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/S6-2-1cf83675/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-2-1cf83675/inputs/seq.fa: 1 curr_seq: _AAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/S6-2-1cf83675/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-2-1cf83675/inputs/seq.fa: 1 curr_seq: _AAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/S6-2-1cf83675/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-2-1cf83675/inputs/seq.fa: 1 curr_seq: _AAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/S6-2-1cf83675/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-2-1cf83675/inputs/seq.fa: 1 curr_seq: _AAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/S6-2-1cf83675/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-2-1cf83675/inputs/seq.fa: 1 curr_seq: _AAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/S6-2-1cf83675/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-2-1cf83675/inputs/seq.fa: 1 curr_seq: _AAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/S6-2-1cf83675/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-2-1cf83675/inputs/seq.fa: 1 curr_seq: _AAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/S6-2-1cf83675/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-2-1cf83675/inputs/seq.fa: 1 curr_seq: _AAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/S6-2-1cf83675/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-2-1cf83675/inputs/seq.fa: 1 curr_seq: _AAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/S6-2-1cf83675/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-2-1cf83675/inputs/seq.fa: 1 curr_seq: _AAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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: -234.585452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.585452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.585452 (E_RNA) where: Base-Base interactions energy: -0.740 where: short stacking energy: -0.740 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -234.585452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.585452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.585452 (E_RNA) where: Base-Base interactions energy: -0.740 where: short stacking energy: -0.740 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 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: 1 Temperature: 1.000000 Total energy: -234.585452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.585452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.585452 (E_RNA) where: Base-Base interactions energy: -0.740 where: short stacking energy: -0.740 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -234.585452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.585452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.585452 (E_RNA) where: Base-Base interactions energy: -0.740 where: short stacking energy: -0.740 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -234.585452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.585452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.585452 (E_RNA) where: Base-Base interactions energy: -0.740 where: short stacking energy: -0.740 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -234.585452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.585452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.585452 (E_RNA) where: Base-Base interactions energy: -0.740 where: short stacking energy: -0.740 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -234.585452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.585452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.585452 (E_RNA) where: Base-Base interactions energy: -0.740 where: short stacking energy: -0.740 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -234.585452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.585452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.585452 (E_RNA) where: Base-Base interactions energy: -0.740 where: short stacking energy: -0.740 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -234.585452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.585452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.585452 (E_RNA) where: Base-Base interactions energy: -0.740 where: short stacking energy: -0.740 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -234.585452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.585452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.585452 (E_RNA) where: Base-Base interactions energy: -0.740 where: short stacking energy: -0.740 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -341.463050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.463050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.463050 (E_RNA) where: Base-Base interactions energy: -173.877 where: short stacking energy: -137.242 Base-Backbone interact. energy: -0.523 local terms energy: -167.063337 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -26.098 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -320.393720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.393720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.393720 (E_RNA) where: Base-Base interactions energy: -144.077 where: short stacking energy: -128.720 Base-Backbone interact. energy: -0.084 local terms energy: -176.232497 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -30.621 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: 2 Temperature: 1.000000 Total energy: -279.145223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.145223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.145223 (E_RNA) where: Base-Base interactions energy: -121.392 where: short stacking energy: -116.365 Base-Backbone interact. energy: -0.044 local terms energy: -157.709551 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -29.333 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -276.380352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.380352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.380352 (E_RNA) where: Base-Base interactions energy: -124.204 where: short stacking energy: -122.225 Base-Backbone interact. energy: -0.086 local terms energy: -152.090474 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -24.625 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: 2 Temperature: 1.100000 Total energy: -247.206301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.206301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.206301 (E_RNA) where: Base-Base interactions energy: -111.455 where: short stacking energy: -109.955 Base-Backbone interact. energy: -0.203 local terms energy: -135.547906 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -12.757 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -287.344367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.344367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.344367 (E_RNA) where: Base-Base interactions energy: -148.318 where: short stacking energy: -117.737 Base-Backbone interact. energy: 0.481 local terms energy: -139.507400 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -236.127876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.127876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.127876 (E_RNA) where: Base-Base interactions energy: -6.450 where: short stacking energy: -6.450 Base-Backbone interact. energy: -0.000 local terms energy: -229.678227 where: bonds (distance) C4'-P energy: -57.947 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -50.169 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -235.949479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.949479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.949479 (E_RNA) where: Base-Base interactions energy: -6.500 where: short stacking energy: -6.500 Base-Backbone interact. energy: -0.000 local terms energy: -229.449855 where: bonds (distance) C4'-P energy: -57.947 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -50.207 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -235.249031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.249031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.249031 (E_RNA) where: Base-Base interactions energy: -2.241 where: short stacking energy: -2.241 Base-Backbone interact. energy: -0.000 local terms energy: -233.008447 where: bonds (distance) C4'-P energy: -58.179 bonds (distance) P-C4' energy: -54.567 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -50.355 tors. eta vs tors. theta energy: -26.439 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -238.716442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.716442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.716442 (E_RNA) where: Base-Base interactions energy: -11.183 where: short stacking energy: -11.183 Base-Backbone interact. energy: -0.000 local terms energy: -227.533404 where: bonds (distance) C4'-P energy: -55.670 bonds (distance) P-C4' energy: -53.624 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -49.617 tors. eta vs tors. theta energy: -25.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -383.619632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.619632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.619632 (E_RNA) where: Base-Base interactions energy: -209.941 where: short stacking energy: -152.914 Base-Backbone interact. energy: 0.624 local terms energy: -174.302152 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -376.921001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.921001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.921001 (E_RNA) where: Base-Base interactions energy: -209.475 where: short stacking energy: -145.015 Base-Backbone interact. energy: -0.224 local terms energy: -167.222069 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -26.816 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -289.969738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.969738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.969738 (E_RNA) where: Base-Base interactions energy: -152.162 where: short stacking energy: -98.504 Base-Backbone interact. energy: -0.235 local terms energy: -137.572693 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -12.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -311.952035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.952035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.952035 (E_RNA) where: Base-Base interactions energy: -174.100 where: short stacking energy: -106.958 Base-Backbone interact. energy: -1.462 local terms energy: -136.390392 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -15.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -279.177076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.177076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.177076 (E_RNA) where: Base-Base interactions energy: -143.643 where: short stacking energy: -95.829 Base-Backbone interact. energy: 0.607 local terms energy: -136.141035 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -283.321350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.321350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.321350 (E_RNA) where: Base-Base interactions energy: -135.981 where: short stacking energy: -73.931 Base-Backbone interact. energy: 0.579 local terms energy: -147.919905 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -10.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -245.413348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.413348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.413348 (E_RNA) where: Base-Base interactions energy: -116.902 where: short stacking energy: -55.141 Base-Backbone interact. energy: -1.881 local terms energy: -126.631094 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -6.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -248.589357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.589357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.589357 (E_RNA) where: Base-Base interactions energy: -124.570 where: short stacking energy: -71.669 Base-Backbone interact. energy: 4.056 local terms energy: -128.075973 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -189.396509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.396509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.396509 (E_RNA) where: Base-Base interactions energy: -65.883 where: short stacking energy: -60.140 Base-Backbone interact. energy: -0.331 local terms energy: -123.182547 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -4.020 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: 3 Temperature: 1.350000 Total energy: -181.026144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.026144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.026144 (E_RNA) where: Base-Base interactions energy: -70.665 where: short stacking energy: -64.628 Base-Backbone interact. energy: -0.365 local terms energy: -109.996270 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: 0.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -408.646078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.646078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.646078 (E_RNA) where: Base-Base interactions energy: -232.072 where: short stacking energy: -131.448 Base-Backbone interact. energy: -0.216 local terms energy: -176.357574 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -25.167 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -374.177240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.177240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.177240 (E_RNA) where: Base-Base interactions energy: -201.114 where: short stacking energy: -115.347 Base-Backbone interact. energy: 1.923 local terms energy: -174.986913 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -350.855615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.855615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.855615 (E_RNA) where: Base-Base interactions energy: -190.334 where: short stacking energy: -118.238 Base-Backbone interact. energy: -0.713 local terms energy: -159.808477 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -330.297622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.297622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.297622 (E_RNA) where: Base-Base interactions energy: -169.770 where: short stacking energy: -108.138 Base-Backbone interact. energy: 1.234 local terms energy: -161.761647 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -280.681273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.681273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.681273 (E_RNA) where: Base-Base interactions energy: -140.029 where: short stacking energy: -109.937 Base-Backbone interact. energy: -0.341 local terms energy: -140.311536 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -270.428404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.428404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.428404 (E_RNA) where: Base-Base interactions energy: -137.228 where: short stacking energy: -93.064 Base-Backbone interact. energy: 0.062 local terms energy: -133.262706 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -11.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -273.735676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.735676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.735676 (E_RNA) where: Base-Base interactions energy: -145.883 where: short stacking energy: -79.526 Base-Backbone interact. energy: 3.619 local terms energy: -131.471661 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -5.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -213.011920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.011920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.011920 (E_RNA) where: Base-Base interactions energy: -90.643 where: short stacking energy: -58.586 Base-Backbone interact. energy: -0.972 local terms energy: -121.397898 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -232.749080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.749080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.749080 (E_RNA) where: Base-Base interactions energy: -105.551 where: short stacking energy: -55.731 Base-Backbone interact. energy: -0.989 local terms energy: -126.208312 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -1.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -174.388550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.388550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.388550 (E_RNA) where: Base-Base interactions energy: -53.253 where: short stacking energy: -51.129 Base-Backbone interact. energy: 0.500 local terms energy: -121.635670 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -444.696023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.696023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.696023 (E_RNA) where: Base-Base interactions energy: -260.764 where: short stacking energy: -153.167 Base-Backbone interact. energy: -0.597 local terms energy: -183.334817 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -400.836047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.836047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.836047 (E_RNA) where: Base-Base interactions energy: -232.773 where: short stacking energy: -141.064 Base-Backbone interact. energy: -1.788 local terms energy: -166.274988 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -30.151 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -404.698748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.698748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.698748 (E_RNA) where: Base-Base interactions energy: -236.062 where: short stacking energy: -125.691 Base-Backbone interact. energy: -0.112 local terms energy: -168.525150 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -28.901 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: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -342.196415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.196415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.196415 (E_RNA) where: Base-Base interactions energy: -196.190 where: short stacking energy: -110.604 Base-Backbone interact. energy: -0.556 local terms energy: -145.450812 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -19.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -346.646677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.646677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.646677 (E_RNA) where: Base-Base interactions energy: -178.074 where: short stacking energy: -114.861 Base-Backbone interact. energy: -0.961 local terms energy: -167.611645 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -23.427 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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -300.135558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.135558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.135558 (E_RNA) where: Base-Base interactions energy: -152.670 where: short stacking energy: -100.375 Base-Backbone interact. energy: -0.793 local terms energy: -146.672397 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -23.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -257.196608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.196608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.196608 (E_RNA) where: Base-Base interactions energy: -110.603 where: short stacking energy: -71.983 Base-Backbone interact. energy: -0.667 local terms energy: -145.926583 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -9.838 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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -209.972521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.972521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.972521 (E_RNA) where: Base-Base interactions energy: -78.788 where: short stacking energy: -55.247 Base-Backbone interact. energy: 0.129 local terms energy: -131.312927 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -29.091 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: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -226.723907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.723907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.723907 (E_RNA) where: Base-Base interactions energy: -107.862 where: short stacking energy: -80.761 Base-Backbone interact. energy: 0.373 local terms energy: -119.234958 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -11.115 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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -231.056568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.056568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.056568 (E_RNA) where: Base-Base interactions energy: -128.051 where: short stacking energy: -65.127 Base-Backbone interact. energy: 1.371 local terms energy: -104.376320 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -14.851 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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -440.482083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.482083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.482083 (E_RNA) where: Base-Base interactions energy: -259.002 where: short stacking energy: -149.901 Base-Backbone interact. energy: -0.847 local terms energy: -180.633278 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -415.037599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.037599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.037599 (E_RNA) where: Base-Base interactions energy: -225.270 where: short stacking energy: -146.789 Base-Backbone interact. energy: -0.761 local terms energy: -189.006418 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -446.635729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.635729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.635729 (E_RNA) where: Base-Base interactions energy: -272.403 where: short stacking energy: -127.694 Base-Backbone interact. energy: -1.901 local terms energy: -172.332148 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -411.566651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.566651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.566651 (E_RNA) where: Base-Base interactions energy: -257.760 where: short stacking energy: -144.957 Base-Backbone interact. energy: -0.415 local terms energy: -153.391946 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -27.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -328.521189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.521189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.521189 (E_RNA) where: Base-Base interactions energy: -182.931 where: short stacking energy: -102.708 Base-Backbone interact. energy: 0.504 local terms energy: -146.093338 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -15.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -358.422216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.422216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.422216 (E_RNA) where: Base-Base interactions energy: -205.809 where: short stacking energy: -112.731 Base-Backbone interact. energy: 1.649 local terms energy: -154.261626 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -256.697600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.697600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.697600 (E_RNA) where: Base-Base interactions energy: -110.775 where: short stacking energy: -70.944 Base-Backbone interact. energy: -1.812 local terms energy: -144.111220 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -12.707 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: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -219.198870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.198870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.198870 (E_RNA) where: Base-Base interactions energy: -116.844 where: short stacking energy: -71.695 Base-Backbone interact. energy: -1.169 local terms energy: -101.186381 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: 7.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -246.697620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.697620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.697620 (E_RNA) where: Base-Base interactions energy: -135.391 where: short stacking energy: -81.492 Base-Backbone interact. energy: -0.805 local terms energy: -110.501706 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -189.106264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.106264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.106264 (E_RNA) where: Base-Base interactions energy: -74.554 where: short stacking energy: -53.360 Base-Backbone interact. energy: 2.555 local terms energy: -117.107621 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: 5.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -461.984643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.984643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.984643 (E_RNA) where: Base-Base interactions energy: -281.186 where: short stacking energy: -138.103 Base-Backbone interact. energy: -0.763 local terms energy: -180.035326 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -29.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -492.784950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.784950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.784950 (E_RNA) where: Base-Base interactions energy: -305.196 where: short stacking energy: -145.705 Base-Backbone interact. energy: 0.518 local terms energy: -188.106657 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -411.341872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.341872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.341872 (E_RNA) where: Base-Base interactions energy: -251.012 where: short stacking energy: -117.520 Base-Backbone interact. energy: -0.639 local terms energy: -159.690948 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -26.828 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: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -354.547967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.547967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.547967 (E_RNA) where: Base-Base interactions energy: -220.768 where: short stacking energy: -86.724 Base-Backbone interact. energy: 0.317 local terms energy: -134.096806 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -7.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -327.836220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.836220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.836220 (E_RNA) where: Base-Base interactions energy: -174.966 where: short stacking energy: -112.165 Base-Backbone interact. energy: 0.016 local terms energy: -152.886623 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -21.458 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: 7 Temperature: 1.150000 Total energy: -375.767760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.767760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.767760 (E_RNA) where: Base-Base interactions energy: -223.880 where: short stacking energy: -114.782 Base-Backbone interact. energy: -1.960 local terms energy: -149.928318 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -19.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -275.597973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.597973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.597973 (E_RNA) where: Base-Base interactions energy: -137.457 where: short stacking energy: -90.470 Base-Backbone interact. energy: -0.279 local terms energy: -137.861635 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -9.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -257.708322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.708322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.708322 (E_RNA) where: Base-Base interactions energy: -131.516 where: short stacking energy: -69.860 Base-Backbone interact. energy: -2.314 local terms energy: -123.878909 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -1.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -217.758620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.758620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.758620 (E_RNA) where: Base-Base interactions energy: -88.060 where: short stacking energy: -41.917 Base-Backbone interact. energy: -0.911 local terms energy: -128.787566 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: 2.302 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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -173.244080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.244080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.244080 (E_RNA) where: Base-Base interactions energy: -63.894 where: short stacking energy: -45.385 Base-Backbone interact. energy: 0.401 local terms energy: -109.751977 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: 2.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -518.747534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.747534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.747534 (E_RNA) where: Base-Base interactions energy: -337.975 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.954 local terms energy: -179.818462 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -435.269013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.269013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.269013 (E_RNA) where: Base-Base interactions energy: -251.004 where: short stacking energy: -128.391 Base-Backbone interact. energy: -1.247 local terms energy: -183.017984 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -34.913 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: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -418.254755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.254755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.254755 (E_RNA) where: Base-Base interactions energy: -240.263 where: short stacking energy: -129.422 Base-Backbone interact. energy: -1.240 local terms energy: -176.751821 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -404.242545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.242545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.242545 (E_RNA) where: Base-Base interactions energy: -240.639 where: short stacking energy: -116.668 Base-Backbone interact. energy: -0.696 local terms energy: -162.907081 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -385.189326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.189326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.189326 (E_RNA) where: Base-Base interactions energy: -227.641 where: short stacking energy: -107.825 Base-Backbone interact. energy: -0.862 local terms energy: -156.686362 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -331.684816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.684816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.684816 (E_RNA) where: Base-Base interactions energy: -183.790 where: short stacking energy: -101.865 Base-Backbone interact. energy: -0.337 local terms energy: -147.557022 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -16.187 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: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -276.776419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.776419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.776419 (E_RNA) where: Base-Base interactions energy: -131.606 where: short stacking energy: -89.537 Base-Backbone interact. energy: -0.577 local terms energy: -144.593633 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -15.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -251.053221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.053221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.053221 (E_RNA) where: Base-Base interactions energy: -123.449 where: short stacking energy: -81.653 Base-Backbone interact. energy: -0.138 local terms energy: -127.467057 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -9.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -193.792211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.792211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.792211 (E_RNA) where: Base-Base interactions energy: -53.820 where: short stacking energy: -51.991 Base-Backbone interact. energy: -0.702 local terms energy: -139.270273 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -6.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -191.612061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.612061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.612061 (E_RNA) where: Base-Base interactions energy: -67.229 where: short stacking energy: -34.141 Base-Backbone interact. energy: -0.278 local terms energy: -124.105617 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -0.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -544.576484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.576484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.576484 (E_RNA) where: Base-Base interactions energy: -353.989 where: short stacking energy: -154.740 Base-Backbone interact. energy: -1.222 local terms energy: -189.365783 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -461.465968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.465968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.465968 (E_RNA) where: Base-Base interactions energy: -287.155 where: short stacking energy: -146.093 Base-Backbone interact. energy: -0.995 local terms energy: -173.316446 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -428.901748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.901748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.901748 (E_RNA) where: Base-Base interactions energy: -258.572 where: short stacking energy: -131.267 Base-Backbone interact. energy: 2.695 local terms energy: -173.024807 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -37.002 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: 9 Temperature: 1.050000 Total energy: -428.320485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.320485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.320485 (E_RNA) where: Base-Base interactions energy: -272.644 where: short stacking energy: -137.112 Base-Backbone interact. energy: 4.799 local terms energy: -160.475236 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -33.914 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: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -439.805185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.805185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.805185 (E_RNA) where: Base-Base interactions energy: -272.996 where: short stacking energy: -124.727 Base-Backbone interact. energy: -1.029 local terms energy: -165.780541 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -309.024627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.024627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.024627 (E_RNA) where: Base-Base interactions energy: -173.155 where: short stacking energy: -94.390 Base-Backbone interact. energy: 0.701 local terms energy: -136.570590 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -12.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -272.389317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.389317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.389317 (E_RNA) where: Base-Base interactions energy: -119.368 where: short stacking energy: -74.288 Base-Backbone interact. energy: -1.214 local terms energy: -151.808049 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -10.208 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: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -299.777698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.777698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.777698 (E_RNA) where: Base-Base interactions energy: -176.123 where: short stacking energy: -92.960 Base-Backbone interact. energy: -1.630 local terms energy: -122.024598 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -229.529693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.529693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.529693 (E_RNA) where: Base-Base interactions energy: -96.788 where: short stacking energy: -67.626 Base-Backbone interact. energy: 3.747 local terms energy: -136.488908 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -193.284469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.284469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.284469 (E_RNA) where: Base-Base interactions energy: -73.539 where: short stacking energy: -54.217 Base-Backbone interact. energy: -0.365 local terms energy: -119.379977 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -1.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -548.123785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.123785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.123785 (E_RNA) where: Base-Base interactions energy: -360.833 where: short stacking energy: -165.771 Base-Backbone interact. energy: -1.743 local terms energy: -185.548011 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -455.633679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.633679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.633679 (E_RNA) where: Base-Base interactions energy: -285.134 where: short stacking energy: -141.606 Base-Backbone interact. energy: -0.679 local terms energy: -169.821174 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -440.941919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.941919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.941919 (E_RNA) where: Base-Base interactions energy: -271.688 where: short stacking energy: -143.857 Base-Backbone interact. energy: -1.134 local terms energy: -168.119359 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -460.440309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.440309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.440309 (E_RNA) where: Base-Base interactions energy: -283.064 where: short stacking energy: -147.322 Base-Backbone interact. energy: -0.647 local terms energy: -176.729501 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -466.255857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.255857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.255857 (E_RNA) where: Base-Base interactions energy: -304.787 where: short stacking energy: -137.127 Base-Backbone interact. energy: -1.597 local terms energy: -159.872499 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -306.130898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.130898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.130898 (E_RNA) where: Base-Base interactions energy: -151.430 where: short stacking energy: -79.577 Base-Backbone interact. energy: -0.823 local terms energy: -153.877991 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -12.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -302.468941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.468941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.468941 (E_RNA) where: Base-Base interactions energy: -159.880 where: short stacking energy: -83.164 Base-Backbone interact. energy: 1.174 local terms energy: -143.762237 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -13.410 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: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -265.429773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.429773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.429773 (E_RNA) where: Base-Base interactions energy: -126.776 where: short stacking energy: -95.397 Base-Backbone interact. energy: -1.258 local terms energy: -137.396512 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -8.371 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: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -194.478342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.478342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.478342 (E_RNA) where: Base-Base interactions energy: -59.779 where: short stacking energy: -52.043 Base-Backbone interact. energy: -1.277 local terms energy: -133.422059 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -9.692 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: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -169.047224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.047224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.047224 (E_RNA) where: Base-Base interactions energy: -65.815 where: short stacking energy: -52.949 Base-Backbone interact. energy: -1.065 local terms energy: -102.167133 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: 6.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -565.518955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.518955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.518955 (E_RNA) where: Base-Base interactions energy: -375.066 where: short stacking energy: -166.587 Base-Backbone interact. energy: 0.410 local terms energy: -190.862485 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -469.013076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.013076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.013076 (E_RNA) where: Base-Base interactions energy: -293.492 where: short stacking energy: -145.808 Base-Backbone interact. energy: -0.482 local terms energy: -175.039212 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -437.464031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.464031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.464031 (E_RNA) where: Base-Base interactions energy: -281.662 where: short stacking energy: -153.288 Base-Backbone interact. energy: 2.497 local terms energy: -158.299423 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -39.868 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: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -480.659692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.659692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.659692 (E_RNA) where: Base-Base interactions energy: -298.584 where: short stacking energy: -134.436 Base-Backbone interact. energy: -1.036 local terms energy: -181.039646 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -430.316792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.316792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.316792 (E_RNA) where: Base-Base interactions energy: -273.262 where: short stacking energy: -116.229 Base-Backbone interact. energy: -0.426 local terms energy: -156.629268 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -362.632861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.632861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.632861 (E_RNA) where: Base-Base interactions energy: -199.430 where: short stacking energy: -97.522 Base-Backbone interact. energy: 1.025 local terms energy: -164.228030 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -16.742 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: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -312.560621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.560621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.560621 (E_RNA) where: Base-Base interactions energy: -178.530 where: short stacking energy: -109.731 Base-Backbone interact. energy: -1.011 local terms energy: -133.019755 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -252.551108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.551108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.551108 (E_RNA) where: Base-Base interactions energy: -115.076 where: short stacking energy: -61.007 Base-Backbone interact. energy: 1.410 local terms energy: -138.885286 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -4.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -193.958556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.958556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.958556 (E_RNA) where: Base-Base interactions energy: -64.176 where: short stacking energy: -65.476 Base-Backbone interact. energy: 1.365 local terms energy: -131.147632 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: 2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -190.605942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.605942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.605942 (E_RNA) where: Base-Base interactions energy: -72.859 where: short stacking energy: -66.363 Base-Backbone interact. energy: -0.238 local terms energy: -117.508597 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -10.602 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: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -551.469308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.469308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.469308 (E_RNA) where: Base-Base interactions energy: -368.679 where: short stacking energy: -162.754 Base-Backbone interact. energy: 0.485 local terms energy: -183.276049 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -43.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -473.757729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.757729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.757729 (E_RNA) where: Base-Base interactions energy: -289.936 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.064 local terms energy: -183.757179 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -506.357531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.357531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.357531 (E_RNA) where: Base-Base interactions energy: -331.367 where: short stacking energy: -150.427 Base-Backbone interact. energy: 0.934 local terms energy: -175.924653 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -451.467978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.467978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.467978 (E_RNA) where: Base-Base interactions energy: -288.488 where: short stacking energy: -132.865 Base-Backbone interact. energy: -0.971 local terms energy: -162.008474 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -32.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -372.750924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.750924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.750924 (E_RNA) where: Base-Base interactions energy: -228.137 where: short stacking energy: -113.578 Base-Backbone interact. energy: -0.576 local terms energy: -144.037125 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -12.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -378.615692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.615692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.615692 (E_RNA) where: Base-Base interactions energy: -225.803 where: short stacking energy: -111.161 Base-Backbone interact. energy: -0.905 local terms energy: -151.907536 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -326.772619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.772619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.772619 (E_RNA) where: Base-Base interactions energy: -167.685 where: short stacking energy: -96.157 Base-Backbone interact. energy: -0.808 local terms energy: -158.279681 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -20.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -253.370641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.370641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.370641 (E_RNA) where: Base-Base interactions energy: -120.122 where: short stacking energy: -76.969 Base-Backbone interact. energy: -0.595 local terms energy: -132.654183 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -8.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -180.630227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.630227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.630227 (E_RNA) where: Base-Base interactions energy: -58.294 where: short stacking energy: -53.720 Base-Backbone interact. energy: -0.559 local terms energy: -121.776948 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: 2.794 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: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -163.117697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.117697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.117697 (E_RNA) where: Base-Base interactions energy: -46.339 where: short stacking energy: -35.078 Base-Backbone interact. energy: -1.876 local terms energy: -114.902917 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: 12.968 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: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -561.309665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.309665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.309665 (E_RNA) where: Base-Base interactions energy: -374.685 where: short stacking energy: -141.080 Base-Backbone interact. energy: -1.369 local terms energy: -185.256343 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -537.878435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.878435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.878435 (E_RNA) where: Base-Base interactions energy: -350.682 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.577 local terms energy: -186.619895 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -476.414223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.414223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.414223 (E_RNA) where: Base-Base interactions energy: -308.508 where: short stacking energy: -152.086 Base-Backbone interact. energy: 0.640 local terms energy: -168.545360 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -440.182729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.182729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.182729 (E_RNA) where: Base-Base interactions energy: -275.086 where: short stacking energy: -120.207 Base-Backbone interact. energy: 1.539 local terms energy: -166.635644 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -394.171744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.171744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.171744 (E_RNA) where: Base-Base interactions energy: -243.084 where: short stacking energy: -110.238 Base-Backbone interact. energy: -0.546 local terms energy: -150.542235 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -353.578244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.578244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.578244 (E_RNA) where: Base-Base interactions energy: -197.670 where: short stacking energy: -108.921 Base-Backbone interact. energy: -0.279 local terms energy: -155.629404 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -29.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -354.578423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.578423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.578423 (E_RNA) where: Base-Base interactions energy: -206.259 where: short stacking energy: -98.495 Base-Backbone interact. energy: 0.596 local terms energy: -148.915462 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -19.285 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: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -253.489429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.489429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.489429 (E_RNA) where: Base-Base interactions energy: -132.165 where: short stacking energy: -89.357 Base-Backbone interact. energy: -0.643 local terms energy: -120.682246 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -10.886 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: 13 Temperature: 1.300000 Total energy: -203.294820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.294820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.294820 (E_RNA) where: Base-Base interactions energy: -84.247 where: short stacking energy: -68.642 Base-Backbone interact. energy: -0.059 local terms energy: -118.988728 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -196.456012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.456012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.456012 (E_RNA) where: Base-Base interactions energy: -76.891 where: short stacking energy: -75.184 Base-Backbone interact. energy: -0.696 local terms energy: -118.868818 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -2.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -587.426834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.426834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.426834 (E_RNA) where: Base-Base interactions energy: -398.820 where: short stacking energy: -159.652 Base-Backbone interact. energy: -0.675 local terms energy: -187.932246 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -560.778291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.778291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.778291 (E_RNA) where: Base-Base interactions energy: -378.085 where: short stacking energy: -174.356 Base-Backbone interact. energy: 2.070 local terms energy: -184.762429 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -44.359 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: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -476.627069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.627069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.627069 (E_RNA) where: Base-Base interactions energy: -299.108 where: short stacking energy: -142.150 Base-Backbone interact. energy: -0.722 local terms energy: -176.796895 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -416.496297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.496297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.496297 (E_RNA) where: Base-Base interactions energy: -266.658 where: short stacking energy: -133.410 Base-Backbone interact. energy: -1.248 local terms energy: -148.589926 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -398.810180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.810180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.810180 (E_RNA) where: Base-Base interactions energy: -239.130 where: short stacking energy: -124.563 Base-Backbone interact. energy: -0.679 local terms energy: -159.000807 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -27.904 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: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -393.432655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.432655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.432655 (E_RNA) where: Base-Base interactions energy: -227.957 where: short stacking energy: -105.843 Base-Backbone interact. energy: -1.013 local terms energy: -164.462025 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -28.260 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: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -312.165213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.165213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.165213 (E_RNA) where: Base-Base interactions energy: -177.100 where: short stacking energy: -86.917 Base-Backbone interact. energy: 1.592 local terms energy: -136.657375 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -243.084270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.084270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.084270 (E_RNA) where: Base-Base interactions energy: -110.631 where: short stacking energy: -77.812 Base-Backbone interact. energy: -0.992 local terms energy: -131.461059 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -14.988 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: 14 Temperature: 1.300000 Total energy: -188.732452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.732452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.732452 (E_RNA) where: Base-Base interactions energy: -67.489 where: short stacking energy: -67.589 Base-Backbone interact. energy: -0.306 local terms energy: -120.937315 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: 1.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -176.206795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.206795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.206795 (E_RNA) where: Base-Base interactions energy: -55.586 where: short stacking energy: -33.440 Base-Backbone interact. energy: 3.134 local terms energy: -123.754831 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -610.655738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.655738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.655738 (E_RNA) where: Base-Base interactions energy: -416.765 where: short stacking energy: -166.884 Base-Backbone interact. energy: -2.004 local terms energy: -191.886506 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -570.944642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.944642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.944642 (E_RNA) where: Base-Base interactions energy: -366.628 where: short stacking energy: -179.057 Base-Backbone interact. energy: -0.635 local terms energy: -203.681514 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -52.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -505.505282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.505282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.505282 (E_RNA) where: Base-Base interactions energy: -318.646 where: short stacking energy: -149.353 Base-Backbone interact. energy: -1.795 local terms energy: -185.063813 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -462.543489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.543489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.543489 (E_RNA) where: Base-Base interactions energy: -292.312 where: short stacking energy: -135.972 Base-Backbone interact. energy: -0.606 local terms energy: -169.625467 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -34.557 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: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -390.207068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.207068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.207068 (E_RNA) where: Base-Base interactions energy: -239.058 where: short stacking energy: -106.953 Base-Backbone interact. energy: -0.541 local terms energy: -150.608172 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -391.267639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.267639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.267639 (E_RNA) where: Base-Base interactions energy: -232.732 where: short stacking energy: -108.443 Base-Backbone interact. energy: -1.438 local terms energy: -157.097853 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -23.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -338.923559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.923559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.923559 (E_RNA) where: Base-Base interactions energy: -191.029 where: short stacking energy: -106.822 Base-Backbone interact. energy: -0.375 local terms energy: -147.520226 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -207.907138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.907138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.907138 (E_RNA) where: Base-Base interactions energy: -73.102 where: short stacking energy: -68.438 Base-Backbone interact. energy: -0.449 local terms energy: -134.355667 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -9.646 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: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -211.897555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.897555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.897555 (E_RNA) where: Base-Base interactions energy: -86.384 where: short stacking energy: -51.607 Base-Backbone interact. energy: -0.407 local terms energy: -125.107134 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -3.172 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: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -167.807746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.807746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.807746 (E_RNA) where: Base-Base interactions energy: -67.942 where: short stacking energy: -43.289 Base-Backbone interact. energy: 3.372 local terms energy: -103.238357 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: 8.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -610.839324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.839324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.839324 (E_RNA) where: Base-Base interactions energy: -417.639 where: short stacking energy: -173.491 Base-Backbone interact. energy: -0.638 local terms energy: -192.562726 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -581.210741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.210741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.210741 (E_RNA) where: Base-Base interactions energy: -376.645 where: short stacking energy: -172.802 Base-Backbone interact. energy: 0.001 local terms energy: -204.566586 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -50.884 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: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -464.719552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.719552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.719552 (E_RNA) where: Base-Base interactions energy: -296.709 where: short stacking energy: -135.925 Base-Backbone interact. energy: -0.303 local terms energy: -167.707606 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -30.661 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: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -492.104969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.104969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.104969 (E_RNA) where: Base-Base interactions energy: -320.469 where: short stacking energy: -148.833 Base-Backbone interact. energy: 0.925 local terms energy: -172.561351 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -395.194743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.194743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.194743 (E_RNA) where: Base-Base interactions energy: -238.492 where: short stacking energy: -118.448 Base-Backbone interact. energy: -0.821 local terms energy: -155.881702 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -24.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -385.842376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.842376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.842376 (E_RNA) where: Base-Base interactions energy: -247.205 where: short stacking energy: -109.306 Base-Backbone interact. energy: -1.196 local terms energy: -137.441523 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -327.924509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.924509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.924509 (E_RNA) where: Base-Base interactions energy: -191.906 where: short stacking energy: -104.110 Base-Backbone interact. energy: -0.431 local terms energy: -135.586970 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -226.015262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.015262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.015262 (E_RNA) where: Base-Base interactions energy: -102.105 where: short stacking energy: -76.460 Base-Backbone interact. energy: -0.874 local terms energy: -123.037113 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -181.634545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.634545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.634545 (E_RNA) where: Base-Base interactions energy: -64.732 where: short stacking energy: -61.439 Base-Backbone interact. energy: -0.648 local terms energy: -116.253701 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: 0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -198.493879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.493879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.493879 (E_RNA) where: Base-Base interactions energy: -80.673 where: short stacking energy: -53.054 Base-Backbone interact. energy: -0.749 local terms energy: -117.071855 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: 3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -595.889908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.889908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.889908 (E_RNA) where: Base-Base interactions energy: -406.676 where: short stacking energy: -167.858 Base-Backbone interact. energy: 0.446 local terms energy: -189.659962 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -52.573 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: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -605.516090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.516090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.516090 (E_RNA) where: Base-Base interactions energy: -402.431 where: short stacking energy: -184.827 Base-Backbone interact. energy: -0.643 local terms energy: -202.442009 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -53.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -487.583478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.583478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.583478 (E_RNA) where: Base-Base interactions energy: -313.703 where: short stacking energy: -147.072 Base-Backbone interact. energy: 0.930 local terms energy: -174.810198 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -474.402806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.402806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.402806 (E_RNA) where: Base-Base interactions energy: -296.969 where: short stacking energy: -147.170 Base-Backbone interact. energy: 0.588 local terms energy: -178.021842 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -417.545781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.545781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.545781 (E_RNA) where: Base-Base interactions energy: -264.235 where: short stacking energy: -132.822 Base-Backbone interact. energy: -0.815 local terms energy: -152.496272 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -333.614813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.614813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.614813 (E_RNA) where: Base-Base interactions energy: -188.428 where: short stacking energy: -85.664 Base-Backbone interact. energy: -1.431 local terms energy: -143.755220 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -353.923354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.923354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.923354 (E_RNA) where: Base-Base interactions energy: -198.283 where: short stacking energy: -116.137 Base-Backbone interact. energy: -0.488 local terms energy: -155.151981 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -25.726 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: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -239.647286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.647286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.647286 (E_RNA) where: Base-Base interactions energy: -105.430 where: short stacking energy: -75.085 Base-Backbone interact. energy: -0.760 local terms energy: -133.457234 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -1.344 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: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -201.761656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.761656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.761656 (E_RNA) where: Base-Base interactions energy: -68.555 where: short stacking energy: -61.787 Base-Backbone interact. energy: 1.830 local terms energy: -135.036907 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -9.119 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: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -186.767353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.767353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.767353 (E_RNA) where: Base-Base interactions energy: -61.638 where: short stacking energy: -32.668 Base-Backbone interact. energy: -0.018 local terms energy: -125.111348 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: 4.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -600.939566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.939566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.939566 (E_RNA) where: Base-Base interactions energy: -422.645 where: short stacking energy: -172.824 Base-Backbone interact. energy: -0.602 local terms energy: -177.692944 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -603.152143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.152143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.152143 (E_RNA) where: Base-Base interactions energy: -417.574 where: short stacking energy: -189.598 Base-Backbone interact. energy: 1.215 local terms energy: -186.793310 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -53.508 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: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -467.002250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.002250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.002250 (E_RNA) where: Base-Base interactions energy: -285.987 where: short stacking energy: -149.691 Base-Backbone interact. energy: -0.961 local terms energy: -180.053646 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -30.577 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: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -471.775441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.775441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.775441 (E_RNA) where: Base-Base interactions energy: -295.237 where: short stacking energy: -135.516 Base-Backbone interact. energy: -0.676 local terms energy: -175.862464 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -32.981 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: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -424.163625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.163625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.163625 (E_RNA) where: Base-Base interactions energy: -273.461 where: short stacking energy: -128.676 Base-Backbone interact. energy: -1.654 local terms energy: -149.048850 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -374.201206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.201206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.201206 (E_RNA) where: Base-Base interactions energy: -212.561 where: short stacking energy: -124.423 Base-Backbone interact. energy: -0.600 local terms energy: -161.040200 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -309.415116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.415116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.415116 (E_RNA) where: Base-Base interactions energy: -177.158 where: short stacking energy: -82.069 Base-Backbone interact. energy: -0.236 local terms energy: -132.021180 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -15.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -216.094844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.094844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.094844 (E_RNA) where: Base-Base interactions energy: -87.668 where: short stacking energy: -63.150 Base-Backbone interact. energy: -1.999 local terms energy: -126.428294 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: 1.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -185.804236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.804236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.804236 (E_RNA) where: Base-Base interactions energy: -58.483 where: short stacking energy: -56.870 Base-Backbone interact. energy: -0.319 local terms energy: -127.001662 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -1.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -237.626091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.626091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.626091 (E_RNA) where: Base-Base interactions energy: -121.543 where: short stacking energy: -73.711 Base-Backbone interact. energy: -0.815 local terms energy: -115.267860 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -5.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -594.202979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.202979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.202979 (E_RNA) where: Base-Base interactions energy: -401.846 where: short stacking energy: -155.495 Base-Backbone interact. energy: -0.402 local terms energy: -191.955582 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -611.420364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.420364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.420364 (E_RNA) where: Base-Base interactions energy: -392.851 where: short stacking energy: -191.562 Base-Backbone interact. energy: -1.559 local terms energy: -217.009729 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -60.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -472.946052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.946052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.946052 (E_RNA) where: Base-Base interactions energy: -292.044 where: short stacking energy: -138.497 Base-Backbone interact. energy: -1.764 local terms energy: -179.137845 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -35.844 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: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -462.157882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.157882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.157882 (E_RNA) where: Base-Base interactions energy: -291.128 where: short stacking energy: -140.068 Base-Backbone interact. energy: -0.644 local terms energy: -170.385817 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -34.171 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: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -409.384282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.384282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.384282 (E_RNA) where: Base-Base interactions energy: -255.285 where: short stacking energy: -109.236 Base-Backbone interact. energy: -1.177 local terms energy: -152.922938 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -338.906756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.906756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.906756 (E_RNA) where: Base-Base interactions energy: -177.447 where: short stacking energy: -105.919 Base-Backbone interact. energy: 1.114 local terms energy: -162.573765 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -23.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -304.739805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.739805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.739805 (E_RNA) where: Base-Base interactions energy: -165.424 where: short stacking energy: -104.292 Base-Backbone interact. energy: -0.504 local terms energy: -138.812242 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -15.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -265.807170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.807170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.807170 (E_RNA) where: Base-Base interactions energy: -132.859 where: short stacking energy: -80.767 Base-Backbone interact. energy: 0.152 local terms energy: -133.100342 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -14.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -186.940314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.940314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.940314 (E_RNA) where: Base-Base interactions energy: -75.241 where: short stacking energy: -75.629 Base-Backbone interact. energy: -0.840 local terms energy: -110.858731 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -5.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -234.859076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.859076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.859076 (E_RNA) where: Base-Base interactions energy: -112.175 where: short stacking energy: -72.861 Base-Backbone interact. energy: 0.580 local terms energy: -123.264140 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -630.473421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.473421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.473421 (E_RNA) where: Base-Base interactions energy: -426.851 where: short stacking energy: -191.688 Base-Backbone interact. energy: -0.211 local terms energy: -203.411615 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -57.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -588.140430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.140430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.140430 (E_RNA) where: Base-Base interactions energy: -408.159 where: short stacking energy: -173.464 Base-Backbone interact. energy: -1.061 local terms energy: -178.920714 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -495.710962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.710962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.710962 (E_RNA) where: Base-Base interactions energy: -315.718 where: short stacking energy: -167.280 Base-Backbone interact. energy: -1.077 local terms energy: -178.916412 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -469.070727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.070727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.070727 (E_RNA) where: Base-Base interactions energy: -280.295 where: short stacking energy: -129.450 Base-Backbone interact. energy: -0.583 local terms energy: -188.193245 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -418.467056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.467056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.467056 (E_RNA) where: Base-Base interactions energy: -259.769 where: short stacking energy: -128.388 Base-Backbone interact. energy: -1.263 local terms energy: -157.434905 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -351.528441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.528441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.528441 (E_RNA) where: Base-Base interactions energy: -192.039 where: short stacking energy: -90.178 Base-Backbone interact. energy: -0.143 local terms energy: -159.346319 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -16.984 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: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -267.208101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.208101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.208101 (E_RNA) where: Base-Base interactions energy: -135.749 where: short stacking energy: -81.436 Base-Backbone interact. energy: -0.493 local terms energy: -130.965943 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -12.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -297.922072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.922072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.922072 (E_RNA) where: Base-Base interactions energy: -154.548 where: short stacking energy: -77.218 Base-Backbone interact. energy: 0.405 local terms energy: -143.778364 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -26.297 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: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -194.430468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.430468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.430468 (E_RNA) where: Base-Base interactions energy: -71.289 where: short stacking energy: -61.026 Base-Backbone interact. energy: 0.071 local terms energy: -123.212503 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -4.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -170.627103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.627103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.627103 (E_RNA) where: Base-Base interactions energy: -48.970 where: short stacking energy: -33.638 Base-Backbone interact. energy: 3.127 local terms energy: -124.783893 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -650.706220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.706220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.706220 (E_RNA) where: Base-Base interactions energy: -440.319 where: short stacking energy: -195.587 Base-Backbone interact. energy: -0.273 local terms energy: -210.113781 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -573.493713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.493713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.493713 (E_RNA) where: Base-Base interactions energy: -393.876 where: short stacking energy: -154.197 Base-Backbone interact. energy: -0.529 local terms energy: -179.088906 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -45.312 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: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -490.191461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.191461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.191461 (E_RNA) where: Base-Base interactions energy: -298.993 where: short stacking energy: -157.633 Base-Backbone interact. energy: -2.503 local terms energy: -188.695491 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -482.215571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.215571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.215571 (E_RNA) where: Base-Base interactions energy: -298.535 where: short stacking energy: -134.633 Base-Backbone interact. energy: -1.004 local terms energy: -182.676061 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -40.394 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: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -479.735933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.735933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.735933 (E_RNA) where: Base-Base interactions energy: -325.828 where: short stacking energy: -131.313 Base-Backbone interact. energy: 1.594 local terms energy: -155.502508 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -301.703784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.703784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.703784 (E_RNA) where: Base-Base interactions energy: -161.085 where: short stacking energy: -95.433 Base-Backbone interact. energy: -1.707 local terms energy: -138.911757 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -14.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -250.794981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.794981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.794981 (E_RNA) where: Base-Base interactions energy: -121.785 where: short stacking energy: -72.285 Base-Backbone interact. energy: -1.830 local terms energy: -127.180462 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -2.767 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: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -291.833118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.833118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.833118 (E_RNA) where: Base-Base interactions energy: -165.950 where: short stacking energy: -90.500 Base-Backbone interact. energy: -0.577 local terms energy: -125.306262 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -6.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -192.544066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.544066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.544066 (E_RNA) where: Base-Base interactions energy: -88.005 where: short stacking energy: -50.855 Base-Backbone interact. energy: 1.776 local terms energy: -106.314333 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: 3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -173.971222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.971222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.971222 (E_RNA) where: Base-Base interactions energy: -63.334 where: short stacking energy: -58.476 Base-Backbone interact. energy: -1.328 local terms energy: -109.309333 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -1.646 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: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -655.651627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.651627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.651627 (E_RNA) where: Base-Base interactions energy: -453.942 where: short stacking energy: -191.573 Base-Backbone interact. energy: -1.189 local terms energy: -200.520496 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -53.779 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: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -595.261235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.261235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.261235 (E_RNA) where: Base-Base interactions energy: -406.060 where: short stacking energy: -184.732 Base-Backbone interact. energy: -0.168 local terms energy: -189.033568 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -51.082 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: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -482.027627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.027627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.027627 (E_RNA) where: Base-Base interactions energy: -293.108 where: short stacking energy: -140.776 Base-Backbone interact. energy: -1.068 local terms energy: -187.852518 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -485.619988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.619988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.619988 (E_RNA) where: Base-Base interactions energy: -305.647 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.460 local terms energy: -179.512663 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -467.816938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.816938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.816938 (E_RNA) where: Base-Base interactions energy: -310.802 where: short stacking energy: -129.048 Base-Backbone interact. energy: -1.007 local terms energy: -156.007850 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -315.148446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.148446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.148446 (E_RNA) where: Base-Base interactions energy: -170.749 where: short stacking energy: -104.459 Base-Backbone interact. energy: 3.083 local terms energy: -147.481582 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -13.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -336.836459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.836459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.836459 (E_RNA) where: Base-Base interactions energy: -188.368 where: short stacking energy: -111.947 Base-Backbone interact. energy: 0.837 local terms energy: -149.306138 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -17.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -257.388874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.388874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.388874 (E_RNA) where: Base-Base interactions energy: -143.387 where: short stacking energy: -92.783 Base-Backbone interact. energy: -0.532 local terms energy: -113.469956 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -7.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -226.142955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.142955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.142955 (E_RNA) where: Base-Base interactions energy: -103.755 where: short stacking energy: -57.827 Base-Backbone interact. energy: -0.916 local terms energy: -121.472425 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -186.156947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.156947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.156947 (E_RNA) where: Base-Base interactions energy: -78.884 where: short stacking energy: -69.523 Base-Backbone interact. energy: -0.581 local terms energy: -106.692436 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -5.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -655.515658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.515658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.515658 (E_RNA) where: Base-Base interactions energy: -441.952 where: short stacking energy: -196.099 Base-Backbone interact. energy: -2.162 local terms energy: -211.402137 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -61.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -611.127890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.127890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.127890 (E_RNA) where: Base-Base interactions energy: -402.015 where: short stacking energy: -178.554 Base-Backbone interact. energy: -2.393 local terms energy: -206.719801 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -58.170 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: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -508.187585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.187585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.187585 (E_RNA) where: Base-Base interactions energy: -325.758 where: short stacking energy: -177.773 Base-Backbone interact. energy: -1.203 local terms energy: -181.226803 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -463.542561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.542561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.542561 (E_RNA) where: Base-Base interactions energy: -304.147 where: short stacking energy: -135.642 Base-Backbone interact. energy: -0.530 local terms energy: -158.865146 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -26.015 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: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -422.973615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.973615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.973615 (E_RNA) where: Base-Base interactions energy: -266.769 where: short stacking energy: -132.569 Base-Backbone interact. energy: -0.477 local terms energy: -155.727974 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -337.703132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.703132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.703132 (E_RNA) where: Base-Base interactions energy: -181.672 where: short stacking energy: -108.551 Base-Backbone interact. energy: 1.702 local terms energy: -157.733524 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -27.966 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: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -305.026940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.026940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.026940 (E_RNA) where: Base-Base interactions energy: -165.433 where: short stacking energy: -113.905 Base-Backbone interact. energy: -0.552 local terms energy: -139.042242 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -265.371528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.371528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.371528 (E_RNA) where: Base-Base interactions energy: -143.634 where: short stacking energy: -72.397 Base-Backbone interact. energy: 0.009 local terms energy: -121.747169 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -12.511 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: 23 Temperature: 1.300000 Total energy: -270.510256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.510256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.510256 (E_RNA) where: Base-Base interactions energy: -151.725 where: short stacking energy: -77.276 Base-Backbone interact. energy: -1.334 local terms energy: -117.450983 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -162.185969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.185969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.185969 (E_RNA) where: Base-Base interactions energy: -44.124 where: short stacking energy: -42.621 Base-Backbone interact. energy: -0.792 local terms energy: -117.270501 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: 1.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -660.437233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.437233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.437233 (E_RNA) where: Base-Base interactions energy: -453.809 where: short stacking energy: -202.469 Base-Backbone interact. energy: 1.272 local terms energy: -207.899778 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -59.252 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: 24 Temperature: 0.950000 Total energy: -578.776230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.776230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.776230 (E_RNA) where: Base-Base interactions energy: -384.537 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.894 local terms energy: -193.345733 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -22.610 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: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -506.426608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.426608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.426608 (E_RNA) where: Base-Base interactions energy: -321.899 where: short stacking energy: -172.487 Base-Backbone interact. energy: -0.851 local terms energy: -183.676386 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -55.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -513.383901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.383901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.383901 (E_RNA) where: Base-Base interactions energy: -339.171 where: short stacking energy: -143.774 Base-Backbone interact. energy: -1.067 local terms energy: -173.145276 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -439.145125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.145125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.145125 (E_RNA) where: Base-Base interactions energy: -263.257 where: short stacking energy: -135.509 Base-Backbone interact. energy: 0.128 local terms energy: -176.016966 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -356.621076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.621076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.621076 (E_RNA) where: Base-Base interactions energy: -207.447 where: short stacking energy: -104.871 Base-Backbone interact. energy: -0.596 local terms energy: -148.577252 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -311.649132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.649132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.649132 (E_RNA) where: Base-Base interactions energy: -164.622 where: short stacking energy: -94.310 Base-Backbone interact. energy: -0.399 local terms energy: -146.627859 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -288.002402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.002402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.002402 (E_RNA) where: Base-Base interactions energy: -145.229 where: short stacking energy: -83.987 Base-Backbone interact. energy: -1.763 local terms energy: -141.009763 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -9.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -243.822562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.822562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.822562 (E_RNA) where: Base-Base interactions energy: -114.906 where: short stacking energy: -65.822 Base-Backbone interact. energy: -1.130 local terms energy: -127.787145 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -19.151 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: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -193.394950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.394950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.394950 (E_RNA) where: Base-Base interactions energy: -60.981 where: short stacking energy: -60.981 Base-Backbone interact. energy: -0.440 local terms energy: -131.973809 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -5.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -654.607447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.607447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.607447 (E_RNA) where: Base-Base interactions energy: -437.901 where: short stacking energy: -179.734 Base-Backbone interact. energy: -0.242 local terms energy: -216.464988 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -56.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -571.786240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.786240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.786240 (E_RNA) where: Base-Base interactions energy: -387.205 where: short stacking energy: -171.420 Base-Backbone interact. energy: -0.617 local terms energy: -183.964188 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -543.352574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.352574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.352574 (E_RNA) where: Base-Base interactions energy: -357.232 where: short stacking energy: -160.857 Base-Backbone interact. energy: 0.180 local terms energy: -186.300433 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -501.148255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.148255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.148255 (E_RNA) where: Base-Base interactions energy: -339.430 where: short stacking energy: -131.642 Base-Backbone interact. energy: -0.235 local terms energy: -161.482736 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -440.123503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.123503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.123503 (E_RNA) where: Base-Base interactions energy: -285.342 where: short stacking energy: -139.407 Base-Backbone interact. energy: -2.303 local terms energy: -152.478621 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -398.141710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.141710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.141710 (E_RNA) where: Base-Base interactions energy: -248.502 where: short stacking energy: -116.935 Base-Backbone interact. energy: -0.037 local terms energy: -149.603022 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -273.864784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.864784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.864784 (E_RNA) where: Base-Base interactions energy: -146.709 where: short stacking energy: -81.263 Base-Backbone interact. energy: -1.214 local terms energy: -125.941397 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -7.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -283.239545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.239545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.239545 (E_RNA) where: Base-Base interactions energy: -139.297 where: short stacking energy: -100.294 Base-Backbone interact. energy: -0.286 local terms energy: -143.656340 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -193.985889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.985889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.985889 (E_RNA) where: Base-Base interactions energy: -74.391 where: short stacking energy: -60.076 Base-Backbone interact. energy: -2.118 local terms energy: -117.476865 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -2.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -157.585372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.585372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.585372 (E_RNA) where: Base-Base interactions energy: -60.451 where: short stacking energy: -45.772 Base-Backbone interact. energy: -1.094 local terms energy: -96.040299 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: 9.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -668.055870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.055870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.055870 (E_RNA) where: Base-Base interactions energy: -450.329 where: short stacking energy: -206.370 Base-Backbone interact. energy: -1.362 local terms energy: -216.364865 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -30.582 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: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -580.055573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.055573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.055573 (E_RNA) where: Base-Base interactions energy: -373.969 where: short stacking energy: -173.814 Base-Backbone interact. energy: -0.858 local terms energy: -205.227957 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -538.342921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.342921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.342921 (E_RNA) where: Base-Base interactions energy: -359.910 where: short stacking energy: -167.823 Base-Backbone interact. energy: -0.245 local terms energy: -178.187964 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -49.339 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: 26 Temperature: 1.050000 Total energy: -481.826588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.826588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.826588 (E_RNA) where: Base-Base interactions energy: -307.163 where: short stacking energy: -125.093 Base-Backbone interact. energy: -0.800 local terms energy: -173.863207 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -26.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -440.860428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.860428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.860428 (E_RNA) where: Base-Base interactions energy: -271.512 where: short stacking energy: -145.155 Base-Backbone interact. energy: 0.623 local terms energy: -169.971793 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -389.134150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.134150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.134150 (E_RNA) where: Base-Base interactions energy: -233.934 where: short stacking energy: -111.449 Base-Backbone interact. energy: -0.985 local terms energy: -154.214909 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -280.317596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.317596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.317596 (E_RNA) where: Base-Base interactions energy: -144.446 where: short stacking energy: -88.428 Base-Backbone interact. energy: -0.634 local terms energy: -135.237187 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -285.148163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.148163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.148163 (E_RNA) where: Base-Base interactions energy: -168.426 where: short stacking energy: -88.895 Base-Backbone interact. energy: -1.277 local terms energy: -115.444189 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -14.006 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: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -186.181671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.181671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.181671 (E_RNA) where: Base-Base interactions energy: -70.662 where: short stacking energy: -61.371 Base-Backbone interact. energy: 1.515 local terms energy: -117.034195 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: 0.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -188.994366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.994366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.994366 (E_RNA) where: Base-Base interactions energy: -65.451 where: short stacking energy: -51.962 Base-Backbone interact. energy: 1.857 local terms energy: -125.400505 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -12.787 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: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -667.106058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.106058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.106058 (E_RNA) where: Base-Base interactions energy: -457.713 where: short stacking energy: -199.829 Base-Backbone interact. energy: -1.555 local terms energy: -207.838446 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -57.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -558.054484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.054484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.054484 (E_RNA) where: Base-Base interactions energy: -369.102 where: short stacking energy: -172.245 Base-Backbone interact. energy: -1.607 local terms energy: -187.345619 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -25.641 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: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -570.109779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.109779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.109779 (E_RNA) where: Base-Base interactions energy: -374.129 where: short stacking energy: -185.067 Base-Backbone interact. energy: -0.819 local terms energy: -195.162249 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -54.222 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: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -514.722025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.722025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.722025 (E_RNA) where: Base-Base interactions energy: -345.639 where: short stacking energy: -148.292 Base-Backbone interact. energy: -1.011 local terms energy: -168.071793 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -29.394 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: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -412.557718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.557718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.557718 (E_RNA) where: Base-Base interactions energy: -246.554 where: short stacking energy: -120.581 Base-Backbone interact. energy: -1.527 local terms energy: -164.476103 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -376.009035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.009035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.009035 (E_RNA) where: Base-Base interactions energy: -233.528 where: short stacking energy: -115.355 Base-Backbone interact. energy: 0.807 local terms energy: -143.287489 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -26.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -302.684325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.684325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.684325 (E_RNA) where: Base-Base interactions energy: -167.560 where: short stacking energy: -97.185 Base-Backbone interact. energy: -0.231 local terms energy: -134.893228 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -18.541 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: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -278.722682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.722682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.722682 (E_RNA) where: Base-Base interactions energy: -155.108 where: short stacking energy: -76.726 Base-Backbone interact. energy: 1.802 local terms energy: -125.416552 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -6.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -199.071229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.071229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.071229 (E_RNA) where: Base-Base interactions energy: -83.148 where: short stacking energy: -55.840 Base-Backbone interact. energy: -0.740 local terms energy: -115.183387 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: 0.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -223.115512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.115512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.115512 (E_RNA) where: Base-Base interactions energy: -102.004 where: short stacking energy: -70.100 Base-Backbone interact. energy: -0.367 local terms energy: -120.744489 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: 1.131 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: 28 Temperature: 0.900000 Total energy: -639.964988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.964988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.964988 (E_RNA) where: Base-Base interactions energy: -435.215 where: short stacking energy: -187.674 Base-Backbone interact. energy: 0.327 local terms energy: -205.076923 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -583.365198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.365198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.365198 (E_RNA) where: Base-Base interactions energy: -386.499 where: short stacking energy: -168.581 Base-Backbone interact. energy: -1.193 local terms energy: -195.673817 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -52.629 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: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -588.370163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.370163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.370163 (E_RNA) where: Base-Base interactions energy: -392.422 where: short stacking energy: -184.792 Base-Backbone interact. energy: -0.721 local terms energy: -195.226820 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -54.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -500.085709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.085709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.085709 (E_RNA) where: Base-Base interactions energy: -338.475 where: short stacking energy: -142.880 Base-Backbone interact. energy: -1.653 local terms energy: -159.957468 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -23.522 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: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -404.813680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.813680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.813680 (E_RNA) where: Base-Base interactions energy: -242.490 where: short stacking energy: -130.324 Base-Backbone interact. energy: -0.717 local terms energy: -161.607065 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -30.526 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: 28 Temperature: 1.150000 Total energy: -359.663950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.663950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.663950 (E_RNA) where: Base-Base interactions energy: -208.801 where: short stacking energy: -109.655 Base-Backbone interact. energy: -0.637 local terms energy: -150.225642 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -305.445765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.445765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.445765 (E_RNA) where: Base-Base interactions energy: -156.174 where: short stacking energy: -94.305 Base-Backbone interact. energy: 0.225 local terms energy: -149.496787 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -279.729677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.729677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.729677 (E_RNA) where: Base-Base interactions energy: -143.930 where: short stacking energy: -80.287 Base-Backbone interact. energy: -0.790 local terms energy: -135.009893 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -7.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -190.924716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.924716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.924716 (E_RNA) where: Base-Base interactions energy: -81.840 where: short stacking energy: -64.606 Base-Backbone interact. energy: 2.541 local terms energy: -111.625172 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -3.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -180.727020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.727020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.727020 (E_RNA) where: Base-Base interactions energy: -66.064 where: short stacking energy: -53.663 Base-Backbone interact. energy: -1.221 local terms energy: -113.442851 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: 7.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -644.104695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.104695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.104695 (E_RNA) where: Base-Base interactions energy: -433.824 where: short stacking energy: -197.186 Base-Backbone interact. energy: 0.069 local terms energy: -210.349884 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -54.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -579.621271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.621271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.621271 (E_RNA) where: Base-Base interactions energy: -390.763 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.262 local terms energy: -188.596238 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -567.046444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.046444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.046444 (E_RNA) where: Base-Base interactions energy: -368.082 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.480 local terms energy: -198.484505 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -49.901 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: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -497.726257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.726257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.726257 (E_RNA) where: Base-Base interactions energy: -328.543 where: short stacking energy: -136.702 Base-Backbone interact. energy: -0.135 local terms energy: -169.048437 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -24.667 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: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -445.369134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.369134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.369134 (E_RNA) where: Base-Base interactions energy: -278.826 where: short stacking energy: -140.882 Base-Backbone interact. energy: -0.620 local terms energy: -165.923476 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -387.280618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.280618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.280618 (E_RNA) where: Base-Base interactions energy: -222.768 where: short stacking energy: -124.872 Base-Backbone interact. energy: -0.691 local terms energy: -163.822093 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -288.469093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.469093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.469093 (E_RNA) where: Base-Base interactions energy: -151.806 where: short stacking energy: -67.965 Base-Backbone interact. energy: 0.291 local terms energy: -136.954687 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -8.672 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: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -220.383861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.383861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.383861 (E_RNA) where: Base-Base interactions energy: -81.372 where: short stacking energy: -79.083 Base-Backbone interact. energy: 2.648 local terms energy: -141.660485 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -199.365615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.365615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.365615 (E_RNA) where: Base-Base interactions energy: -80.198 where: short stacking energy: -48.854 Base-Backbone interact. energy: -0.328 local terms energy: -118.840022 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -3.158 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: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -172.053555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.053555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.053555 (E_RNA) where: Base-Base interactions energy: -68.053 where: short stacking energy: -62.118 Base-Backbone interact. energy: 0.460 local terms energy: -104.460541 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -4.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -635.727611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.727611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.727611 (E_RNA) where: Base-Base interactions energy: -429.524 where: short stacking energy: -184.195 Base-Backbone interact. energy: -0.809 local terms energy: -205.394060 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -55.049 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: 30 Temperature: 0.950000 Total energy: -592.736107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.736107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.736107 (E_RNA) where: Base-Base interactions energy: -389.832 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.529 local terms energy: -202.374487 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -49.528 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: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -574.231907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.231907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.231907 (E_RNA) where: Base-Base interactions energy: -377.723 where: short stacking energy: -181.985 Base-Backbone interact. energy: -0.827 local terms energy: -195.682207 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -512.261423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.261423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.261423 (E_RNA) where: Base-Base interactions energy: -348.055 where: short stacking energy: -137.441 Base-Backbone interact. energy: 2.129 local terms energy: -166.334726 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -30.904 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: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -462.609463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.609463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.609463 (E_RNA) where: Base-Base interactions energy: -299.891 where: short stacking energy: -141.498 Base-Backbone interact. energy: 0.132 local terms energy: -162.850270 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -38.454 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -41.494 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: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -352.825860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.825860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.825860 (E_RNA) where: Base-Base interactions energy: -195.211 where: short stacking energy: -109.733 Base-Backbone interact. energy: -0.051 local terms energy: -157.564068 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -298.804790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.804790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.804790 (E_RNA) where: Base-Base interactions energy: -174.132 where: short stacking energy: -103.290 Base-Backbone interact. energy: -0.446 local terms energy: -124.227651 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -17.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -190.106182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.106182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.106182 (E_RNA) where: Base-Base interactions energy: -71.428 where: short stacking energy: -67.884 Base-Backbone interact. energy: 1.723 local terms energy: -120.401147 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -23.502 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: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -229.298082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.298082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.298082 (E_RNA) where: Base-Base interactions energy: -121.611 where: short stacking energy: -63.474 Base-Backbone interact. energy: 1.673 local terms energy: -109.360118 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -3.329 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: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -168.614341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.614341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.614341 (E_RNA) where: Base-Base interactions energy: -55.717 where: short stacking energy: -37.519 Base-Backbone interact. energy: -1.245 local terms energy: -111.652694 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: 4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -650.781380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.781380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.781380 (E_RNA) where: Base-Base interactions energy: -435.043 where: short stacking energy: -208.068 Base-Backbone interact. energy: -1.041 local terms energy: -214.697035 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -62.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -596.436498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.436498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.436498 (E_RNA) where: Base-Base interactions energy: -391.689 where: short stacking energy: -194.392 Base-Backbone interact. energy: -0.712 local terms energy: -204.035772 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -54.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -590.325690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.325690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.325690 (E_RNA) where: Base-Base interactions energy: -385.702 where: short stacking energy: -181.167 Base-Backbone interact. energy: -0.434 local terms energy: -204.190116 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -53.902 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: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -506.878690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.878690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.878690 (E_RNA) where: Base-Base interactions energy: -335.743 where: short stacking energy: -150.786 Base-Backbone interact. energy: -1.355 local terms energy: -169.781055 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -36.780 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: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -496.160159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.160159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.160159 (E_RNA) where: Base-Base interactions energy: -333.771 where: short stacking energy: -145.962 Base-Backbone interact. energy: -0.443 local terms energy: -161.946478 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -367.974215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.974215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.974215 (E_RNA) where: Base-Base interactions energy: -208.574 where: short stacking energy: -118.620 Base-Backbone interact. energy: -0.890 local terms energy: -158.509458 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -34.114 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -302.120183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.120183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.120183 (E_RNA) where: Base-Base interactions energy: -162.077 where: short stacking energy: -95.102 Base-Backbone interact. energy: -0.214 local terms energy: -139.829596 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -275.327525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.327525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.327525 (E_RNA) where: Base-Base interactions energy: -132.770 where: short stacking energy: -74.278 Base-Backbone interact. energy: -0.067 local terms energy: -142.489957 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -18.508 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: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -210.879184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.879184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.879184 (E_RNA) where: Base-Base interactions energy: -92.279 where: short stacking energy: -68.004 Base-Backbone interact. energy: -0.204 local terms energy: -118.396133 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: 1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -175.327762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.327762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.327762 (E_RNA) where: Base-Base interactions energy: -61.385 where: short stacking energy: -52.754 Base-Backbone interact. energy: 1.294 local terms energy: -115.236248 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: 3.301 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: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -641.717988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.717988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.717988 (E_RNA) where: Base-Base interactions energy: -424.929 where: short stacking energy: -197.732 Base-Backbone interact. energy: -0.445 local terms energy: -216.344028 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -58.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -586.394882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.394882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.394882 (E_RNA) where: Base-Base interactions energy: -381.922 where: short stacking energy: -189.254 Base-Backbone interact. energy: 1.409 local terms energy: -205.881725 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -54.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -575.006570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.006570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.006570 (E_RNA) where: Base-Base interactions energy: -382.019 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.213 local terms energy: -192.774115 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -31.243 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: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -502.275197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.275197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.275197 (E_RNA) where: Base-Base interactions energy: -317.701 where: short stacking energy: -148.098 Base-Backbone interact. energy: -0.469 local terms energy: -184.105332 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -489.832601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.832601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.832601 (E_RNA) where: Base-Base interactions energy: -298.455 where: short stacking energy: -145.507 Base-Backbone interact. energy: -1.384 local terms energy: -189.993605 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -344.758674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.758674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.758674 (E_RNA) where: Base-Base interactions energy: -203.720 where: short stacking energy: -120.817 Base-Backbone interact. energy: 1.641 local terms energy: -142.679540 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -15.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -300.034755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.034755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.034755 (E_RNA) where: Base-Base interactions energy: -148.564 where: short stacking energy: -88.599 Base-Backbone interact. energy: -0.362 local terms energy: -151.108699 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -12.201 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: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -279.582259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.582259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.582259 (E_RNA) where: Base-Base interactions energy: -147.872 where: short stacking energy: -88.175 Base-Backbone interact. energy: -0.107 local terms energy: -131.603567 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -15.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -185.800732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.800732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.800732 (E_RNA) where: Base-Base interactions energy: -63.012 where: short stacking energy: -63.284 Base-Backbone interact. energy: 0.322 local terms energy: -123.110435 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: 1.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -230.122382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.122382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.122382 (E_RNA) where: Base-Base interactions energy: -111.101 where: short stacking energy: -61.845 Base-Backbone interact. energy: 1.846 local terms energy: -120.867217 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -9.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -667.030785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.030785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.030785 (E_RNA) where: Base-Base interactions energy: -463.528 where: short stacking energy: -193.775 Base-Backbone interact. energy: -0.067 local terms energy: -203.435597 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -54.066 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: 33 Temperature: 0.950000 Total energy: -589.922414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.922414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.922414 (E_RNA) where: Base-Base interactions energy: -392.300 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.521 local terms energy: -197.101217 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -573.266586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.266586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.266586 (E_RNA) where: Base-Base interactions energy: -383.221 where: short stacking energy: -173.328 Base-Backbone interact. energy: 0.553 local terms energy: -190.599186 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -497.334352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.334352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.334352 (E_RNA) where: Base-Base interactions energy: -318.807 where: short stacking energy: -153.755 Base-Backbone interact. energy: -1.007 local terms energy: -177.520331 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -46.605 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: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -480.366675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.366675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.366675 (E_RNA) where: Base-Base interactions energy: -309.191 where: short stacking energy: -141.368 Base-Backbone interact. energy: 0.138 local terms energy: -171.313682 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -334.768997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.768997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.768997 (E_RNA) where: Base-Base interactions energy: -178.778 where: short stacking energy: -113.404 Base-Backbone interact. energy: -0.438 local terms energy: -155.553334 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -323.539406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.539406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.539406 (E_RNA) where: Base-Base interactions energy: -171.357 where: short stacking energy: -109.157 Base-Backbone interact. energy: -0.193 local terms energy: -151.990211 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -278.577730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.577730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.577730 (E_RNA) where: Base-Base interactions energy: -145.335 where: short stacking energy: -71.887 Base-Backbone interact. energy: -0.337 local terms energy: -132.905778 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -12.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -195.437503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.437503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.437503 (E_RNA) where: Base-Base interactions energy: -78.255 where: short stacking energy: -64.052 Base-Backbone interact. energy: 2.536 local terms energy: -119.718398 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: 1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -230.294699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.294699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.294699 (E_RNA) where: Base-Base interactions energy: -97.837 where: short stacking energy: -58.430 Base-Backbone interact. energy: -0.148 local terms energy: -132.309843 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -27.530 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: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -666.474547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.474547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.474547 (E_RNA) where: Base-Base interactions energy: -463.245 where: short stacking energy: -192.768 Base-Backbone interact. energy: 1.694 local terms energy: -204.924152 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -57.931 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: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -577.768327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.768327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.768327 (E_RNA) where: Base-Base interactions energy: -378.273 where: short stacking energy: -182.494 Base-Backbone interact. energy: -2.498 local terms energy: -196.998132 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -57.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -605.836760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.836760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.836760 (E_RNA) where: Base-Base interactions energy: -395.531 where: short stacking energy: -199.071 Base-Backbone interact. energy: -0.051 local terms energy: -210.254656 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -62.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -504.716879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.716879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.716879 (E_RNA) where: Base-Base interactions energy: -331.395 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.067 local terms energy: -173.254863 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -466.084257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.084257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.084257 (E_RNA) where: Base-Base interactions energy: -302.454 where: short stacking energy: -140.913 Base-Backbone interact. energy: 2.443 local terms energy: -166.073187 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -354.733993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.733993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.733993 (E_RNA) where: Base-Base interactions energy: -209.937 where: short stacking energy: -109.723 Base-Backbone interact. energy: -0.984 local terms energy: -143.812690 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -15.041 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: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -308.406409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.406409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.406409 (E_RNA) where: Base-Base interactions energy: -166.636 where: short stacking energy: -92.708 Base-Backbone interact. energy: 2.184 local terms energy: -143.954367 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -17.546 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: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -265.715497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.715497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.715497 (E_RNA) where: Base-Base interactions energy: -137.919 where: short stacking energy: -78.833 Base-Backbone interact. energy: -2.296 local terms energy: -125.500598 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -9.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -229.161360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.161360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.161360 (E_RNA) where: Base-Base interactions energy: -107.213 where: short stacking energy: -65.745 Base-Backbone interact. energy: 1.188 local terms energy: -123.137058 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -14.023 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: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -173.536968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.536968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.536968 (E_RNA) where: Base-Base interactions energy: -55.478 where: short stacking energy: -54.082 Base-Backbone interact. energy: 1.380 local terms energy: -119.438428 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -25.546 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: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -677.106505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.106505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.106505 (E_RNA) where: Base-Base interactions energy: -467.935 where: short stacking energy: -193.453 Base-Backbone interact. energy: 0.423 local terms energy: -209.594759 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -57.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -616.857092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.857092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.857092 (E_RNA) where: Base-Base interactions energy: -406.510 where: short stacking energy: -189.484 Base-Backbone interact. energy: 0.714 local terms energy: -211.060585 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -58.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -582.544526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.544526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.544526 (E_RNA) where: Base-Base interactions energy: -397.004 where: short stacking energy: -170.842 Base-Backbone interact. energy: -2.407 local terms energy: -183.134067 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -51.210 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: 35 Temperature: 1.050000 Total energy: -496.218741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.218741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.218741 (E_RNA) where: Base-Base interactions energy: -336.647 where: short stacking energy: -147.831 Base-Backbone interact. energy: 1.358 local terms energy: -160.929736 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -27.654 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: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -500.555604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.555604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.555604 (E_RNA) where: Base-Base interactions energy: -329.322 where: short stacking energy: -150.098 Base-Backbone interact. energy: -0.522 local terms energy: -170.711782 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -19.089 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: 35 Temperature: 1.150000 Total energy: -312.716664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.716664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.716664 (E_RNA) where: Base-Base interactions energy: -160.748 where: short stacking energy: -97.782 Base-Backbone interact. energy: -0.594 local terms energy: -151.373971 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -308.291984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.291984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.291984 (E_RNA) where: Base-Base interactions energy: -171.546 where: short stacking energy: -82.234 Base-Backbone interact. energy: -0.718 local terms energy: -136.027746 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -15.116 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: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -292.190662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.190662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.190662 (E_RNA) where: Base-Base interactions energy: -156.019 where: short stacking energy: -82.267 Base-Backbone interact. energy: 0.435 local terms energy: -136.607500 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -10.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -293.321927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.321927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.321927 (E_RNA) where: Base-Base interactions energy: -159.691 where: short stacking energy: -81.985 Base-Backbone interact. energy: 0.091 local terms energy: -133.721459 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -11.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -173.894182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.894182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.894182 (E_RNA) where: Base-Base interactions energy: -55.419 where: short stacking energy: -54.751 Base-Backbone interact. energy: -0.690 local terms energy: -117.784911 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: 2.217 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: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -672.419872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.419872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.419872 (E_RNA) where: Base-Base interactions energy: -471.239 where: short stacking energy: -206.971 Base-Backbone interact. energy: -0.177 local terms energy: -201.003170 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -60.639 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: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -610.013853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.013853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.013853 (E_RNA) where: Base-Base interactions energy: -400.119 where: short stacking energy: -188.986 Base-Backbone interact. energy: -0.065 local terms energy: -209.830072 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -58.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -565.650464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.650464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.650464 (E_RNA) where: Base-Base interactions energy: -372.319 where: short stacking energy: -171.691 Base-Backbone interact. energy: -0.631 local terms energy: -192.700732 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -509.893865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.893865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.893865 (E_RNA) where: Base-Base interactions energy: -326.373 where: short stacking energy: -146.052 Base-Backbone interact. energy: 0.107 local terms energy: -183.627322 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -460.435281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.435281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.435281 (E_RNA) where: Base-Base interactions energy: -292.147 where: short stacking energy: -145.154 Base-Backbone interact. energy: -0.164 local terms energy: -168.124065 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -33.852 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: 36 Temperature: 1.150000 Total energy: -371.949591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.949591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.949591 (E_RNA) where: Base-Base interactions energy: -221.100 where: short stacking energy: -123.647 Base-Backbone interact. energy: -0.377 local terms energy: -150.472167 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -27.525 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: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -308.342721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.342721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.342721 (E_RNA) where: Base-Base interactions energy: -169.890 where: short stacking energy: -91.089 Base-Backbone interact. energy: -0.450 local terms energy: -138.001853 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -15.715 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: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -323.714244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.714244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.714244 (E_RNA) where: Base-Base interactions energy: -190.185 where: short stacking energy: -97.555 Base-Backbone interact. energy: -1.448 local terms energy: -132.080918 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -9.531 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: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -246.704390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.704390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.704390 (E_RNA) where: Base-Base interactions energy: -118.708 where: short stacking energy: -71.948 Base-Backbone interact. energy: -0.165 local terms energy: -127.831547 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -9.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -185.827689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.827689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.827689 (E_RNA) where: Base-Base interactions energy: -103.604 where: short stacking energy: -61.222 Base-Backbone interact. energy: -1.142 local terms energy: -81.081783 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: 1.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -665.565150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.565150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.565150 (E_RNA) where: Base-Base interactions energy: -452.407 where: short stacking energy: -191.158 Base-Backbone interact. energy: -0.629 local terms energy: -212.528674 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -61.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -626.114758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.114758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.114758 (E_RNA) where: Base-Base interactions energy: -409.221 where: short stacking energy: -200.379 Base-Backbone interact. energy: -0.086 local terms energy: -216.808135 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -58.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -587.294406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.294406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.294406 (E_RNA) where: Base-Base interactions energy: -383.516 where: short stacking energy: -182.593 Base-Backbone interact. energy: -1.457 local terms energy: -202.321260 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -56.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -481.970135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.970135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.970135 (E_RNA) where: Base-Base interactions energy: -320.602 where: short stacking energy: -132.368 Base-Backbone interact. energy: 0.931 local terms energy: -162.299407 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -468.712706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.712706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.712706 (E_RNA) where: Base-Base interactions energy: -293.972 where: short stacking energy: -132.561 Base-Backbone interact. energy: -0.197 local terms energy: -174.544504 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -44.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -381.635836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.635836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.635836 (E_RNA) where: Base-Base interactions energy: -233.287 where: short stacking energy: -114.157 Base-Backbone interact. energy: -0.949 local terms energy: -147.400372 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -17.814 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: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -317.075975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.075975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.075975 (E_RNA) where: Base-Base interactions energy: -180.374 where: short stacking energy: -98.194 Base-Backbone interact. energy: -1.016 local terms energy: -135.686027 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -17.515 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: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -263.494475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.494475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.494475 (E_RNA) where: Base-Base interactions energy: -149.260 where: short stacking energy: -85.634 Base-Backbone interact. energy: -0.399 local terms energy: -113.835432 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -10.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -232.390303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.390303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.390303 (E_RNA) where: Base-Base interactions energy: -120.456 where: short stacking energy: -69.152 Base-Backbone interact. energy: -0.963 local terms energy: -110.971611 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -4.834 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: 37 Temperature: 1.350000 Total energy: -171.395228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.395228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.395228 (E_RNA) where: Base-Base interactions energy: -65.550 where: short stacking energy: -54.823 Base-Backbone interact. energy: 4.587 local terms energy: -110.431962 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: 2.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -662.714457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.714457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.714457 (E_RNA) where: Base-Base interactions energy: -446.279 where: short stacking energy: -184.709 Base-Backbone interact. energy: -2.349 local terms energy: -214.086225 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -25.805 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: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -591.442224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.442224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.442224 (E_RNA) where: Base-Base interactions energy: -377.803 where: short stacking energy: -185.529 Base-Backbone interact. energy: -0.217 local terms energy: -213.422792 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -57.722 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: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -579.000393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.000393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.000393 (E_RNA) where: Base-Base interactions energy: -383.601 where: short stacking energy: -176.274 Base-Backbone interact. energy: -2.090 local terms energy: -193.308707 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -57.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -499.305869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.305869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.305869 (E_RNA) where: Base-Base interactions energy: -316.165 where: short stacking energy: -150.286 Base-Backbone interact. energy: -0.874 local terms energy: -182.266235 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -517.962719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.962719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.962719 (E_RNA) where: Base-Base interactions energy: -349.269 where: short stacking energy: -151.327 Base-Backbone interact. energy: -0.544 local terms energy: -168.149178 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -41.143 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: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -407.152071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.152071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.152071 (E_RNA) where: Base-Base interactions energy: -262.590 where: short stacking energy: -134.483 Base-Backbone interact. energy: -0.170 local terms energy: -144.392287 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -31.916 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: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -318.768550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.768550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.768550 (E_RNA) where: Base-Base interactions energy: -170.469 where: short stacking energy: -101.079 Base-Backbone interact. energy: -0.651 local terms energy: -147.648686 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -257.833752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.833752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.833752 (E_RNA) where: Base-Base interactions energy: -157.310 where: short stacking energy: -88.867 Base-Backbone interact. energy: -0.583 local terms energy: -99.940396 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -2.895 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: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -203.386948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.386948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.386948 (E_RNA) where: Base-Base interactions energy: -73.090 where: short stacking energy: -73.090 Base-Backbone interact. energy: -2.073 local terms energy: -128.223613 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -12.914 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: 38 Temperature: 1.350000 Total energy: -178.166276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.166276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.166276 (E_RNA) where: Base-Base interactions energy: -60.017 where: short stacking energy: -56.568 Base-Backbone interact. energy: -0.265 local terms energy: -117.884137 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -1.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -673.365714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.365714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.365714 (E_RNA) where: Base-Base interactions energy: -465.518 where: short stacking energy: -207.945 Base-Backbone interact. energy: -0.285 local terms energy: -207.562653 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -58.174 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: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -585.954891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.954891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.954891 (E_RNA) where: Base-Base interactions energy: -393.124 where: short stacking energy: -170.240 Base-Backbone interact. energy: -1.128 local terms energy: -191.702973 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -569.526325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.526325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.526325 (E_RNA) where: Base-Base interactions energy: -360.094 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.869 local terms energy: -208.563940 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -59.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -537.887624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.887624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.887624 (E_RNA) where: Base-Base interactions energy: -345.040 where: short stacking energy: -157.975 Base-Backbone interact. energy: -2.920 local terms energy: -189.927550 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -495.103862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.103862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.103862 (E_RNA) where: Base-Base interactions energy: -322.015 where: short stacking energy: -149.179 Base-Backbone interact. energy: -0.319 local terms energy: -172.770475 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -346.187578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.187578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.187578 (E_RNA) where: Base-Base interactions energy: -184.474 where: short stacking energy: -104.914 Base-Backbone interact. energy: -1.109 local terms energy: -160.605049 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -22.531 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: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -353.618331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.618331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.618331 (E_RNA) where: Base-Base interactions energy: -211.817 where: short stacking energy: -106.550 Base-Backbone interact. energy: 1.820 local terms energy: -143.621338 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -25.472 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: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -286.228102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.228102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.228102 (E_RNA) where: Base-Base interactions energy: -161.790 where: short stacking energy: -84.744 Base-Backbone interact. energy: -0.225 local terms energy: -124.213533 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -20.515 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: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -279.898914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.898914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.898914 (E_RNA) where: Base-Base interactions energy: -161.399 where: short stacking energy: -92.106 Base-Backbone interact. energy: -0.052 local terms energy: -118.447766 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -9.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -202.105932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.105932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.105932 (E_RNA) where: Base-Base interactions energy: -73.810 where: short stacking energy: -57.523 Base-Backbone interact. energy: -0.473 local terms energy: -127.822558 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -9.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -676.937418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.937418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.937418 (E_RNA) where: Base-Base interactions energy: -461.601 where: short stacking energy: -201.050 Base-Backbone interact. energy: -0.841 local terms energy: -214.495841 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -60.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -590.717159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.717159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.717159 (E_RNA) where: Base-Base interactions energy: -397.022 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.535 local terms energy: -193.160823 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -534.042494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.042494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.042494 (E_RNA) where: Base-Base interactions energy: -350.115 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.387 local terms energy: -183.539817 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -553.526916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.526916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.526916 (E_RNA) where: Base-Base interactions energy: -360.808 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.164 local terms energy: -192.554722 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -494.644303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.644303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.644303 (E_RNA) where: Base-Base interactions energy: -315.800 where: short stacking energy: -143.283 Base-Backbone interact. energy: -1.002 local terms energy: -177.843066 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -348.793605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.793605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.793605 (E_RNA) where: Base-Base interactions energy: -184.959 where: short stacking energy: -98.081 Base-Backbone interact. energy: 0.510 local terms energy: -164.344279 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -16.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -386.198128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.198128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.198128 (E_RNA) where: Base-Base interactions energy: -233.485 where: short stacking energy: -119.539 Base-Backbone interact. energy: -1.330 local terms energy: -151.383033 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -23.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -274.993035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.993035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.993035 (E_RNA) where: Base-Base interactions energy: -151.902 where: short stacking energy: -88.037 Base-Backbone interact. energy: -0.236 local terms energy: -122.855188 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -268.198943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.198943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.198943 (E_RNA) where: Base-Base interactions energy: -127.191 where: short stacking energy: -61.029 Base-Backbone interact. energy: -0.740 local terms energy: -140.267675 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -8.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -195.803459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.803459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.803459 (E_RNA) where: Base-Base interactions energy: -73.226 where: short stacking energy: -61.483 Base-Backbone interact. energy: 0.123 local terms energy: -122.700159 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -6.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -657.611024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.611024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.611024 (E_RNA) where: Base-Base interactions energy: -440.587 where: short stacking energy: -193.677 Base-Backbone interact. energy: -0.613 local terms energy: -216.411302 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -59.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -600.281767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.281767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.281767 (E_RNA) where: Base-Base interactions energy: -402.637 where: short stacking energy: -173.509 Base-Backbone interact. energy: -1.459 local terms energy: -196.185579 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -55.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -522.763383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.763383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.763383 (E_RNA) where: Base-Base interactions energy: -322.363 where: short stacking energy: -158.856 Base-Backbone interact. energy: -2.951 local terms energy: -197.449859 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -30.372 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: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -578.484974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.484974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.484974 (E_RNA) where: Base-Base interactions energy: -395.031 where: short stacking energy: -188.801 Base-Backbone interact. energy: -0.473 local terms energy: -182.980432 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -496.584418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.584418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.584418 (E_RNA) where: Base-Base interactions energy: -329.464 where: short stacking energy: -136.931 Base-Backbone interact. energy: 2.328 local terms energy: -169.448696 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -396.703802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.703802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.703802 (E_RNA) where: Base-Base interactions energy: -239.057 where: short stacking energy: -112.546 Base-Backbone interact. energy: -0.729 local terms energy: -156.917744 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -336.024051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.024051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.024051 (E_RNA) where: Base-Base interactions energy: -187.687 where: short stacking energy: -99.565 Base-Backbone interact. energy: -0.623 local terms energy: -147.713889 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -8.239 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: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -290.224229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.224229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.224229 (E_RNA) where: Base-Base interactions energy: -166.565 where: short stacking energy: -91.512 Base-Backbone interact. energy: -0.990 local terms energy: -122.668821 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -15.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -215.973125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.973125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.973125 (E_RNA) where: Base-Base interactions energy: -91.492 where: short stacking energy: -61.572 Base-Backbone interact. energy: 0.300 local terms energy: -124.781186 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -0.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -180.080938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.080938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.080938 (E_RNA) where: Base-Base interactions energy: -60.724 where: short stacking energy: -49.448 Base-Backbone interact. energy: -0.499 local terms energy: -118.857530 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -5.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -671.263921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.263921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.263921 (E_RNA) where: Base-Base interactions energy: -461.577 where: short stacking energy: -205.636 Base-Backbone interact. energy: -0.317 local terms energy: -209.370369 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -29.787 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: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -613.976317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.976317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.976317 (E_RNA) where: Base-Base interactions energy: -416.382 where: short stacking energy: -182.361 Base-Backbone interact. energy: -0.408 local terms energy: -197.186153 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -589.747853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.747853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.747853 (E_RNA) where: Base-Base interactions energy: -394.522 where: short stacking energy: -193.483 Base-Backbone interact. energy: -0.713 local terms energy: -194.513087 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -23.960 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: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -517.336952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.336952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.336952 (E_RNA) where: Base-Base interactions energy: -337.418 where: short stacking energy: -167.888 Base-Backbone interact. energy: 0.980 local terms energy: -180.898248 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -518.511204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.511204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.511204 (E_RNA) where: Base-Base interactions energy: -350.558 where: short stacking energy: -143.799 Base-Backbone interact. energy: -1.847 local terms energy: -166.106311 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -21.626 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: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -400.917717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.917717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.917717 (E_RNA) where: Base-Base interactions energy: -253.355 where: short stacking energy: -122.605 Base-Backbone interact. energy: 0.043 local terms energy: -147.605431 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -278.410984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.410984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.410984 (E_RNA) where: Base-Base interactions energy: -142.343 where: short stacking energy: -80.324 Base-Backbone interact. energy: -0.542 local terms energy: -135.525386 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -15.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -298.213858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.213858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.213858 (E_RNA) where: Base-Base interactions energy: -162.228 where: short stacking energy: -94.271 Base-Backbone interact. energy: 0.462 local terms energy: -136.447301 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -12.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -216.251125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.251125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.251125 (E_RNA) where: Base-Base interactions energy: -94.641 where: short stacking energy: -62.386 Base-Backbone interact. energy: -0.779 local terms energy: -120.830880 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: 0.627 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: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -177.724034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.724034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.724034 (E_RNA) where: Base-Base interactions energy: -66.588 where: short stacking energy: -58.350 Base-Backbone interact. energy: -0.950 local terms energy: -110.185874 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -679.362760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.362760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.362760 (E_RNA) where: Base-Base interactions energy: -468.294 where: short stacking energy: -213.549 Base-Backbone interact. energy: -0.964 local terms energy: -210.104551 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -59.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -607.509519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.509519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.509519 (E_RNA) where: Base-Base interactions energy: -409.869 where: short stacking energy: -193.004 Base-Backbone interact. energy: -0.456 local terms energy: -197.183701 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -55.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -587.766427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.766427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.766427 (E_RNA) where: Base-Base interactions energy: -391.296 where: short stacking energy: -179.821 Base-Backbone interact. energy: -0.088 local terms energy: -196.382276 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -515.060984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.060984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.060984 (E_RNA) where: Base-Base interactions energy: -337.121 where: short stacking energy: -166.873 Base-Backbone interact. energy: -1.643 local terms energy: -176.296849 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -478.480437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.480437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.480437 (E_RNA) where: Base-Base interactions energy: -314.653 where: short stacking energy: -147.342 Base-Backbone interact. energy: -0.246 local terms energy: -163.582293 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -30.967 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: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -413.694381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.694381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.694381 (E_RNA) where: Base-Base interactions energy: -243.507 where: short stacking energy: -118.159 Base-Backbone interact. energy: -1.379 local terms energy: -168.808291 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -34.073 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: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -291.707500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.707500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.707500 (E_RNA) where: Base-Base interactions energy: -132.259 where: short stacking energy: -81.285 Base-Backbone interact. energy: -0.855 local terms energy: -158.592584 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -19.339 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: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -287.746693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.746693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.746693 (E_RNA) where: Base-Base interactions energy: -148.644 where: short stacking energy: -86.384 Base-Backbone interact. energy: 0.720 local terms energy: -139.822660 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -182.651466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.651466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.651466 (E_RNA) where: Base-Base interactions energy: -55.549 where: short stacking energy: -50.852 Base-Backbone interact. energy: -1.008 local terms energy: -126.094652 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -174.131525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.131525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.131525 (E_RNA) where: Base-Base interactions energy: -60.565 where: short stacking energy: -59.884 Base-Backbone interact. energy: 0.930 local terms energy: -114.496299 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -3.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -679.976050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.976050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.976050 (E_RNA) where: Base-Base interactions energy: -465.902 where: short stacking energy: -194.549 Base-Backbone interact. energy: -0.273 local terms energy: -213.800636 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -63.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -596.696466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.696466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.696466 (E_RNA) where: Base-Base interactions energy: -408.398 where: short stacking energy: -179.349 Base-Backbone interact. energy: -0.531 local terms energy: -187.767293 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -589.374156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.374156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.374156 (E_RNA) where: Base-Base interactions energy: -397.376 where: short stacking energy: -173.110 Base-Backbone interact. energy: 0.386 local terms energy: -192.383567 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -525.376296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.376296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.376296 (E_RNA) where: Base-Base interactions energy: -333.224 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.813 local terms energy: -191.339697 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -480.305695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.305695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.305695 (E_RNA) where: Base-Base interactions energy: -324.763 where: short stacking energy: -144.255 Base-Backbone interact. energy: -1.278 local terms energy: -154.265004 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -34.305 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: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -396.175942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.175942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.175942 (E_RNA) where: Base-Base interactions energy: -237.802 where: short stacking energy: -132.923 Base-Backbone interact. energy: -0.902 local terms energy: -157.472471 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -28.385 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: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -362.868434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.868434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.868434 (E_RNA) where: Base-Base interactions energy: -220.097 where: short stacking energy: -103.850 Base-Backbone interact. energy: 0.462 local terms energy: -143.232574 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -299.614500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.614500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.614500 (E_RNA) where: Base-Base interactions energy: -159.144 where: short stacking energy: -94.414 Base-Backbone interact. energy: -1.007 local terms energy: -139.463885 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -14.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -230.379485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.379485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.379485 (E_RNA) where: Base-Base interactions energy: -109.189 where: short stacking energy: -69.725 Base-Backbone interact. energy: -0.585 local terms energy: -120.605642 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -5.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -171.662526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.662526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.662526 (E_RNA) where: Base-Base interactions energy: -43.698 where: short stacking energy: -40.502 Base-Backbone interact. energy: -0.543 local terms energy: -127.421499 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: 0.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -676.615213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.615213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.615213 (E_RNA) where: Base-Base interactions energy: -459.364 where: short stacking energy: -199.488 Base-Backbone interact. energy: 0.167 local terms energy: -217.418334 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -60.087 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: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -601.843510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.843510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.843510 (E_RNA) where: Base-Base interactions energy: -405.683 where: short stacking energy: -184.196 Base-Backbone interact. energy: -0.397 local terms energy: -195.763039 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -51.885 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: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -565.752796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.752796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.752796 (E_RNA) where: Base-Base interactions energy: -387.662 where: short stacking energy: -154.701 Base-Backbone interact. energy: -2.087 local terms energy: -176.003755 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -43.138 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: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -497.370580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.370580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.370580 (E_RNA) where: Base-Base interactions energy: -328.111 where: short stacking energy: -147.155 Base-Backbone interact. energy: -0.510 local terms energy: -168.749570 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -475.267576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.267576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.267576 (E_RNA) where: Base-Base interactions energy: -316.780 where: short stacking energy: -134.735 Base-Backbone interact. energy: -0.184 local terms energy: -158.303619 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -386.230481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.230481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.230481 (E_RNA) where: Base-Base interactions energy: -221.301 where: short stacking energy: -122.948 Base-Backbone interact. energy: -1.897 local terms energy: -163.032796 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -29.725 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: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -329.528059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.528059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.528059 (E_RNA) where: Base-Base interactions energy: -198.518 where: short stacking energy: -75.350 Base-Backbone interact. energy: -1.393 local terms energy: -129.617862 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -8.809 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: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -325.768567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.768567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.768567 (E_RNA) where: Base-Base interactions energy: -190.256 where: short stacking energy: -94.760 Base-Backbone interact. energy: 0.621 local terms energy: -136.133827 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -13.575 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: 45 Temperature: 1.300000 Total energy: -219.407148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.407148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.407148 (E_RNA) where: Base-Base interactions energy: -100.432 where: short stacking energy: -56.539 Base-Backbone interact. energy: 2.511 local terms energy: -121.486364 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -163.615111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.615111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.615111 (E_RNA) where: Base-Base interactions energy: -54.063 where: short stacking energy: -47.900 Base-Backbone interact. energy: -0.757 local terms energy: -108.795594 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: 10.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -674.616003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.616003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.616003 (E_RNA) where: Base-Base interactions energy: -455.543 where: short stacking energy: -196.483 Base-Backbone interact. energy: 0.039 local terms energy: -219.111705 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -60.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -594.649162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.649162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.649162 (E_RNA) where: Base-Base interactions energy: -401.765 where: short stacking energy: -176.926 Base-Backbone interact. energy: -1.009 local terms energy: -191.875024 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -44.979 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: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -530.949562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.949562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.949562 (E_RNA) where: Base-Base interactions energy: -339.389 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.252 local terms energy: -191.308678 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -49.184 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: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -513.946833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.946833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.946833 (E_RNA) where: Base-Base interactions energy: -340.814 where: short stacking energy: -144.505 Base-Backbone interact. energy: -0.626 local terms energy: -172.506880 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -496.256301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.256301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.256301 (E_RNA) where: Base-Base interactions energy: -328.983 where: short stacking energy: -147.053 Base-Backbone interact. energy: -0.917 local terms energy: -166.356066 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -406.666440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.666440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.666440 (E_RNA) where: Base-Base interactions energy: -252.725 where: short stacking energy: -121.440 Base-Backbone interact. energy: -0.276 local terms energy: -153.665300 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -31.349 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: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -327.792551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.792551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.792551 (E_RNA) where: Base-Base interactions energy: -184.705 where: short stacking energy: -89.614 Base-Backbone interact. energy: -0.956 local terms energy: -142.131141 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -312.926468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.926468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.926468 (E_RNA) where: Base-Base interactions energy: -173.323 where: short stacking energy: -78.889 Base-Backbone interact. energy: -0.298 local terms energy: -139.305191 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -9.087 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: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -196.008923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.008923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.008923 (E_RNA) where: Base-Base interactions energy: -64.958 where: short stacking energy: -64.109 Base-Backbone interact. energy: -0.240 local terms energy: -130.810343 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -176.441052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.441052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.441052 (E_RNA) where: Base-Base interactions energy: -71.391 where: short stacking energy: -45.931 Base-Backbone interact. energy: 0.236 local terms energy: -105.286181 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: 4.906 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: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -673.927614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.927614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.927614 (E_RNA) where: Base-Base interactions energy: -457.456 where: short stacking energy: -209.063 Base-Backbone interact. energy: -0.453 local terms energy: -216.019266 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -60.875 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: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -610.654294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.654294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.654294 (E_RNA) where: Base-Base interactions energy: -404.344 where: short stacking energy: -174.540 Base-Backbone interact. energy: 0.342 local terms energy: -206.651906 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -53.613 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: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -544.931807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.931807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.931807 (E_RNA) where: Base-Base interactions energy: -351.013 where: short stacking energy: -178.291 Base-Backbone interact. energy: -0.640 local terms energy: -193.278368 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -48.164 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: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -512.055074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.055074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.055074 (E_RNA) where: Base-Base interactions energy: -338.470 where: short stacking energy: -145.523 Base-Backbone interact. energy: -0.446 local terms energy: -173.138863 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -28.214 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: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -481.165861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.165861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.165861 (E_RNA) where: Base-Base interactions energy: -320.895 where: short stacking energy: -139.235 Base-Backbone interact. energy: -1.772 local terms energy: -158.499117 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -438.373926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.373926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.373926 (E_RNA) where: Base-Base interactions energy: -279.448 where: short stacking energy: -127.039 Base-Backbone interact. energy: 3.205 local terms energy: -162.130739 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -29.981 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: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -364.563452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.563452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.563452 (E_RNA) where: Base-Base interactions energy: -217.080 where: short stacking energy: -116.572 Base-Backbone interact. energy: -0.115 local terms energy: -147.368041 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -262.494994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.494994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.494994 (E_RNA) where: Base-Base interactions energy: -122.638 where: short stacking energy: -79.978 Base-Backbone interact. energy: -0.367 local terms energy: -139.489227 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -12.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -219.624371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.624371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.624371 (E_RNA) where: Base-Base interactions energy: -99.649 where: short stacking energy: -50.308 Base-Backbone interact. energy: 0.108 local terms energy: -120.082963 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -5.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -231.619911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.619911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.619911 (E_RNA) where: Base-Base interactions energy: -114.036 where: short stacking energy: -71.472 Base-Backbone interact. energy: 1.465 local terms energy: -119.049595 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -3.441 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: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -674.458006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.458006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.458006 (E_RNA) where: Base-Base interactions energy: -459.222 where: short stacking energy: -201.828 Base-Backbone interact. energy: -0.192 local terms energy: -215.043842 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -56.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -621.024142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.024142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.024142 (E_RNA) where: Base-Base interactions energy: -427.780 where: short stacking energy: -192.806 Base-Backbone interact. energy: 0.803 local terms energy: -194.047406 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -26.389 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: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -560.987242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.987242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.987242 (E_RNA) where: Base-Base interactions energy: -381.268 where: short stacking energy: -155.243 Base-Backbone interact. energy: 0.508 local terms energy: -180.227298 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -505.443591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.443591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.443591 (E_RNA) where: Base-Base interactions energy: -322.833 where: short stacking energy: -170.691 Base-Backbone interact. energy: -0.441 local terms energy: -182.169442 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -498.336318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.336318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.336318 (E_RNA) where: Base-Base interactions energy: -335.020 where: short stacking energy: -143.774 Base-Backbone interact. energy: 1.685 local terms energy: -165.000806 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -414.544591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.544591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.544591 (E_RNA) where: Base-Base interactions energy: -260.742 where: short stacking energy: -122.449 Base-Backbone interact. energy: 0.825 local terms energy: -154.626948 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -365.422677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.422677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.422677 (E_RNA) where: Base-Base interactions energy: -217.006 where: short stacking energy: -102.478 Base-Backbone interact. energy: -0.835 local terms energy: -147.581934 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -18.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -264.554970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.554970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.554970 (E_RNA) where: Base-Base interactions energy: -131.639 where: short stacking energy: -87.495 Base-Backbone interact. energy: -0.715 local terms energy: -132.201481 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -15.337 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: 48 Temperature: 1.300000 Total energy: -246.802763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.802763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.802763 (E_RNA) where: Base-Base interactions energy: -128.072 where: short stacking energy: -68.652 Base-Backbone interact. energy: -1.678 local terms energy: -117.053036 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: 0.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -195.385638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.385638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.385638 (E_RNA) where: Base-Base interactions energy: -79.229 where: short stacking energy: -47.513 Base-Backbone interact. energy: 2.113 local terms energy: -118.269913 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -677.164314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.164314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.164314 (E_RNA) where: Base-Base interactions energy: -466.600 where: short stacking energy: -204.547 Base-Backbone interact. energy: -0.017 local terms energy: -210.546596 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -62.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -627.468509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.468509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.468509 (E_RNA) where: Base-Base interactions energy: -428.273 where: short stacking energy: -187.450 Base-Backbone interact. energy: -0.827 local terms energy: -198.368459 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -569.368545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.368545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.368545 (E_RNA) where: Base-Base interactions energy: -388.409 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.923 local terms energy: -180.036451 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -527.784690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.784690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.784690 (E_RNA) where: Base-Base interactions energy: -356.289 where: short stacking energy: -132.637 Base-Backbone interact. energy: 0.305 local terms energy: -171.801107 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -31.758 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: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -481.463181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.463181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.463181 (E_RNA) where: Base-Base interactions energy: -309.536 where: short stacking energy: -143.931 Base-Backbone interact. energy: -0.290 local terms energy: -171.636572 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -389.408565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.408565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.408565 (E_RNA) where: Base-Base interactions energy: -237.600 where: short stacking energy: -105.755 Base-Backbone interact. energy: -0.724 local terms energy: -151.084525 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -15.654 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: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -389.968674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.968674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.968674 (E_RNA) where: Base-Base interactions energy: -241.787 where: short stacking energy: -114.550 Base-Backbone interact. energy: -0.138 local terms energy: -148.043317 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -25.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -273.738917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.738917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.738917 (E_RNA) where: Base-Base interactions energy: -148.330 where: short stacking energy: -95.505 Base-Backbone interact. energy: -0.419 local terms energy: -124.989689 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -7.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -260.049023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.049023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.049023 (E_RNA) where: Base-Base interactions energy: -143.158 where: short stacking energy: -85.248 Base-Backbone interact. energy: -0.437 local terms energy: -116.453375 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -4.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -170.773981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.773981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.773981 (E_RNA) where: Base-Base interactions energy: -48.905 where: short stacking energy: -48.736 Base-Backbone interact. energy: -0.617 local terms energy: -121.251477 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: 1.245 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: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -687.896909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.896909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.896909 (E_RNA) where: Base-Base interactions energy: -466.276 where: short stacking energy: -195.040 Base-Backbone interact. energy: -0.639 local terms energy: -220.981471 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -61.594 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: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -645.860226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.860226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.860226 (E_RNA) where: Base-Base interactions energy: -449.061 where: short stacking energy: -199.359 Base-Backbone interact. energy: -0.165 local terms energy: -196.633359 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -56.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -576.430852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.430852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.430852 (E_RNA) where: Base-Base interactions energy: -377.242 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.771 local terms energy: -198.417364 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -45.017 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: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -548.839718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.839718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.839718 (E_RNA) where: Base-Base interactions energy: -372.476 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.630 local terms energy: -175.733290 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -36.654 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: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -481.259003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.259003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.259003 (E_RNA) where: Base-Base interactions energy: -307.618 where: short stacking energy: -147.205 Base-Backbone interact. energy: -0.574 local terms energy: -173.067272 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -24.832 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: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -406.638140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.638140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.638140 (E_RNA) where: Base-Base interactions energy: -252.148 where: short stacking energy: -109.300 Base-Backbone interact. energy: 1.763 local terms energy: -156.252464 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -357.246571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.246571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.246571 (E_RNA) where: Base-Base interactions energy: -204.406 where: short stacking energy: -109.674 Base-Backbone interact. energy: -0.441 local terms energy: -152.399419 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -27.618 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: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -230.938000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.938000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.938000 (E_RNA) where: Base-Base interactions energy: -99.800 where: short stacking energy: -56.635 Base-Backbone interact. energy: 0.856 local terms energy: -131.993745 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -246.122666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.122666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.122666 (E_RNA) where: Base-Base interactions energy: -134.906 where: short stacking energy: -87.264 Base-Backbone interact. energy: -0.151 local terms energy: -111.065404 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -11.803 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: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -193.583124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.583124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.583124 (E_RNA) where: Base-Base interactions energy: -68.923 where: short stacking energy: -65.635 Base-Backbone interact. energy: -0.508 local terms energy: -124.151572 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -9.356 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: 51 Temperature: 0.900000 Total energy: -687.872738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.872738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.872738 (E_RNA) where: Base-Base interactions energy: -475.318 where: short stacking energy: -199.911 Base-Backbone interact. energy: -0.218 local terms energy: -212.337174 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -642.996879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.996879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.996879 (E_RNA) where: Base-Base interactions energy: -443.510 where: short stacking energy: -194.025 Base-Backbone interact. energy: -0.224 local terms energy: -199.262520 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -56.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -553.246860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.246860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.246860 (E_RNA) where: Base-Base interactions energy: -370.166 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.472 local terms energy: -182.608739 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -556.802562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.802562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.802562 (E_RNA) where: Base-Base interactions energy: -385.122 where: short stacking energy: -164.122 Base-Backbone interact. energy: 0.842 local terms energy: -172.522450 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -495.213734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.213734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.213734 (E_RNA) where: Base-Base interactions energy: -330.867 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.970 local terms energy: -163.376940 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -49.513 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: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -418.237228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.237228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.237228 (E_RNA) where: Base-Base interactions energy: -266.714 where: short stacking energy: -132.940 Base-Backbone interact. energy: -0.636 local terms energy: -150.886843 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -35.918 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: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -351.318051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.318051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.318051 (E_RNA) where: Base-Base interactions energy: -206.449 where: short stacking energy: -106.844 Base-Backbone interact. energy: 0.335 local terms energy: -145.204009 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -248.515909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.515909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.515909 (E_RNA) where: Base-Base interactions energy: -121.570 where: short stacking energy: -84.447 Base-Backbone interact. energy: -0.557 local terms energy: -126.389192 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -8.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -180.743580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.743580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.743580 (E_RNA) where: Base-Base interactions energy: -61.511 where: short stacking energy: -53.842 Base-Backbone interact. energy: -0.407 local terms energy: -118.826307 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -11.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -163.813572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.813572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.813572 (E_RNA) where: Base-Base interactions energy: -52.894 where: short stacking energy: -39.749 Base-Backbone interact. energy: 0.399 local terms energy: -111.319201 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: 9.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -686.671418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.671418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.671418 (E_RNA) where: Base-Base interactions energy: -475.857 where: short stacking energy: -194.355 Base-Backbone interact. energy: 2.587 local terms energy: -213.400893 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -61.567 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: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -636.512086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.512086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.512086 (E_RNA) where: Base-Base interactions energy: -426.947 where: short stacking energy: -187.174 Base-Backbone interact. energy: 0.099 local terms energy: -209.663934 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -58.514 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: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -547.016735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.016735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.016735 (E_RNA) where: Base-Base interactions energy: -359.381 where: short stacking energy: -152.122 Base-Backbone interact. energy: -0.888 local terms energy: -186.747892 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -566.470154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.470154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.470154 (E_RNA) where: Base-Base interactions energy: -382.417 where: short stacking energy: -171.032 Base-Backbone interact. energy: 0.140 local terms energy: -184.193196 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -542.805986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.805986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.805986 (E_RNA) where: Base-Base interactions energy: -372.470 where: short stacking energy: -157.070 Base-Backbone interact. energy: 0.903 local terms energy: -171.238968 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -416.765076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.765076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.765076 (E_RNA) where: Base-Base interactions energy: -244.752 where: short stacking energy: -119.247 Base-Backbone interact. energy: -0.772 local terms energy: -171.240502 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -367.118351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.118351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.118351 (E_RNA) where: Base-Base interactions energy: -215.956 where: short stacking energy: -110.239 Base-Backbone interact. energy: -0.052 local terms energy: -151.110129 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -195.107165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.107165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.107165 (E_RNA) where: Base-Base interactions energy: -80.803 where: short stacking energy: -56.565 Base-Backbone interact. energy: 1.804 local terms energy: -116.108173 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: 1.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -192.355470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.355470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.355470 (E_RNA) where: Base-Base interactions energy: -73.579 where: short stacking energy: -67.823 Base-Backbone interact. energy: 0.436 local terms energy: -119.211974 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -2.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -161.208815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.208815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.208815 (E_RNA) where: Base-Base interactions energy: -56.523 where: short stacking energy: -45.555 Base-Backbone interact. energy: -0.790 local terms energy: -103.895817 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: 6.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -689.229807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.229807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.229807 (E_RNA) where: Base-Base interactions energy: -482.572 where: short stacking energy: -205.305 Base-Backbone interact. energy: -0.971 local terms energy: -205.687045 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -63.476 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: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -650.093337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.093337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.093337 (E_RNA) where: Base-Base interactions energy: -441.860 where: short stacking energy: -193.345 Base-Backbone interact. energy: -1.471 local terms energy: -206.762159 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -59.337 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: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -570.381688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.381688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.381688 (E_RNA) where: Base-Base interactions energy: -381.821 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.247 local terms energy: -188.314212 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -547.700223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.700223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.700223 (E_RNA) where: Base-Base interactions energy: -373.535 where: short stacking energy: -146.879 Base-Backbone interact. energy: -1.773 local terms energy: -172.392139 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -526.967642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.967642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.967642 (E_RNA) where: Base-Base interactions energy: -353.455 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.332 local terms energy: -173.180342 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -392.439276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.439276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.439276 (E_RNA) where: Base-Base interactions energy: -230.678 where: short stacking energy: -113.736 Base-Backbone interact. energy: 4.088 local terms energy: -165.849329 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -402.285213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.285213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.285213 (E_RNA) where: Base-Base interactions energy: -258.991 where: short stacking energy: -112.435 Base-Backbone interact. energy: -0.266 local terms energy: -143.027857 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -244.141664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.141664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.141664 (E_RNA) where: Base-Base interactions energy: -129.345 where: short stacking energy: -56.949 Base-Backbone interact. energy: -0.732 local terms energy: -114.064506 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: 3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -196.946071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.946071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.946071 (E_RNA) where: Base-Base interactions energy: -80.199 where: short stacking energy: -49.144 Base-Backbone interact. energy: 0.443 local terms energy: -117.190401 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -24.915 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: 53 Temperature: 1.350000 Total energy: -175.409711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.409711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.409711 (E_RNA) where: Base-Base interactions energy: -74.098 where: short stacking energy: -44.198 Base-Backbone interact. energy: -0.266 local terms energy: -101.046306 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: 9.084 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: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -679.640595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.640595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.640595 (E_RNA) where: Base-Base interactions energy: -463.908 where: short stacking energy: -197.188 Base-Backbone interact. energy: -0.715 local terms energy: -215.017690 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -61.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -650.438312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.438312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.438312 (E_RNA) where: Base-Base interactions energy: -454.136 where: short stacking energy: -194.275 Base-Backbone interact. energy: -2.893 local terms energy: -193.409478 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -57.080 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: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -577.716675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.716675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.716675 (E_RNA) where: Base-Base interactions energy: -386.662 where: short stacking energy: -173.335 Base-Backbone interact. energy: -0.121 local terms energy: -190.933522 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -51.836 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: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -529.205187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.205187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.205187 (E_RNA) where: Base-Base interactions energy: -345.379 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.345 local terms energy: -183.480833 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -37.960 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: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -519.827730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.827730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.827730 (E_RNA) where: Base-Base interactions energy: -338.261 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.289 local terms energy: -181.278257 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -385.484890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.484890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.484890 (E_RNA) where: Base-Base interactions energy: -231.604 where: short stacking energy: -128.504 Base-Backbone interact. energy: -1.439 local terms energy: -152.441683 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -32.075 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: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -373.070711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.070711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.070711 (E_RNA) where: Base-Base interactions energy: -198.345 where: short stacking energy: -101.791 Base-Backbone interact. energy: -0.876 local terms energy: -173.849690 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -334.483398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.483398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.483398 (E_RNA) where: Base-Base interactions energy: -177.907 where: short stacking energy: -107.800 Base-Backbone interact. energy: -0.157 local terms energy: -156.418884 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -198.684395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.684395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.684395 (E_RNA) where: Base-Base interactions energy: -74.842 where: short stacking energy: -65.629 Base-Backbone interact. energy: 0.131 local terms energy: -123.972837 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -9.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -188.965559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.965559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.965559 (E_RNA) where: Base-Base interactions energy: -90.048 where: short stacking energy: -59.082 Base-Backbone interact. energy: 1.177 local terms energy: -100.094670 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -7.446 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: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -679.743489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.743489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.743489 (E_RNA) where: Base-Base interactions energy: -467.389 where: short stacking energy: -192.926 Base-Backbone interact. energy: -0.569 local terms energy: -211.785015 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -61.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -646.159049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.159049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.159049 (E_RNA) where: Base-Base interactions energy: -438.182 where: short stacking energy: -186.849 Base-Backbone interact. energy: -0.755 local terms energy: -207.221989 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -55.671 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: 55 Temperature: 1.000000 Total energy: -542.704184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.704184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.704184 (E_RNA) where: Base-Base interactions energy: -367.431 where: short stacking energy: -171.733 Base-Backbone interact. energy: -0.146 local terms energy: -175.126793 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -44.413 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: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -540.624241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.624241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.624241 (E_RNA) where: Base-Base interactions energy: -376.385 where: short stacking energy: -149.408 Base-Backbone interact. energy: -0.079 local terms energy: -164.160463 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -508.859148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.859148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.859148 (E_RNA) where: Base-Base interactions energy: -349.255 where: short stacking energy: -151.141 Base-Backbone interact. energy: -0.753 local terms energy: -158.850327 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -404.325271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.325271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.325271 (E_RNA) where: Base-Base interactions energy: -259.414 where: short stacking energy: -124.957 Base-Backbone interact. energy: -0.572 local terms energy: -144.339895 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -383.534314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.534314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.534314 (E_RNA) where: Base-Base interactions energy: -215.441 where: short stacking energy: -97.229 Base-Backbone interact. energy: -0.447 local terms energy: -167.646842 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -391.641795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.641795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.641795 (E_RNA) where: Base-Base interactions energy: -240.688 where: short stacking energy: -112.925 Base-Backbone interact. energy: -0.128 local terms energy: -150.826083 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -23.483 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: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -202.214226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.214226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.214226 (E_RNA) where: Base-Base interactions energy: -81.547 where: short stacking energy: -70.695 Base-Backbone interact. energy: -0.668 local terms energy: -119.999668 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -10.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -172.352505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.352505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.352505 (E_RNA) where: Base-Base interactions energy: -69.691 where: short stacking energy: -64.301 Base-Backbone interact. energy: -0.039 local terms energy: -102.621927 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -676.586841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.586841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.586841 (E_RNA) where: Base-Base interactions energy: -459.951 where: short stacking energy: -196.141 Base-Backbone interact. energy: -0.602 local terms energy: -216.034084 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -60.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -646.611008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.611008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.611008 (E_RNA) where: Base-Base interactions energy: -448.906 where: short stacking energy: -200.501 Base-Backbone interact. energy: -0.783 local terms energy: -196.922015 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -30.605 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: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -566.471485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.471485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.471485 (E_RNA) where: Base-Base interactions energy: -388.726 where: short stacking energy: -161.816 Base-Backbone interact. energy: -1.175 local terms energy: -176.569682 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -524.629374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.629374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.629374 (E_RNA) where: Base-Base interactions energy: -334.628 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.894 local terms energy: -189.108053 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -511.216287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.216287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.216287 (E_RNA) where: Base-Base interactions energy: -332.328 where: short stacking energy: -137.619 Base-Backbone interact. energy: -0.017 local terms energy: -178.870761 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -412.515436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.515436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.515436 (E_RNA) where: Base-Base interactions energy: -242.887 where: short stacking energy: -117.799 Base-Backbone interact. energy: -0.415 local terms energy: -169.213031 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -27.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -403.981158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.981158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.981158 (E_RNA) where: Base-Base interactions energy: -246.376 where: short stacking energy: -108.785 Base-Backbone interact. energy: -0.277 local terms energy: -157.328104 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -21.432 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: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -345.055720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.055720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.055720 (E_RNA) where: Base-Base interactions energy: -194.424 where: short stacking energy: -90.926 Base-Backbone interact. energy: -0.617 local terms energy: -150.014872 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -16.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -215.140148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.140148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.140148 (E_RNA) where: Base-Base interactions energy: -100.424 where: short stacking energy: -64.753 Base-Backbone interact. energy: -0.725 local terms energy: -113.991622 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -2.679 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: 56 Temperature: 1.350000 Total energy: -232.732242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.732242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.732242 (E_RNA) where: Base-Base interactions energy: -106.269 where: short stacking energy: -73.190 Base-Backbone interact. energy: -0.160 local terms energy: -126.303231 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -10.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -675.864901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.864901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.864901 (E_RNA) where: Base-Base interactions energy: -452.297 where: short stacking energy: -186.780 Base-Backbone interact. energy: -2.054 local terms energy: -221.513968 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -60.748 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: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -651.602009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.602009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.602009 (E_RNA) where: Base-Base interactions energy: -439.967 where: short stacking energy: -183.953 Base-Backbone interact. energy: -0.766 local terms energy: -210.869305 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -56.660 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: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -573.747709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.747709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.747709 (E_RNA) where: Base-Base interactions energy: -390.491 where: short stacking energy: -153.508 Base-Backbone interact. energy: -1.001 local terms energy: -182.255564 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -513.577374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.577374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.577374 (E_RNA) where: Base-Base interactions energy: -339.841 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.195 local terms energy: -173.541237 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -534.640064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.640064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.640064 (E_RNA) where: Base-Base interactions energy: -359.788 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.818 local terms energy: -174.034316 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -434.822025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.822025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.822025 (E_RNA) where: Base-Base interactions energy: -272.973 where: short stacking energy: -122.528 Base-Backbone interact. energy: -0.710 local terms energy: -161.139011 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -28.989 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: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -399.385293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.385293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.385293 (E_RNA) where: Base-Base interactions energy: -244.477 where: short stacking energy: -109.935 Base-Backbone interact. energy: 3.306 local terms energy: -158.214329 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -317.899589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.899589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.899589 (E_RNA) where: Base-Base interactions energy: -194.627 where: short stacking energy: -87.727 Base-Backbone interact. energy: 1.194 local terms energy: -124.466474 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -12.216 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: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -233.424038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.424038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.424038 (E_RNA) where: Base-Base interactions energy: -119.114 where: short stacking energy: -78.511 Base-Backbone interact. energy: -0.616 local terms energy: -113.693781 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -1.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -211.428584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.428584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.428584 (E_RNA) where: Base-Base interactions energy: -107.527 where: short stacking energy: -73.154 Base-Backbone interact. energy: -0.563 local terms energy: -103.338767 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: 3.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -689.525011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.525011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.525011 (E_RNA) where: Base-Base interactions energy: -466.527 where: short stacking energy: -199.887 Base-Backbone interact. energy: -0.663 local terms energy: -222.335076 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -63.401 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: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -651.000277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.000277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.000277 (E_RNA) where: Base-Base interactions energy: -450.778 where: short stacking energy: -195.397 Base-Backbone interact. energy: -0.720 local terms energy: -199.502317 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -54.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -532.181776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.181776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.181776 (E_RNA) where: Base-Base interactions energy: -349.591 where: short stacking energy: -160.070 Base-Backbone interact. energy: 0.541 local terms energy: -183.131868 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -38.063 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: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -544.695530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.695530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.695530 (E_RNA) where: Base-Base interactions energy: -376.185 where: short stacking energy: -145.968 Base-Backbone interact. energy: -1.425 local terms energy: -167.085785 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -34.969 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: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -541.912191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.912191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.912191 (E_RNA) where: Base-Base interactions energy: -378.996 where: short stacking energy: -171.787 Base-Backbone interact. energy: 1.322 local terms energy: -164.238040 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -455.456873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.456873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.456873 (E_RNA) where: Base-Base interactions energy: -287.024 where: short stacking energy: -138.560 Base-Backbone interact. energy: -1.291 local terms energy: -167.141716 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -39.068 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: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -363.425667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.425667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.425667 (E_RNA) where: Base-Base interactions energy: -221.315 where: short stacking energy: -104.541 Base-Backbone interact. energy: -0.457 local terms energy: -141.654408 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -25.488 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: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -340.217081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.217081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.217081 (E_RNA) where: Base-Base interactions energy: -206.663 where: short stacking energy: -88.387 Base-Backbone interact. energy: 5.858 local terms energy: -139.412339 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -10.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -202.070612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.070612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.070612 (E_RNA) where: Base-Base interactions energy: -67.639 where: short stacking energy: -61.780 Base-Backbone interact. energy: -0.729 local terms energy: -133.702888 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -8.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -233.718704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.718704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.718704 (E_RNA) where: Base-Base interactions energy: -110.729 where: short stacking energy: -73.301 Base-Backbone interact. energy: -1.444 local terms energy: -121.546143 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -1.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -683.118870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.118870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.118870 (E_RNA) where: Base-Base interactions energy: -482.722 where: short stacking energy: -204.653 Base-Backbone interact. energy: -1.117 local terms energy: -199.280615 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -63.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -645.780992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.780992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.780992 (E_RNA) where: Base-Base interactions energy: -441.276 where: short stacking energy: -197.343 Base-Backbone interact. energy: -1.078 local terms energy: -203.426172 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -50.831 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: 59 Temperature: 1.000000 Total energy: -520.922157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.922157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.922157 (E_RNA) where: Base-Base interactions energy: -345.925 where: short stacking energy: -158.651 Base-Backbone interact. energy: -1.068 local terms energy: -173.928701 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -549.142668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.142668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.142668 (E_RNA) where: Base-Base interactions energy: -377.038 where: short stacking energy: -160.731 Base-Backbone interact. energy: 0.129 local terms energy: -172.234311 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -34.703 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: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -519.814292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.814292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.814292 (E_RNA) where: Base-Base interactions energy: -350.378 where: short stacking energy: -144.347 Base-Backbone interact. energy: -0.306 local terms energy: -169.129942 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -444.245809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.245809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.245809 (E_RNA) where: Base-Base interactions energy: -273.649 where: short stacking energy: -115.881 Base-Backbone interact. energy: -0.040 local terms energy: -170.557043 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -27.524 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: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -383.275345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.275345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.275345 (E_RNA) where: Base-Base interactions energy: -225.426 where: short stacking energy: -128.824 Base-Backbone interact. energy: -0.319 local terms energy: -157.529865 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -29.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -325.256636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.256636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.256636 (E_RNA) where: Base-Base interactions energy: -187.737 where: short stacking energy: -98.764 Base-Backbone interact. energy: -0.246 local terms energy: -137.273627 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -20.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -195.467007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.467007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.467007 (E_RNA) where: Base-Base interactions energy: -75.794 where: short stacking energy: -60.426 Base-Backbone interact. energy: -0.351 local terms energy: -119.321220 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -2.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -213.492901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.492901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.492901 (E_RNA) where: Base-Base interactions energy: -111.848 where: short stacking energy: -69.692 Base-Backbone interact. energy: 0.626 local terms energy: -102.270497 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -4.055 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -686.239343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.239343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.239343 (E_RNA) where: Base-Base interactions energy: -476.045 where: short stacking energy: -197.292 Base-Backbone interact. energy: -0.796 local terms energy: -209.398388 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -62.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -639.085296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.085296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.085296 (E_RNA) where: Base-Base interactions energy: -427.753 where: short stacking energy: -187.629 Base-Backbone interact. energy: -0.474 local terms energy: -210.858398 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -61.267 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: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -559.314989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.314989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.314989 (E_RNA) where: Base-Base interactions energy: -376.703 where: short stacking energy: -177.538 Base-Backbone interact. energy: -1.101 local terms energy: -181.510723 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -550.115966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.115966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.115966 (E_RNA) where: Base-Base interactions energy: -385.032 where: short stacking energy: -157.986 Base-Backbone interact. energy: 2.493 local terms energy: -167.577137 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -529.050140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.050140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.050140 (E_RNA) where: Base-Base interactions energy: -352.227 where: short stacking energy: -159.281 Base-Backbone interact. energy: -1.723 local terms energy: -175.099438 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -488.285719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.285719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.285719 (E_RNA) where: Base-Base interactions energy: -318.506 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.785 local terms energy: -168.993988 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -37.495 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: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -350.099119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.099119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.099119 (E_RNA) where: Base-Base interactions energy: -211.344 where: short stacking energy: -96.841 Base-Backbone interact. energy: 2.548 local terms energy: -141.303121 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -13.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -335.274874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.274874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.274874 (E_RNA) where: Base-Base interactions energy: -193.179 where: short stacking energy: -93.946 Base-Backbone interact. energy: 1.267 local terms energy: -143.362441 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -16.490 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: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -209.580857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.580857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.580857 (E_RNA) where: Base-Base interactions energy: -91.548 where: short stacking energy: -70.882 Base-Backbone interact. energy: 0.142 local terms energy: -118.175365 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -5.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -186.134150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.134150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.134150 (E_RNA) where: Base-Base interactions energy: -68.945 where: short stacking energy: -60.868 Base-Backbone interact. energy: -0.532 local terms energy: -116.657054 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: 2.333 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: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -676.887604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.887604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.887604 (E_RNA) where: Base-Base interactions energy: -465.298 where: short stacking energy: -186.238 Base-Backbone interact. energy: -1.093 local terms energy: -210.496620 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -58.822 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: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -647.059975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.059975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.059975 (E_RNA) where: Base-Base interactions energy: -434.591 where: short stacking energy: -190.593 Base-Backbone interact. energy: 1.672 local terms energy: -214.140901 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -57.757 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: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -569.271314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.271314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.271314 (E_RNA) where: Base-Base interactions energy: -381.438 where: short stacking energy: -174.326 Base-Backbone interact. energy: 0.745 local terms energy: -188.578126 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -583.808017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.808017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.808017 (E_RNA) where: Base-Base interactions energy: -390.185 where: short stacking energy: -171.649 Base-Backbone interact. energy: -1.611 local terms energy: -192.011843 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -541.965345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.965345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.965345 (E_RNA) where: Base-Base interactions energy: -392.019 where: short stacking energy: -154.060 Base-Backbone interact. energy: 0.412 local terms energy: -150.358121 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -476.304131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.304131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.304131 (E_RNA) where: Base-Base interactions energy: -306.343 where: short stacking energy: -141.755 Base-Backbone interact. energy: -0.645 local terms energy: -169.316347 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -338.463124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.463124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.463124 (E_RNA) where: Base-Base interactions energy: -198.216 where: short stacking energy: -98.541 Base-Backbone interact. energy: 0.968 local terms energy: -141.215317 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -12.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -311.017350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.017350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.017350 (E_RNA) where: Base-Base interactions energy: -180.343 where: short stacking energy: -86.133 Base-Backbone interact. energy: -0.231 local terms energy: -130.443608 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -2.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -192.014979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.014979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.014979 (E_RNA) where: Base-Base interactions energy: -81.174 where: short stacking energy: -60.509 Base-Backbone interact. energy: 2.233 local terms energy: -113.073889 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: 2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -164.749745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.749745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.749745 (E_RNA) where: Base-Base interactions energy: -49.252 where: short stacking energy: -44.380 Base-Backbone interact. energy: -0.337 local terms energy: -115.160101 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -691.661012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.661012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.661012 (E_RNA) where: Base-Base interactions energy: -479.408 where: short stacking energy: -197.455 Base-Backbone interact. energy: -1.427 local terms energy: -210.825987 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -60.242 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: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -635.064830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.064830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.064830 (E_RNA) where: Base-Base interactions energy: -433.564 where: short stacking energy: -190.534 Base-Backbone interact. energy: -0.301 local terms energy: -201.199176 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -58.317 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: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -596.996243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.996243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.996243 (E_RNA) where: Base-Base interactions energy: -400.842 where: short stacking energy: -170.465 Base-Backbone interact. energy: -1.223 local terms energy: -194.931530 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -531.537845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.537845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.537845 (E_RNA) where: Base-Base interactions energy: -355.780 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.382 local terms energy: -175.375710 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -506.578589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.578589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.578589 (E_RNA) where: Base-Base interactions energy: -334.231 where: short stacking energy: -136.632 Base-Backbone interact. energy: -1.396 local terms energy: -170.951592 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -522.692022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.692022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.692022 (E_RNA) where: Base-Base interactions energy: -368.799 where: short stacking energy: -146.920 Base-Backbone interact. energy: 1.579 local terms energy: -155.471985 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -314.526683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.526683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.526683 (E_RNA) where: Base-Base interactions energy: -181.399 where: short stacking energy: -74.894 Base-Backbone interact. energy: -0.871 local terms energy: -132.256708 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -6.516 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: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -271.164578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.164578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.164578 (E_RNA) where: Base-Base interactions energy: -133.739 where: short stacking energy: -92.475 Base-Backbone interact. energy: -0.203 local terms energy: -137.222185 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -18.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -189.232165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.232165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.232165 (E_RNA) where: Base-Base interactions energy: -81.414 where: short stacking energy: -79.298 Base-Backbone interact. energy: -0.741 local terms energy: -107.076678 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -6.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -178.367105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.367105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.367105 (E_RNA) where: Base-Base interactions energy: -78.750 where: short stacking energy: -79.409 Base-Backbone interact. energy: -0.472 local terms energy: -99.144650 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -7.309 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: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -680.574309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.574309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.574309 (E_RNA) where: Base-Base interactions energy: -466.246 where: short stacking energy: -205.456 Base-Backbone interact. energy: 1.328 local terms energy: -215.656893 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -58.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -602.483238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.483238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.483238 (E_RNA) where: Base-Base interactions energy: -404.942 where: short stacking energy: -166.561 Base-Backbone interact. energy: 0.304 local terms energy: -197.845480 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -47.067 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: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -611.262248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.262248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.262248 (E_RNA) where: Base-Base interactions energy: -409.124 where: short stacking energy: -171.300 Base-Backbone interact. energy: -1.881 local terms energy: -200.257702 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -54.945 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: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -520.599444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.599444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.599444 (E_RNA) where: Base-Base interactions energy: -345.343 where: short stacking energy: -144.876 Base-Backbone interact. energy: 0.832 local terms energy: -176.087812 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -478.653472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.653472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.653472 (E_RNA) where: Base-Base interactions energy: -303.003 where: short stacking energy: -143.847 Base-Backbone interact. energy: 0.295 local terms energy: -175.946042 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -504.406045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.406045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.406045 (E_RNA) where: Base-Base interactions energy: -334.236 where: short stacking energy: -144.658 Base-Backbone interact. energy: 0.810 local terms energy: -170.980860 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -28.898 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: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -319.192326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.192326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.192326 (E_RNA) where: Base-Base interactions energy: -170.659 where: short stacking energy: -95.073 Base-Backbone interact. energy: 1.051 local terms energy: -149.583983 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -14.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -281.993486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.993486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.993486 (E_RNA) where: Base-Base interactions energy: -163.958 where: short stacking energy: -103.409 Base-Backbone interact. energy: -0.527 local terms energy: -117.509243 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -13.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -197.358158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.358158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.358158 (E_RNA) where: Base-Base interactions energy: -75.103 where: short stacking energy: -54.064 Base-Backbone interact. energy: 0.241 local terms energy: -122.495703 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: 1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -183.648486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.648486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.648486 (E_RNA) where: Base-Base interactions energy: -58.715 where: short stacking energy: -53.740 Base-Backbone interact. energy: -1.690 local terms energy: -123.242960 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: 5.309 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: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -686.258390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.258390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.258390 (E_RNA) where: Base-Base interactions energy: -471.152 where: short stacking energy: -195.995 Base-Backbone interact. energy: -0.772 local terms energy: -214.334705 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -59.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -607.271852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.271852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.271852 (E_RNA) where: Base-Base interactions energy: -420.799 where: short stacking energy: -179.045 Base-Backbone interact. energy: -0.241 local terms energy: -186.231218 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -623.377589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.377589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.377589 (E_RNA) where: Base-Base interactions energy: -418.456 where: short stacking energy: -198.535 Base-Backbone interact. energy: 0.506 local terms energy: -205.427434 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -61.030 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: 64 Temperature: 1.050000 Total energy: -486.656734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.656734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.656734 (E_RNA) where: Base-Base interactions energy: -309.665 where: short stacking energy: -130.347 Base-Backbone interact. energy: 0.668 local terms energy: -177.659392 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -529.287485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.287485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.287485 (E_RNA) where: Base-Base interactions energy: -375.859 where: short stacking energy: -145.365 Base-Backbone interact. energy: -1.568 local terms energy: -151.860528 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -480.917090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.917090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.917090 (E_RNA) where: Base-Base interactions energy: -304.138 where: short stacking energy: -145.589 Base-Backbone interact. energy: -2.493 local terms energy: -174.285816 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -307.308015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.308015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.308015 (E_RNA) where: Base-Base interactions energy: -187.486 where: short stacking energy: -94.468 Base-Backbone interact. energy: -0.023 local terms energy: -119.799088 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -8.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -307.835321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.835321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.835321 (E_RNA) where: Base-Base interactions energy: -176.019 where: short stacking energy: -78.889 Base-Backbone interact. energy: 3.956 local terms energy: -135.772131 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -10.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -204.919873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.919873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.919873 (E_RNA) where: Base-Base interactions energy: -89.374 where: short stacking energy: -53.912 Base-Backbone interact. energy: -0.125 local terms energy: -115.420677 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: 1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -175.643132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.643132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.643132 (E_RNA) where: Base-Base interactions energy: -65.278 where: short stacking energy: -61.268 Base-Backbone interact. energy: 1.741 local terms energy: -112.105642 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: 7.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -687.299904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.299904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.299904 (E_RNA) where: Base-Base interactions energy: -467.345 where: short stacking energy: -200.139 Base-Backbone interact. energy: -1.383 local terms energy: -218.571643 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -62.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -638.815856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.815856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.815856 (E_RNA) where: Base-Base interactions energy: -436.191 where: short stacking energy: -214.562 Base-Backbone interact. energy: 2.295 local terms energy: -204.919768 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -66.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -593.055757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.055757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.055757 (E_RNA) where: Base-Base interactions energy: -403.761 where: short stacking energy: -175.778 Base-Backbone interact. energy: -0.186 local terms energy: -189.108602 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -533.366602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.366602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.366602 (E_RNA) where: Base-Base interactions energy: -361.304 where: short stacking energy: -144.318 Base-Backbone interact. energy: -0.621 local terms energy: -171.441395 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -460.986794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.986794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.986794 (E_RNA) where: Base-Base interactions energy: -306.204 where: short stacking energy: -139.280 Base-Backbone interact. energy: 0.418 local terms energy: -155.200406 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -463.615475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.615475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.615475 (E_RNA) where: Base-Base interactions energy: -310.814 where: short stacking energy: -148.876 Base-Backbone interact. energy: -0.921 local terms energy: -151.880436 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -331.169973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.169973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.169973 (E_RNA) where: Base-Base interactions energy: -185.123 where: short stacking energy: -84.474 Base-Backbone interact. energy: -0.440 local terms energy: -145.606983 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -14.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -277.227118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.227118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.227118 (E_RNA) where: Base-Base interactions energy: -141.383 where: short stacking energy: -84.644 Base-Backbone interact. energy: -1.386 local terms energy: -134.458278 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -4.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -199.719151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.719151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.719151 (E_RNA) where: Base-Base interactions energy: -79.310 where: short stacking energy: -64.023 Base-Backbone interact. energy: -0.586 local terms energy: -119.822813 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: 0.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -180.674373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.674373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.674373 (E_RNA) where: Base-Base interactions energy: -73.596 where: short stacking energy: -49.182 Base-Backbone interact. energy: 1.449 local terms energy: -108.528199 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: 10.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -688.045760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.045760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.045760 (E_RNA) where: Base-Base interactions energy: -468.350 where: short stacking energy: -201.930 Base-Backbone interact. energy: 1.147 local terms energy: -220.843401 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -61.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -627.197930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.197930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.197930 (E_RNA) where: Base-Base interactions energy: -422.320 where: short stacking energy: -204.720 Base-Backbone interact. energy: -0.077 local terms energy: -204.800638 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -61.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -531.707146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.707146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.707146 (E_RNA) where: Base-Base interactions energy: -377.492 where: short stacking energy: -148.785 Base-Backbone interact. energy: -1.313 local terms energy: -152.901833 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -577.978326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.978326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.978326 (E_RNA) where: Base-Base interactions energy: -392.386 where: short stacking energy: -167.292 Base-Backbone interact. energy: 1.063 local terms energy: -186.655916 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -481.377699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.377699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.377699 (E_RNA) where: Base-Base interactions energy: -320.098 where: short stacking energy: -142.057 Base-Backbone interact. energy: -0.201 local terms energy: -161.078715 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -469.569144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.569144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.569144 (E_RNA) where: Base-Base interactions energy: -298.610 where: short stacking energy: -143.447 Base-Backbone interact. energy: -0.377 local terms energy: -170.581911 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -36.051 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: 66 Temperature: 1.200000 Total energy: -311.991779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.991779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.991779 (E_RNA) where: Base-Base interactions energy: -161.792 where: short stacking energy: -97.243 Base-Backbone interact. energy: -0.489 local terms energy: -149.710296 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -18.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -278.395853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.395853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.395853 (E_RNA) where: Base-Base interactions energy: -164.139 where: short stacking energy: -92.143 Base-Backbone interact. energy: 1.960 local terms energy: -116.216453 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -11.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -190.205320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.205320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.205320 (E_RNA) where: Base-Base interactions energy: -74.431 where: short stacking energy: -59.296 Base-Backbone interact. energy: 1.824 local terms energy: -117.598393 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: 1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -181.222332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.222332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.222332 (E_RNA) where: Base-Base interactions energy: -75.251 where: short stacking energy: -46.153 Base-Backbone interact. energy: 0.203 local terms energy: -106.174599 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: 16.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -688.200245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.200245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.200245 (E_RNA) where: Base-Base interactions energy: -478.490 where: short stacking energy: -204.375 Base-Backbone interact. energy: -0.568 local terms energy: -209.142250 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -59.139 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: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -627.541161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.541161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.541161 (E_RNA) where: Base-Base interactions energy: -422.138 where: short stacking energy: -187.351 Base-Backbone interact. energy: -0.652 local terms energy: -204.750698 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -54.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -542.650593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.650593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.650593 (E_RNA) where: Base-Base interactions energy: -363.092 where: short stacking energy: -172.686 Base-Backbone interact. energy: 1.477 local terms energy: -181.035254 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -44.180 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: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -581.559494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.559494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.559494 (E_RNA) where: Base-Base interactions energy: -399.353 where: short stacking energy: -185.576 Base-Backbone interact. energy: 0.854 local terms energy: -183.060254 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -50.306 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: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -496.488881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.488881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.488881 (E_RNA) where: Base-Base interactions energy: -313.958 where: short stacking energy: -134.423 Base-Backbone interact. energy: -0.887 local terms energy: -181.644290 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -431.535181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.535181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.535181 (E_RNA) where: Base-Base interactions energy: -269.973 where: short stacking energy: -114.766 Base-Backbone interact. energy: -0.994 local terms energy: -160.568358 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -347.178968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.178968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.178968 (E_RNA) where: Base-Base interactions energy: -202.752 where: short stacking energy: -101.304 Base-Backbone interact. energy: -0.027 local terms energy: -144.400517 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -248.507717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.507717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.507717 (E_RNA) where: Base-Base interactions energy: -132.090 where: short stacking energy: -78.287 Base-Backbone interact. energy: 0.716 local terms energy: -117.133694 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -10.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -259.367906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.367906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.367906 (E_RNA) where: Base-Base interactions energy: -142.008 where: short stacking energy: -78.661 Base-Backbone interact. energy: -0.687 local terms energy: -116.673178 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -1.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -186.727460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.727460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.727460 (E_RNA) where: Base-Base interactions energy: -70.934 where: short stacking energy: -55.514 Base-Backbone interact. energy: -1.447 local terms energy: -114.346933 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: 0.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -688.379799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.379799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.379799 (E_RNA) where: Base-Base interactions energy: -494.712 where: short stacking energy: -200.257 Base-Backbone interact. energy: -1.622 local terms energy: -192.046161 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -60.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -646.150041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.150041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.150041 (E_RNA) where: Base-Base interactions energy: -445.755 where: short stacking energy: -194.477 Base-Backbone interact. energy: -0.811 local terms energy: -199.584084 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -57.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -601.422822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.422822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.422822 (E_RNA) where: Base-Base interactions energy: -420.076 where: short stacking energy: -183.032 Base-Backbone interact. energy: -1.559 local terms energy: -179.787665 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -519.684237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.684237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.684237 (E_RNA) where: Base-Base interactions energy: -344.195 where: short stacking energy: -158.418 Base-Backbone interact. energy: -2.472 local terms energy: -173.017429 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -37.401 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: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -507.049332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.049332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.049332 (E_RNA) where: Base-Base interactions energy: -324.693 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.058 local terms energy: -182.298296 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -442.555104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.555104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.555104 (E_RNA) where: Base-Base interactions energy: -290.547 where: short stacking energy: -144.755 Base-Backbone interact. energy: -0.224 local terms energy: -151.784134 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -27.047 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: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -302.019339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.019339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.019339 (E_RNA) where: Base-Base interactions energy: -156.741 where: short stacking energy: -84.987 Base-Backbone interact. energy: -0.477 local terms energy: -144.801578 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -9.451 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: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -274.237423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.237423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.237423 (E_RNA) where: Base-Base interactions energy: -133.394 where: short stacking energy: -80.547 Base-Backbone interact. energy: -0.759 local terms energy: -140.084966 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -10.843 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: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -254.147086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.147086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.147086 (E_RNA) where: Base-Base interactions energy: -123.667 where: short stacking energy: -67.184 Base-Backbone interact. energy: -0.157 local terms energy: -130.322805 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -7.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -201.892147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.892147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.892147 (E_RNA) where: Base-Base interactions energy: -89.486 where: short stacking energy: -57.360 Base-Backbone interact. energy: 1.635 local terms energy: -114.041515 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -3.097 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: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -689.989771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.989771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.989771 (E_RNA) where: Base-Base interactions energy: -466.913 where: short stacking energy: -202.942 Base-Backbone interact. energy: -2.099 local terms energy: -220.978371 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -64.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -671.281836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.281836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.281836 (E_RNA) where: Base-Base interactions energy: -459.113 where: short stacking energy: -203.016 Base-Backbone interact. energy: -0.389 local terms energy: -211.779987 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -56.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -596.949712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.949712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.949712 (E_RNA) where: Base-Base interactions energy: -404.849 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.280 local terms energy: -191.820860 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -47.495 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: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -514.144870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.144870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.144870 (E_RNA) where: Base-Base interactions energy: -330.240 where: short stacking energy: -152.268 Base-Backbone interact. energy: -1.565 local terms energy: -182.339767 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -38.819 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: 69 Temperature: 1.100000 Total energy: -492.592695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.592695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.592695 (E_RNA) where: Base-Base interactions energy: -333.090 where: short stacking energy: -135.522 Base-Backbone interact. energy: -1.387 local terms energy: -158.115273 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -441.381627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.381627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.381627 (E_RNA) where: Base-Base interactions energy: -280.573 where: short stacking energy: -125.120 Base-Backbone interact. energy: -0.032 local terms energy: -160.776578 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -34.551 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: 69 Temperature: 1.200000 Total energy: -292.562268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.562268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.562268 (E_RNA) where: Base-Base interactions energy: -148.839 where: short stacking energy: -94.846 Base-Backbone interact. energy: -0.604 local terms energy: -143.119686 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -14.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -303.870088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.870088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.870088 (E_RNA) where: Base-Base interactions energy: -156.439 where: short stacking energy: -83.061 Base-Backbone interact. energy: -0.013 local terms energy: -147.418763 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -11.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -228.725710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.725710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.725710 (E_RNA) where: Base-Base interactions energy: -106.655 where: short stacking energy: -54.887 Base-Backbone interact. energy: 0.216 local terms energy: -122.286936 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: 6.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -192.755181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.755181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.755181 (E_RNA) where: Base-Base interactions energy: -74.194 where: short stacking energy: -58.112 Base-Backbone interact. energy: -0.854 local terms energy: -117.707400 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -2.453 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: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -688.130320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.130320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.130320 (E_RNA) where: Base-Base interactions energy: -473.102 where: short stacking energy: -191.177 Base-Backbone interact. energy: -2.118 local terms energy: -212.910079 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -58.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -640.240874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.240874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.240874 (E_RNA) where: Base-Base interactions energy: -429.269 where: short stacking energy: -191.126 Base-Backbone interact. energy: -0.804 local terms energy: -210.168079 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -55.934 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: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -619.589736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.589736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.589736 (E_RNA) where: Base-Base interactions energy: -417.534 where: short stacking energy: -181.657 Base-Backbone interact. energy: 0.354 local terms energy: -202.410043 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -538.399373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.399373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.399373 (E_RNA) where: Base-Base interactions energy: -352.752 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.473 local terms energy: -185.174449 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -494.219400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.219400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.219400 (E_RNA) where: Base-Base interactions energy: -335.191 where: short stacking energy: -139.387 Base-Backbone interact. energy: -0.700 local terms energy: -158.328897 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -26.427 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: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -445.246549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.246549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.246549 (E_RNA) where: Base-Base interactions energy: -262.158 where: short stacking energy: -129.495 Base-Backbone interact. energy: -1.323 local terms energy: -181.765863 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -318.556837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.556837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.556837 (E_RNA) where: Base-Base interactions energy: -175.647 where: short stacking energy: -100.262 Base-Backbone interact. energy: -0.725 local terms energy: -142.185106 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -21.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -245.901853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.901853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.901853 (E_RNA) where: Base-Base interactions energy: -114.763 where: short stacking energy: -78.208 Base-Backbone interact. energy: -0.350 local terms energy: -130.788201 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -251.253795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.253795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.253795 (E_RNA) where: Base-Base interactions energy: -129.151 where: short stacking energy: -71.230 Base-Backbone interact. energy: -0.050 local terms energy: -122.052918 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: 0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -162.066989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.066989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.066989 (E_RNA) where: Base-Base interactions energy: -50.723 where: short stacking energy: -38.214 Base-Backbone interact. energy: 0.901 local terms energy: -112.245689 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: 9.208 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: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -703.147549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.147549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.147549 (E_RNA) where: Base-Base interactions energy: -484.280 where: short stacking energy: -206.383 Base-Backbone interact. energy: -1.611 local terms energy: -217.257264 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -61.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -631.140556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.140556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.140556 (E_RNA) where: Base-Base interactions energy: -432.549 where: short stacking energy: -194.234 Base-Backbone interact. energy: 0.099 local terms energy: -198.690467 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -59.485 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: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -620.768158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.768158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.768158 (E_RNA) where: Base-Base interactions energy: -418.487 where: short stacking energy: -189.938 Base-Backbone interact. energy: -0.030 local terms energy: -202.251120 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -51.350 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: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -530.029708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.029708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.029708 (E_RNA) where: Base-Base interactions energy: -337.703 where: short stacking energy: -145.800 Base-Backbone interact. energy: -0.075 local terms energy: -192.252294 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -475.820956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.820956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.820956 (E_RNA) where: Base-Base interactions energy: -313.094 where: short stacking energy: -140.320 Base-Backbone interact. energy: -1.341 local terms energy: -161.386014 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -27.842 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: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -479.464602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.464602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.464602 (E_RNA) where: Base-Base interactions energy: -305.618 where: short stacking energy: -132.710 Base-Backbone interact. energy: -0.398 local terms energy: -173.447983 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -310.511110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.511110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.511110 (E_RNA) where: Base-Base interactions energy: -175.512 where: short stacking energy: -99.504 Base-Backbone interact. energy: -0.807 local terms energy: -134.192344 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -22.026 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: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -298.503108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.503108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.503108 (E_RNA) where: Base-Base interactions energy: -154.020 where: short stacking energy: -83.554 Base-Backbone interact. energy: -1.116 local terms energy: -143.367713 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -13.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -222.878015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.878015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.878015 (E_RNA) where: Base-Base interactions energy: -106.497 where: short stacking energy: -68.976 Base-Backbone interact. energy: -0.612 local terms energy: -115.768234 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -12.286 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: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -178.620082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.620082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.620082 (E_RNA) where: Base-Base interactions energy: -65.617 where: short stacking energy: -58.431 Base-Backbone interact. energy: -0.148 local terms energy: -112.855557 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -5.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -691.286275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.286275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.286275 (E_RNA) where: Base-Base interactions energy: -479.084 where: short stacking energy: -208.200 Base-Backbone interact. energy: -1.640 local terms energy: -210.562975 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -61.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -640.576962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.576962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.576962 (E_RNA) where: Base-Base interactions energy: -427.326 where: short stacking energy: -190.377 Base-Backbone interact. energy: -0.228 local terms energy: -213.023383 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -54.244 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: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -551.112889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.112889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.112889 (E_RNA) where: Base-Base interactions energy: -368.608 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.868 local terms energy: -181.637184 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -611.562449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.562449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.562449 (E_RNA) where: Base-Base interactions energy: -422.376 where: short stacking energy: -186.536 Base-Backbone interact. energy: -0.524 local terms energy: -188.662434 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -475.735243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.735243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.735243 (E_RNA) where: Base-Base interactions energy: -316.917 where: short stacking energy: -132.056 Base-Backbone interact. energy: -0.397 local terms energy: -158.420502 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -475.700040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.700040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.700040 (E_RNA) where: Base-Base interactions energy: -305.223 where: short stacking energy: -145.556 Base-Backbone interact. energy: -0.724 local terms energy: -169.753228 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -32.650 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: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -345.641328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.641328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.641328 (E_RNA) where: Base-Base interactions energy: -214.526 where: short stacking energy: -98.471 Base-Backbone interact. energy: 0.021 local terms energy: -131.137066 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -292.597465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.597465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.597465 (E_RNA) where: Base-Base interactions energy: -169.054 where: short stacking energy: -81.794 Base-Backbone interact. energy: -0.533 local terms energy: -123.010347 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -10.312 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: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -271.353505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.353505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.353505 (E_RNA) where: Base-Base interactions energy: -145.152 where: short stacking energy: -71.069 Base-Backbone interact. energy: -0.580 local terms energy: -125.621142 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -168.724695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.724695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.724695 (E_RNA) where: Base-Base interactions energy: -56.422 where: short stacking energy: -55.612 Base-Backbone interact. energy: -1.799 local terms energy: -110.503882 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: 8.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -697.284764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.284764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.284764 (E_RNA) where: Base-Base interactions energy: -474.210 where: short stacking energy: -204.670 Base-Backbone interact. energy: -1.232 local terms energy: -221.843308 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -60.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -625.113906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.113906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.113906 (E_RNA) where: Base-Base interactions energy: -422.238 where: short stacking energy: -186.750 Base-Backbone interact. energy: -0.399 local terms energy: -202.477581 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -56.457 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: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -573.450563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.450563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.450563 (E_RNA) where: Base-Base interactions energy: -375.994 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.335 local terms energy: -197.121842 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -48.683 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: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -610.470908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.470908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.470908 (E_RNA) where: Base-Base interactions energy: -422.883 where: short stacking energy: -176.155 Base-Backbone interact. energy: -1.703 local terms energy: -185.885342 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -489.215268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.215268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.215268 (E_RNA) where: Base-Base interactions energy: -333.673 where: short stacking energy: -146.850 Base-Backbone interact. energy: -0.535 local terms energy: -155.007303 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -497.338617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.338617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.338617 (E_RNA) where: Base-Base interactions energy: -323.886 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.673 local terms energy: -172.780369 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -380.736588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.736588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.736588 (E_RNA) where: Base-Base interactions energy: -235.278 where: short stacking energy: -108.899 Base-Backbone interact. energy: -0.628 local terms energy: -144.830804 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -14.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -233.109245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.109245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.109245 (E_RNA) where: Base-Base interactions energy: -110.861 where: short stacking energy: -56.113 Base-Backbone interact. energy: -0.908 local terms energy: -121.340179 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: 5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -295.537627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.537627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.537627 (E_RNA) where: Base-Base interactions energy: -158.498 where: short stacking energy: -66.489 Base-Backbone interact. energy: 1.172 local terms energy: -138.211613 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -17.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -176.819016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.819016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.819016 (E_RNA) where: Base-Base interactions energy: -70.147 where: short stacking energy: -66.580 Base-Backbone interact. energy: -0.513 local terms energy: -106.158708 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -9.949 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: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -703.594724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.594724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.594724 (E_RNA) where: Base-Base interactions energy: -483.834 where: short stacking energy: -195.232 Base-Backbone interact. energy: 0.792 local terms energy: -220.552414 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -57.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -641.561527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.561527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.561527 (E_RNA) where: Base-Base interactions energy: -432.476 where: short stacking energy: -192.283 Base-Backbone interact. energy: -1.402 local terms energy: -207.683334 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -59.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -620.474548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.474548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.474548 (E_RNA) where: Base-Base interactions energy: -418.362 where: short stacking energy: -194.329 Base-Backbone interact. energy: -0.550 local terms energy: -201.562611 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -55.902 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: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -549.623451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.623451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.623451 (E_RNA) where: Base-Base interactions energy: -364.719 where: short stacking energy: -163.549 Base-Backbone interact. energy: 2.651 local terms energy: -187.556005 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -500.224316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.224316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.224316 (E_RNA) where: Base-Base interactions energy: -338.888 where: short stacking energy: -147.838 Base-Backbone interact. energy: -1.332 local terms energy: -160.004365 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -30.517 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: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -486.839205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.839205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.839205 (E_RNA) where: Base-Base interactions energy: -325.805 where: short stacking energy: -145.870 Base-Backbone interact. energy: -0.227 local terms energy: -160.807689 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -432.235347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.235347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.235347 (E_RNA) where: Base-Base interactions energy: -266.833 where: short stacking energy: -121.406 Base-Backbone interact. energy: 0.068 local terms energy: -165.470057 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -246.165680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.165680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.165680 (E_RNA) where: Base-Base interactions energy: -99.621 where: short stacking energy: -78.611 Base-Backbone interact. energy: -0.791 local terms energy: -145.753788 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -13.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -270.516599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.516599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.516599 (E_RNA) where: Base-Base interactions energy: -140.635 where: short stacking energy: -61.923 Base-Backbone interact. energy: 0.394 local terms energy: -130.276184 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: 0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -172.334087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.334087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.334087 (E_RNA) where: Base-Base interactions energy: -58.573 where: short stacking energy: -52.946 Base-Backbone interact. energy: 4.252 local terms energy: -118.013075 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -4.308 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: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -697.384964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.384964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.384964 (E_RNA) where: Base-Base interactions energy: -477.474 where: short stacking energy: -216.492 Base-Backbone interact. energy: -0.298 local terms energy: -219.612854 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -67.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -645.831260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.831260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.831260 (E_RNA) where: Base-Base interactions energy: -431.887 where: short stacking energy: -197.973 Base-Backbone interact. energy: -0.198 local terms energy: -213.745550 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -59.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -615.636653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.636653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.636653 (E_RNA) where: Base-Base interactions energy: -417.350 where: short stacking energy: -196.741 Base-Backbone interact. energy: -0.446 local terms energy: -197.840866 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -63.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -546.824059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.824059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.824059 (E_RNA) where: Base-Base interactions energy: -371.583 where: short stacking energy: -157.954 Base-Backbone interact. energy: -0.244 local terms energy: -174.997831 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -496.148016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.148016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.148016 (E_RNA) where: Base-Base interactions energy: -328.229 where: short stacking energy: -140.143 Base-Backbone interact. energy: 1.559 local terms energy: -169.477687 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -485.554096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.554096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.554096 (E_RNA) where: Base-Base interactions energy: -305.764 where: short stacking energy: -142.328 Base-Backbone interact. energy: -0.965 local terms energy: -178.825114 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -384.123328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.123328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.123328 (E_RNA) where: Base-Base interactions energy: -234.451 where: short stacking energy: -110.193 Base-Backbone interact. energy: 2.444 local terms energy: -152.116590 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -303.811083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.811083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.811083 (E_RNA) where: Base-Base interactions energy: -173.420 where: short stacking energy: -102.236 Base-Backbone interact. energy: -0.435 local terms energy: -129.955290 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -18.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -213.316580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.316580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.316580 (E_RNA) where: Base-Base interactions energy: -85.412 where: short stacking energy: -63.252 Base-Backbone interact. energy: -0.019 local terms energy: -127.885395 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: 1.870 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: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -176.882992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.882992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.882992 (E_RNA) where: Base-Base interactions energy: -68.957 where: short stacking energy: -49.330 Base-Backbone interact. energy: -0.764 local terms energy: -107.161632 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: 4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -657.849924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.849924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.849924 (E_RNA) where: Base-Base interactions energy: -450.102 where: short stacking energy: -199.955 Base-Backbone interact. energy: -0.452 local terms energy: -207.295617 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -57.215 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: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -678.289903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.289903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.289903 (E_RNA) where: Base-Base interactions energy: -467.784 where: short stacking energy: -208.626 Base-Backbone interact. energy: -1.240 local terms energy: -209.265444 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -28.338 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: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -608.805244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.805244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.805244 (E_RNA) where: Base-Base interactions energy: -405.355 where: short stacking energy: -184.641 Base-Backbone interact. energy: -0.902 local terms energy: -202.549163 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -63.474 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: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -569.805145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.805145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.805145 (E_RNA) where: Base-Base interactions energy: -375.774 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.214 local terms energy: -193.817749 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -39.367 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: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -517.912389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.912389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.912389 (E_RNA) where: Base-Base interactions energy: -333.607 where: short stacking energy: -166.382 Base-Backbone interact. energy: 1.051 local terms energy: -185.357013 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -24.008 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: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -470.994143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.994143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.994143 (E_RNA) where: Base-Base interactions energy: -301.930 where: short stacking energy: -122.969 Base-Backbone interact. energy: -1.341 local terms energy: -167.723162 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -31.909 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: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -372.224589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.224589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.224589 (E_RNA) where: Base-Base interactions energy: -220.496 where: short stacking energy: -102.992 Base-Backbone interact. energy: -0.609 local terms energy: -151.118902 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -323.233612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.233612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.233612 (E_RNA) where: Base-Base interactions energy: -190.069 where: short stacking energy: -82.430 Base-Backbone interact. energy: -1.074 local terms energy: -132.090747 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -195.297850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.297850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.297850 (E_RNA) where: Base-Base interactions energy: -74.749 where: short stacking energy: -63.661 Base-Backbone interact. energy: -0.858 local terms energy: -119.690910 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -6.155 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: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -194.451672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.451672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.451672 (E_RNA) where: Base-Base interactions energy: -79.128 where: short stacking energy: -41.092 Base-Backbone interact. energy: -0.609 local terms energy: -114.715228 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -2.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -662.196688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.196688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.196688 (E_RNA) where: Base-Base interactions energy: -454.040 where: short stacking energy: -190.036 Base-Backbone interact. energy: 0.716 local terms energy: -208.872696 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -56.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -669.076983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.076983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.076983 (E_RNA) where: Base-Base interactions energy: -447.175 where: short stacking energy: -217.988 Base-Backbone interact. energy: -1.040 local terms energy: -220.861675 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -67.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -625.329707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.329707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.329707 (E_RNA) where: Base-Base interactions energy: -424.673 where: short stacking energy: -189.200 Base-Backbone interact. energy: 0.819 local terms energy: -201.475286 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -29.081 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: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -545.336413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.336413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.336413 (E_RNA) where: Base-Base interactions energy: -349.091 where: short stacking energy: -173.700 Base-Backbone interact. energy: -0.868 local terms energy: -195.376979 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -505.147884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.147884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.147884 (E_RNA) where: Base-Base interactions energy: -330.622 where: short stacking energy: -142.501 Base-Backbone interact. energy: -0.486 local terms energy: -174.039964 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -355.246297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.246297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.246297 (E_RNA) where: Base-Base interactions energy: -210.090 where: short stacking energy: -116.250 Base-Backbone interact. energy: -0.697 local terms energy: -144.459038 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -503.053417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.053417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.053417 (E_RNA) where: Base-Base interactions energy: -325.516 where: short stacking energy: -135.225 Base-Backbone interact. energy: -0.196 local terms energy: -177.341611 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -322.101689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.101689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.101689 (E_RNA) where: Base-Base interactions energy: -176.679 where: short stacking energy: -83.330 Base-Backbone interact. energy: -1.377 local terms energy: -144.045894 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -14.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -230.814711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.814711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.814711 (E_RNA) where: Base-Base interactions energy: -130.481 where: short stacking energy: -73.899 Base-Backbone interact. energy: -0.955 local terms energy: -99.379068 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -5.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -177.236472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.236472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.236472 (E_RNA) where: Base-Base interactions energy: -59.976 where: short stacking energy: -56.326 Base-Backbone interact. energy: -1.067 local terms energy: -116.193105 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -689.454744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.454744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.454744 (E_RNA) where: Base-Base interactions energy: -458.358 where: short stacking energy: -209.134 Base-Backbone interact. energy: -2.487 local terms energy: -228.610095 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -64.931 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: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -650.959494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.959494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.959494 (E_RNA) where: Base-Base interactions energy: -460.568 where: short stacking energy: -192.399 Base-Backbone interact. energy: -0.680 local terms energy: -189.711120 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -54.457 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: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -607.337320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.337320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.337320 (E_RNA) where: Base-Base interactions energy: -394.843 where: short stacking energy: -186.708 Base-Backbone interact. energy: -0.785 local terms energy: -211.709050 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -58.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -561.006710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.006710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.006710 (E_RNA) where: Base-Base interactions energy: -365.105 where: short stacking energy: -167.426 Base-Backbone interact. energy: -0.610 local terms energy: -195.292005 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -500.675711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.675711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.675711 (E_RNA) where: Base-Base interactions energy: -324.405 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.650 local terms energy: -175.620673 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -410.076916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.076916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.076916 (E_RNA) where: Base-Base interactions energy: -263.137 where: short stacking energy: -117.713 Base-Backbone interact. energy: 0.884 local terms energy: -147.824713 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -28.479 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: 78 Temperature: 1.200000 Total energy: -472.017903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.017903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.017903 (E_RNA) where: Base-Base interactions energy: -319.212 where: short stacking energy: -129.111 Base-Backbone interact. energy: 0.481 local terms energy: -153.287686 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -24.234 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: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -329.227790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.227790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.227790 (E_RNA) where: Base-Base interactions energy: -193.836 where: short stacking energy: -71.837 Base-Backbone interact. energy: -1.168 local terms energy: -134.223341 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -11.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -237.735404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.735404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.735404 (E_RNA) where: Base-Base interactions energy: -119.332 where: short stacking energy: -65.719 Base-Backbone interact. energy: -0.488 local terms energy: -117.915809 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -9.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -172.283024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.283024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.283024 (E_RNA) where: Base-Base interactions energy: -57.717 where: short stacking energy: -35.746 Base-Backbone interact. energy: 0.016 local terms energy: -114.582176 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: 8.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -693.683072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.683072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.683072 (E_RNA) where: Base-Base interactions energy: -474.711 where: short stacking energy: -217.993 Base-Backbone interact. energy: -2.862 local terms energy: -216.109647 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -70.532 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: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -666.502528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.502528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.502528 (E_RNA) where: Base-Base interactions energy: -460.078 where: short stacking energy: -203.745 Base-Backbone interact. energy: -0.656 local terms energy: -205.768315 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -58.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -602.865661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.865661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.865661 (E_RNA) where: Base-Base interactions energy: -412.912 where: short stacking energy: -183.983 Base-Backbone interact. energy: -1.708 local terms energy: -188.245993 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -57.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -559.016193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.016193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.016193 (E_RNA) where: Base-Base interactions energy: -379.474 where: short stacking energy: -175.643 Base-Backbone interact. energy: -0.281 local terms energy: -179.260989 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -523.837722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.837722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.837722 (E_RNA) where: Base-Base interactions energy: -349.312 where: short stacking energy: -152.570 Base-Backbone interact. energy: -1.097 local terms energy: -173.428887 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -464.088973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.088973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.088973 (E_RNA) where: Base-Base interactions energy: -331.717 where: short stacking energy: -132.544 Base-Backbone interact. energy: -0.371 local terms energy: -132.001391 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -23.302 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: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -408.543434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.543434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.543434 (E_RNA) where: Base-Base interactions energy: -263.543 where: short stacking energy: -122.972 Base-Backbone interact. energy: -1.270 local terms energy: -143.730765 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -308.293909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.293909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.293909 (E_RNA) where: Base-Base interactions energy: -161.320 where: short stacking energy: -103.346 Base-Backbone interact. energy: -0.160 local terms energy: -146.814026 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -20.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -235.425231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.425231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.425231 (E_RNA) where: Base-Base interactions energy: -119.863 where: short stacking energy: -75.880 Base-Backbone interact. energy: -1.176 local terms energy: -114.386115 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -18.879 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: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -199.623766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.623766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.623766 (E_RNA) where: Base-Base interactions energy: -89.014 where: short stacking energy: -64.625 Base-Backbone interact. energy: 2.477 local terms energy: -113.086665 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: 6.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -698.041610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.041610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.041610 (E_RNA) where: Base-Base interactions energy: -492.482 where: short stacking energy: -206.958 Base-Backbone interact. energy: -1.256 local terms energy: -204.303509 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -58.169 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: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -629.620351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.620351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.620351 (E_RNA) where: Base-Base interactions energy: -425.038 where: short stacking energy: -197.124 Base-Backbone interact. energy: -0.884 local terms energy: -203.698223 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -59.872 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: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -597.862269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.862269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.862269 (E_RNA) where: Base-Base interactions energy: -402.724 where: short stacking energy: -182.461 Base-Backbone interact. energy: -0.868 local terms energy: -194.270795 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -57.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -585.369640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.369640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.369640 (E_RNA) where: Base-Base interactions energy: -387.267 where: short stacking energy: -181.847 Base-Backbone interact. energy: -0.306 local terms energy: -197.796212 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -56.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -553.204487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.204487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.204487 (E_RNA) where: Base-Base interactions energy: -368.359 where: short stacking energy: -166.588 Base-Backbone interact. energy: 0.221 local terms energy: -185.066499 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -484.807207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.807207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.807207 (E_RNA) where: Base-Base interactions energy: -312.448 where: short stacking energy: -129.078 Base-Backbone interact. energy: 2.938 local terms energy: -175.297170 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -25.662 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: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -348.661197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.661197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.661197 (E_RNA) where: Base-Base interactions energy: -217.295 where: short stacking energy: -91.430 Base-Backbone interact. energy: 0.323 local terms energy: -131.688796 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -11.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -322.550736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.550736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.550736 (E_RNA) where: Base-Base interactions energy: -177.793 where: short stacking energy: -111.926 Base-Backbone interact. energy: 1.371 local terms energy: -146.128057 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -21.749 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: 80 Temperature: 1.300000 Total energy: -243.075945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.075945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.075945 (E_RNA) where: Base-Base interactions energy: -107.999 where: short stacking energy: -78.296 Base-Backbone interact. energy: -0.445 local terms energy: -134.631542 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -14.013 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: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -170.428393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.428393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.428393 (E_RNA) where: Base-Base interactions energy: -56.931 where: short stacking energy: -50.596 Base-Backbone interact. energy: -0.039 local terms energy: -113.458373 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: 4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -702.693592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.693592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.693592 (E_RNA) where: Base-Base interactions energy: -483.924 where: short stacking energy: -212.024 Base-Backbone interact. energy: -1.059 local terms energy: -217.709797 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -69.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -640.275895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.275895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.275895 (E_RNA) where: Base-Base interactions energy: -432.982 where: short stacking energy: -207.251 Base-Backbone interact. energy: -1.093 local terms energy: -206.200921 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -58.529 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: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -577.678942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.678942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.678942 (E_RNA) where: Base-Base interactions energy: -396.292 where: short stacking energy: -169.783 Base-Backbone interact. energy: 1.220 local terms energy: -182.607244 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -50.901 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: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -575.062715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.062715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.062715 (E_RNA) where: Base-Base interactions energy: -374.506 where: short stacking energy: -167.490 Base-Backbone interact. energy: 2.358 local terms energy: -202.914381 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -579.196655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.196655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.196655 (E_RNA) where: Base-Base interactions energy: -395.238 where: short stacking energy: -179.452 Base-Backbone interact. energy: -0.434 local terms energy: -183.524802 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -499.686767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.686767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.686767 (E_RNA) where: Base-Base interactions energy: -357.599 where: short stacking energy: -139.429 Base-Backbone interact. energy: 2.234 local terms energy: -144.321708 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -31.794 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: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -331.241211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.241211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.241211 (E_RNA) where: Base-Base interactions energy: -197.483 where: short stacking energy: -84.384 Base-Backbone interact. energy: 0.902 local terms energy: -134.660275 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -16.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -257.046548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.046548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.046548 (E_RNA) where: Base-Base interactions energy: -126.207 where: short stacking energy: -81.266 Base-Backbone interact. energy: -0.213 local terms energy: -130.626763 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -2.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -301.844644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.844644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.844644 (E_RNA) where: Base-Base interactions energy: -186.344 where: short stacking energy: -89.190 Base-Backbone interact. energy: 2.179 local terms energy: -117.679690 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -12.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -247.504695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.504695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.504695 (E_RNA) where: Base-Base interactions energy: -134.948 where: short stacking energy: -73.087 Base-Backbone interact. energy: -1.119 local terms energy: -111.437671 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -4.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -673.128466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.128466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.128466 (E_RNA) where: Base-Base interactions energy: -457.276 where: short stacking energy: -208.384 Base-Backbone interact. energy: -2.911 local terms energy: -212.941340 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -65.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -650.588763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.588763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.588763 (E_RNA) where: Base-Base interactions energy: -434.718 where: short stacking energy: -195.993 Base-Backbone interact. energy: -0.357 local terms energy: -215.513550 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -58.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -578.526109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.526109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.526109 (E_RNA) where: Base-Base interactions energy: -398.293 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.546 local terms energy: -179.686978 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -593.865005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.865005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.865005 (E_RNA) where: Base-Base interactions energy: -395.817 where: short stacking energy: -182.552 Base-Backbone interact. energy: -0.817 local terms energy: -197.231372 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -22.880 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: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -580.572302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.572302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.572302 (E_RNA) where: Base-Base interactions energy: -381.748 where: short stacking energy: -183.895 Base-Backbone interact. energy: -1.493 local terms energy: -197.331571 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -52.556 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: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -486.988955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.988955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.988955 (E_RNA) where: Base-Base interactions energy: -333.125 where: short stacking energy: -140.508 Base-Backbone interact. energy: -0.079 local terms energy: -153.785073 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -26.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -314.023006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.023006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.023006 (E_RNA) where: Base-Base interactions energy: -170.280 where: short stacking energy: -95.154 Base-Backbone interact. energy: 0.015 local terms energy: -143.757627 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -14.160 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: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -234.426462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.426462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.426462 (E_RNA) where: Base-Base interactions energy: -108.693 where: short stacking energy: -68.552 Base-Backbone interact. energy: 1.506 local terms energy: -127.239802 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -8.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -299.038024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.038024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.038024 (E_RNA) where: Base-Base interactions energy: -168.765 where: short stacking energy: -97.448 Base-Backbone interact. energy: -0.091 local terms energy: -130.181576 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -22.522 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: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -197.331127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.331127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.331127 (E_RNA) where: Base-Base interactions energy: -88.870 where: short stacking energy: -65.294 Base-Backbone interact. energy: 0.234 local terms energy: -108.695311 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -1.081 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: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -698.458863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.458863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.458863 (E_RNA) where: Base-Base interactions energy: -473.704 where: short stacking energy: -222.205 Base-Backbone interact. energy: -0.954 local terms energy: -223.801352 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -70.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -651.753769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.753769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.753769 (E_RNA) where: Base-Base interactions energy: -442.304 where: short stacking energy: -193.709 Base-Backbone interact. energy: -0.867 local terms energy: -208.581988 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -59.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -567.064545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.064545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.064545 (E_RNA) where: Base-Base interactions energy: -382.087 where: short stacking energy: -155.276 Base-Backbone interact. energy: 1.319 local terms energy: -186.296473 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -565.857802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.857802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.857802 (E_RNA) where: Base-Base interactions energy: -370.986 where: short stacking energy: -176.037 Base-Backbone interact. energy: -0.301 local terms energy: -194.571399 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -569.243911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.243911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.243911 (E_RNA) where: Base-Base interactions energy: -381.247 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.606 local terms energy: -187.390115 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -498.518105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.518105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.518105 (E_RNA) where: Base-Base interactions energy: -326.996 where: short stacking energy: -136.575 Base-Backbone interact. energy: -1.504 local terms energy: -170.018714 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -27.122 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: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -281.264878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.264878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.264878 (E_RNA) where: Base-Base interactions energy: -136.651 where: short stacking energy: -68.461 Base-Backbone interact. energy: -0.607 local terms energy: -144.006519 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -10.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -300.479043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.479043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.479043 (E_RNA) where: Base-Base interactions energy: -145.712 where: short stacking energy: -90.923 Base-Backbone interact. energy: -1.085 local terms energy: -153.682346 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -269.964087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.964087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.964087 (E_RNA) where: Base-Base interactions energy: -146.500 where: short stacking energy: -88.549 Base-Backbone interact. energy: -0.256 local terms energy: -123.208158 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -8.115 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: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -204.085807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.085807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.085807 (E_RNA) where: Base-Base interactions energy: -88.488 where: short stacking energy: -64.026 Base-Backbone interact. energy: 1.150 local terms energy: -116.747852 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -710.078470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.078470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.078470 (E_RNA) where: Base-Base interactions energy: -483.752 where: short stacking energy: -221.375 Base-Backbone interact. energy: -0.862 local terms energy: -225.464400 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -70.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -661.057989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.057989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.057989 (E_RNA) where: Base-Base interactions energy: -451.104 where: short stacking energy: -197.733 Base-Backbone interact. energy: 1.459 local terms energy: -211.412662 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -60.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -556.035695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.035695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.035695 (E_RNA) where: Base-Base interactions energy: -369.915 where: short stacking energy: -142.755 Base-Backbone interact. energy: -1.894 local terms energy: -184.225987 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -43.700 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: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -579.526147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.526147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.526147 (E_RNA) where: Base-Base interactions energy: -387.375 where: short stacking energy: -180.940 Base-Backbone interact. energy: -0.152 local terms energy: -191.998859 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -562.249841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.249841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.249841 (E_RNA) where: Base-Base interactions energy: -378.351 where: short stacking energy: -165.419 Base-Backbone interact. energy: -1.017 local terms energy: -182.881338 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -44.253 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: 84 Temperature: 1.150000 Total energy: -485.292915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.292915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.292915 (E_RNA) where: Base-Base interactions energy: -332.553 where: short stacking energy: -143.589 Base-Backbone interact. energy: 1.054 local terms energy: -153.794229 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -27.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -310.107734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.107734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.107734 (E_RNA) where: Base-Base interactions energy: -177.748 where: short stacking energy: -96.899 Base-Backbone interact. energy: 0.010 local terms energy: -132.370338 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -9.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -283.052940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.052940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.052940 (E_RNA) where: Base-Base interactions energy: -152.575 where: short stacking energy: -87.824 Base-Backbone interact. energy: -0.474 local terms energy: -130.004165 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -14.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -290.828785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.828785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.828785 (E_RNA) where: Base-Base interactions energy: -158.157 where: short stacking energy: -88.523 Base-Backbone interact. energy: 0.033 local terms energy: -132.705403 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -8.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -187.480467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.480467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.480467 (E_RNA) where: Base-Base interactions energy: -71.571 where: short stacking energy: -65.422 Base-Backbone interact. energy: -1.261 local terms energy: -114.648486 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -692.624740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.624740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.624740 (E_RNA) where: Base-Base interactions energy: -472.212 where: short stacking energy: -215.437 Base-Backbone interact. energy: -0.795 local terms energy: -219.617782 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -66.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -656.170967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.170967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.170967 (E_RNA) where: Base-Base interactions energy: -444.584 where: short stacking energy: -192.769 Base-Backbone interact. energy: -1.988 local terms energy: -209.599026 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -56.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -582.657584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.657584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.657584 (E_RNA) where: Base-Base interactions energy: -391.875 where: short stacking energy: -171.596 Base-Backbone interact. energy: -1.152 local terms energy: -189.631029 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -578.430804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.430804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.430804 (E_RNA) where: Base-Base interactions energy: -383.389 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.700 local terms energy: -194.341194 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -547.096065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.096065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.096065 (E_RNA) where: Base-Base interactions energy: -366.137 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.648 local terms energy: -180.311259 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -483.402759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.402759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.402759 (E_RNA) where: Base-Base interactions energy: -322.348 where: short stacking energy: -141.845 Base-Backbone interact. energy: -0.249 local terms energy: -160.805801 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -296.494581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.494581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.494581 (E_RNA) where: Base-Base interactions energy: -156.431 where: short stacking energy: -91.485 Base-Backbone interact. energy: -0.080 local terms energy: -139.982895 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -288.945905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.945905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.945905 (E_RNA) where: Base-Base interactions energy: -166.059 where: short stacking energy: -101.477 Base-Backbone interact. energy: -0.225 local terms energy: -122.661663 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -15.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -266.001105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.001105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.001105 (E_RNA) where: Base-Base interactions energy: -150.462 where: short stacking energy: -78.792 Base-Backbone interact. energy: 2.569 local terms energy: -118.108329 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -172.329649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.329649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.329649 (E_RNA) where: Base-Base interactions energy: -75.175 where: short stacking energy: -67.872 Base-Backbone interact. energy: 0.533 local terms energy: -97.687475 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: 4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -702.535899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.535899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.535899 (E_RNA) where: Base-Base interactions energy: -471.540 where: short stacking energy: -218.739 Base-Backbone interact. energy: -0.790 local terms energy: -230.205818 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -67.111 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: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -643.351619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.351619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.351619 (E_RNA) where: Base-Base interactions energy: -429.716 where: short stacking energy: -191.358 Base-Backbone interact. energy: -1.269 local terms energy: -212.366631 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -58.625 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: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -616.682026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.682026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.682026 (E_RNA) where: Base-Base interactions energy: -426.040 where: short stacking energy: -189.444 Base-Backbone interact. energy: 1.789 local terms energy: -192.430555 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -56.039 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: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -535.389400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.389400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.389400 (E_RNA) where: Base-Base interactions energy: -369.216 where: short stacking energy: -146.127 Base-Backbone interact. energy: 0.067 local terms energy: -166.240070 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -541.552496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.552496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.552496 (E_RNA) where: Base-Base interactions energy: -351.877 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.440 local terms energy: -189.234901 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -491.738816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.738816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.738816 (E_RNA) where: Base-Base interactions energy: -331.544 where: short stacking energy: -138.016 Base-Backbone interact. energy: -0.402 local terms energy: -159.792164 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -299.695787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.695787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.695787 (E_RNA) where: Base-Base interactions energy: -160.387 where: short stacking energy: -90.394 Base-Backbone interact. energy: -0.359 local terms energy: -138.950062 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -268.885141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.885141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.885141 (E_RNA) where: Base-Base interactions energy: -142.965 where: short stacking energy: -90.090 Base-Backbone interact. energy: -0.609 local terms energy: -125.311267 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -17.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -306.818171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.818171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.818171 (E_RNA) where: Base-Base interactions energy: -180.715 where: short stacking energy: -92.088 Base-Backbone interact. energy: -1.028 local terms energy: -125.075139 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -188.411098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.411098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.411098 (E_RNA) where: Base-Base interactions energy: -70.279 where: short stacking energy: -54.575 Base-Backbone interact. energy: -0.804 local terms energy: -117.328282 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: 6.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -695.063350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.063350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.063350 (E_RNA) where: Base-Base interactions energy: -482.663 where: short stacking energy: -218.979 Base-Backbone interact. energy: -0.679 local terms energy: -211.721952 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -65.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -641.158249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.158249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.158249 (E_RNA) where: Base-Base interactions energy: -423.423 where: short stacking energy: -189.075 Base-Backbone interact. energy: 0.626 local terms energy: -218.360878 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -60.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -626.712219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.712219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.712219 (E_RNA) where: Base-Base interactions energy: -408.233 where: short stacking energy: -180.387 Base-Backbone interact. energy: -0.743 local terms energy: -217.735844 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -55.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -538.943555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.943555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.943555 (E_RNA) where: Base-Base interactions energy: -356.770 where: short stacking energy: -153.666 Base-Backbone interact. energy: -1.480 local terms energy: -180.694060 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -572.976383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.976383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.976383 (E_RNA) where: Base-Base interactions energy: -386.394 where: short stacking energy: -181.985 Base-Backbone interact. energy: -0.849 local terms energy: -185.734072 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -496.547771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.547771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.547771 (E_RNA) where: Base-Base interactions energy: -331.445 where: short stacking energy: -130.243 Base-Backbone interact. energy: 0.458 local terms energy: -165.560399 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -296.731560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.731560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.731560 (E_RNA) where: Base-Base interactions energy: -156.101 where: short stacking energy: -95.033 Base-Backbone interact. energy: 1.383 local terms energy: -142.014093 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -16.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -301.795785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.795785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.795785 (E_RNA) where: Base-Base interactions energy: -158.107 where: short stacking energy: -91.788 Base-Backbone interact. energy: -0.566 local terms energy: -143.123238 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -258.047455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.047455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.047455 (E_RNA) where: Base-Base interactions energy: -132.628 where: short stacking energy: -78.774 Base-Backbone interact. energy: -1.675 local terms energy: -123.744203 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -7.329 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: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -182.111113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.111113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.111113 (E_RNA) where: Base-Base interactions energy: -48.981 where: short stacking energy: -46.247 Base-Backbone interact. energy: -0.618 local terms energy: -132.511937 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: 1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -688.215234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.215234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.215234 (E_RNA) where: Base-Base interactions energy: -461.832 where: short stacking energy: -219.383 Base-Backbone interact. energy: -2.383 local terms energy: -224.000352 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -67.967 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: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -633.776646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.776646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.776646 (E_RNA) where: Base-Base interactions energy: -432.758 where: short stacking energy: -200.590 Base-Backbone interact. energy: -0.561 local terms energy: -200.457464 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -60.336 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: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -626.140321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.140321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.140321 (E_RNA) where: Base-Base interactions energy: -428.064 where: short stacking energy: -188.983 Base-Backbone interact. energy: 1.241 local terms energy: -199.317867 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -52.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -537.442326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.442326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.442326 (E_RNA) where: Base-Base interactions energy: -354.725 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.960 local terms energy: -181.757720 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -42.942 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: 88 Temperature: 1.100000 Total energy: -571.953102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.953102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.953102 (E_RNA) where: Base-Base interactions energy: -386.366 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.075 local terms energy: -185.512569 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -508.217513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.217513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.217513 (E_RNA) where: Base-Base interactions energy: -337.037 where: short stacking energy: -130.167 Base-Backbone interact. energy: -2.139 local terms energy: -169.040870 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -313.168692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.168692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.168692 (E_RNA) where: Base-Base interactions energy: -165.008 where: short stacking energy: -84.634 Base-Backbone interact. energy: 1.806 local terms energy: -149.966698 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -276.561346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.561346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.561346 (E_RNA) where: Base-Base interactions energy: -133.947 where: short stacking energy: -91.664 Base-Backbone interact. energy: -0.405 local terms energy: -142.209697 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -16.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -191.943319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.943319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.943319 (E_RNA) where: Base-Base interactions energy: -67.238 where: short stacking energy: -64.430 Base-Backbone interact. energy: 0.829 local terms energy: -125.534044 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -11.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -196.101210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.101210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.101210 (E_RNA) where: Base-Base interactions energy: -90.904 where: short stacking energy: -50.842 Base-Backbone interact. energy: -1.174 local terms energy: -104.022602 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -14.210 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: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -688.189854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.189854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.189854 (E_RNA) where: Base-Base interactions energy: -462.358 where: short stacking energy: -203.627 Base-Backbone interact. energy: -0.651 local terms energy: -225.181352 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -64.145 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: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -627.020393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.020393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.020393 (E_RNA) where: Base-Base interactions energy: -427.171 where: short stacking energy: -202.530 Base-Backbone interact. energy: 0.310 local terms energy: -200.159698 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -56.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -597.459506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.459506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.459506 (E_RNA) where: Base-Base interactions energy: -412.839 where: short stacking energy: -176.858 Base-Backbone interact. energy: -0.334 local terms energy: -184.285798 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -48.972 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: 89 Temperature: 1.050000 Total energy: -557.920410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.920410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.920410 (E_RNA) where: Base-Base interactions energy: -383.897 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.738 local terms energy: -173.285466 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -538.548583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.548583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.548583 (E_RNA) where: Base-Base interactions energy: -378.406 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.735 local terms energy: -159.407589 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -489.210548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.210548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.210548 (E_RNA) where: Base-Base interactions energy: -329.244 where: short stacking energy: -137.166 Base-Backbone interact. energy: -0.157 local terms energy: -159.809578 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -310.587115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.587115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.587115 (E_RNA) where: Base-Base interactions energy: -163.374 where: short stacking energy: -96.838 Base-Backbone interact. energy: -0.564 local terms energy: -146.649506 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -258.182199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.182199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.182199 (E_RNA) where: Base-Base interactions energy: -126.353 where: short stacking energy: -73.683 Base-Backbone interact. energy: 0.138 local terms energy: -131.967819 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -10.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -210.871608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.871608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.871608 (E_RNA) where: Base-Base interactions energy: -105.906 where: short stacking energy: -72.340 Base-Backbone interact. energy: -1.574 local terms energy: -103.391934 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: 4.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -182.044478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.044478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.044478 (E_RNA) where: Base-Base interactions energy: -80.165 where: short stacking energy: -71.642 Base-Backbone interact. energy: -0.615 local terms energy: -101.264267 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -18.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -692.207950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.207950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.207950 (E_RNA) where: Base-Base interactions energy: -474.238 where: short stacking energy: -206.397 Base-Backbone interact. energy: -1.997 local terms energy: -215.972676 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -65.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -628.453147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.453147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.453147 (E_RNA) where: Base-Base interactions energy: -420.683 where: short stacking energy: -188.075 Base-Backbone interact. energy: 0.257 local terms energy: -208.027542 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -56.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -626.044095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.044095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.044095 (E_RNA) where: Base-Base interactions energy: -418.108 where: short stacking energy: -184.202 Base-Backbone interact. energy: -0.986 local terms energy: -206.950342 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -571.618612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.618612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.618612 (E_RNA) where: Base-Base interactions energy: -368.031 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.140 local terms energy: -203.447588 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -487.711667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.711667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.711667 (E_RNA) where: Base-Base interactions energy: -320.420 where: short stacking energy: -133.873 Base-Backbone interact. energy: -0.551 local terms energy: -166.741071 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -514.257298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.257298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.257298 (E_RNA) where: Base-Base interactions energy: -342.702 where: short stacking energy: -148.293 Base-Backbone interact. energy: -0.985 local terms energy: -170.570622 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -42.651 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: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -320.624671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.624671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.624671 (E_RNA) where: Base-Base interactions energy: -167.754 where: short stacking energy: -99.254 Base-Backbone interact. energy: -0.670 local terms energy: -152.199953 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -23.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -250.861712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.861712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.861712 (E_RNA) where: Base-Base interactions energy: -131.777 where: short stacking energy: -75.559 Base-Backbone interact. energy: 0.471 local terms energy: -119.555354 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -10.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -194.318572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.318572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.318572 (E_RNA) where: Base-Base interactions energy: -70.485 where: short stacking energy: -61.341 Base-Backbone interact. energy: 1.749 local terms energy: -125.582975 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -6.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -165.438738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.438738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.438738 (E_RNA) where: Base-Base interactions energy: -55.431 where: short stacking energy: -53.381 Base-Backbone interact. energy: -0.662 local terms energy: -109.346346 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -689.407237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.407237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.407237 (E_RNA) where: Base-Base interactions energy: -474.724 where: short stacking energy: -211.853 Base-Backbone interact. energy: -1.621 local terms energy: -213.062853 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -64.454 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: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -611.791780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.791780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.791780 (E_RNA) where: Base-Base interactions energy: -404.679 where: short stacking energy: -191.098 Base-Backbone interact. energy: -1.536 local terms energy: -205.576874 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -617.937018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.937018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.937018 (E_RNA) where: Base-Base interactions energy: -412.613 where: short stacking energy: -172.547 Base-Backbone interact. energy: -1.340 local terms energy: -203.983987 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -56.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -584.180527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.180527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.180527 (E_RNA) where: Base-Base interactions energy: -394.452 where: short stacking energy: -186.412 Base-Backbone interact. energy: -0.328 local terms energy: -189.401094 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -54.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -509.357356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.357356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.357356 (E_RNA) where: Base-Base interactions energy: -351.384 where: short stacking energy: -146.661 Base-Backbone interact. energy: -0.793 local terms energy: -157.180335 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -515.233866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.233866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.233866 (E_RNA) where: Base-Base interactions energy: -359.519 where: short stacking energy: -132.012 Base-Backbone interact. energy: -1.149 local terms energy: -154.565838 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -30.366 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: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -309.710801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.710801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.710801 (E_RNA) where: Base-Base interactions energy: -164.955 where: short stacking energy: -108.632 Base-Backbone interact. energy: -0.788 local terms energy: -143.967626 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -273.409654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.409654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.409654 (E_RNA) where: Base-Base interactions energy: -141.526 where: short stacking energy: -72.006 Base-Backbone interact. energy: -1.128 local terms energy: -130.755375 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -4.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -197.978239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.978239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.978239 (E_RNA) where: Base-Base interactions energy: -71.606 where: short stacking energy: -70.214 Base-Backbone interact. energy: -0.148 local terms energy: -126.224218 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -2.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -174.468914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.468914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.468914 (E_RNA) where: Base-Base interactions energy: -76.243 where: short stacking energy: -65.360 Base-Backbone interact. energy: -1.171 local terms energy: -97.054976 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -4.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -710.666624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.666624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.666624 (E_RNA) where: Base-Base interactions energy: -481.345 where: short stacking energy: -219.338 Base-Backbone interact. energy: -0.483 local terms energy: -228.838612 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -69.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -648.624522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.624522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.624522 (E_RNA) where: Base-Base interactions energy: -441.203 where: short stacking energy: -196.425 Base-Backbone interact. energy: -0.604 local terms energy: -206.817467 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -61.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -600.069170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.069170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.069170 (E_RNA) where: Base-Base interactions energy: -406.839 where: short stacking energy: -189.891 Base-Backbone interact. energy: -0.498 local terms energy: -192.732097 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -588.760354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.760354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.760354 (E_RNA) where: Base-Base interactions energy: -395.858 where: short stacking energy: -173.261 Base-Backbone interact. energy: -0.463 local terms energy: -192.439199 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -54.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -531.789642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.789642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.789642 (E_RNA) where: Base-Base interactions energy: -352.147 where: short stacking energy: -138.670 Base-Backbone interact. energy: 0.626 local terms energy: -180.269268 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -495.168696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.168696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.168696 (E_RNA) where: Base-Base interactions energy: -340.149 where: short stacking energy: -132.991 Base-Backbone interact. energy: -0.897 local terms energy: -154.122664 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -29.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -330.970604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.970604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.970604 (E_RNA) where: Base-Base interactions energy: -200.918 where: short stacking energy: -94.612 Base-Backbone interact. energy: 0.713 local terms energy: -130.766101 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -13.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -283.043040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.043040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.043040 (E_RNA) where: Base-Base interactions energy: -152.507 where: short stacking energy: -86.262 Base-Backbone interact. energy: 0.410 local terms energy: -130.946419 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -14.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -195.326241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.326241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.326241 (E_RNA) where: Base-Base interactions energy: -73.026 where: short stacking energy: -56.993 Base-Backbone interact. energy: -1.117 local terms energy: -121.183688 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -15.522 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: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -173.828814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.828814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.828814 (E_RNA) where: Base-Base interactions energy: -58.193 where: short stacking energy: -56.579 Base-Backbone interact. energy: -0.797 local terms energy: -114.838866 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: 3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -701.066726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.066726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.066726 (E_RNA) where: Base-Base interactions energy: -475.912 where: short stacking energy: -220.340 Base-Backbone interact. energy: -1.792 local terms energy: -223.362754 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -66.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -639.642417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.642417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.642417 (E_RNA) where: Base-Base interactions energy: -437.121 where: short stacking energy: -195.797 Base-Backbone interact. energy: -0.878 local terms energy: -201.643529 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -57.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -593.693501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.693501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.693501 (E_RNA) where: Base-Base interactions energy: -402.957 where: short stacking energy: -194.214 Base-Backbone interact. energy: 0.912 local terms energy: -191.648640 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -54.513 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: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -548.421688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.421688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.421688 (E_RNA) where: Base-Base interactions energy: -368.506 where: short stacking energy: -155.496 Base-Backbone interact. energy: -1.360 local terms energy: -178.556113 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -571.072733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.072733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.072733 (E_RNA) where: Base-Base interactions energy: -383.604 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.506 local terms energy: -186.962240 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -513.794119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.794119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.794119 (E_RNA) where: Base-Base interactions energy: -353.496 where: short stacking energy: -144.614 Base-Backbone interact. energy: -0.507 local terms energy: -159.791205 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -33.416 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: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -334.907015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.907015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.907015 (E_RNA) where: Base-Base interactions energy: -219.724 where: short stacking energy: -102.196 Base-Backbone interact. energy: -0.344 local terms energy: -114.839078 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -5.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -292.881981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.881981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.881981 (E_RNA) where: Base-Base interactions energy: -159.865 where: short stacking energy: -88.031 Base-Backbone interact. energy: -0.760 local terms energy: -132.257657 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -22.559 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: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -182.075186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.075186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.075186 (E_RNA) where: Base-Base interactions energy: -71.774 where: short stacking energy: -65.595 Base-Backbone interact. energy: 0.076 local terms energy: -110.377139 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: 2.802 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: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -177.030888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.030888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.030888 (E_RNA) where: Base-Base interactions energy: -63.984 where: short stacking energy: -46.944 Base-Backbone interact. energy: -0.839 local terms energy: -112.207321 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -9.832 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: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -691.072478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.072478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.072478 (E_RNA) where: Base-Base interactions energy: -464.437 where: short stacking energy: -217.399 Base-Backbone interact. energy: -1.258 local terms energy: -225.377574 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -68.862 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: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -638.017884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.017884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.017884 (E_RNA) where: Base-Base interactions energy: -428.482 where: short stacking energy: -197.139 Base-Backbone interact. energy: 1.117 local terms energy: -210.653521 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -60.029 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: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -597.753303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.753303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.753303 (E_RNA) where: Base-Base interactions energy: -394.765 where: short stacking energy: -191.014 Base-Backbone interact. energy: -0.123 local terms energy: -202.865435 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -48.800 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: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -548.777746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.777746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.777746 (E_RNA) where: Base-Base interactions energy: -374.492 where: short stacking energy: -157.477 Base-Backbone interact. energy: 1.430 local terms energy: -175.715432 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -565.231739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.231739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.231739 (E_RNA) where: Base-Base interactions energy: -367.586 where: short stacking energy: -169.854 Base-Backbone interact. energy: -1.545 local terms energy: -196.100129 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -534.726161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.726161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.726161 (E_RNA) where: Base-Base interactions energy: -372.625 where: short stacking energy: -151.913 Base-Backbone interact. energy: 0.797 local terms energy: -162.897653 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -30.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -360.786246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.786246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.786246 (E_RNA) where: Base-Base interactions energy: -203.161 where: short stacking energy: -104.673 Base-Backbone interact. energy: -0.844 local terms energy: -156.781079 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -314.848218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.848218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.848218 (E_RNA) where: Base-Base interactions energy: -184.425 where: short stacking energy: -101.300 Base-Backbone interact. energy: -0.143 local terms energy: -130.280161 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -18.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -193.067686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.067686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.067686 (E_RNA) where: Base-Base interactions energy: -88.661 where: short stacking energy: -60.681 Base-Backbone interact. energy: -0.636 local terms energy: -103.770721 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -2.581 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: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -164.793440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.793440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.793440 (E_RNA) where: Base-Base interactions energy: -58.818 where: short stacking energy: -49.092 Base-Backbone interact. energy: -1.530 local terms energy: -104.445213 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -1.021 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: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -701.652632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.652632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.652632 (E_RNA) where: Base-Base interactions energy: -490.131 where: short stacking energy: -228.184 Base-Backbone interact. energy: -1.628 local terms energy: -209.893353 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -66.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -626.037032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.037032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.037032 (E_RNA) where: Base-Base interactions energy: -401.878 where: short stacking energy: -186.072 Base-Backbone interact. energy: -0.093 local terms energy: -224.066644 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -59.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -622.453301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.453301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.453301 (E_RNA) where: Base-Base interactions energy: -409.605 where: short stacking energy: -180.685 Base-Backbone interact. energy: -0.918 local terms energy: -211.930073 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -55.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -566.086807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.086807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.086807 (E_RNA) where: Base-Base interactions energy: -385.914 where: short stacking energy: -184.393 Base-Backbone interact. energy: -0.788 local terms energy: -179.385133 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -532.894145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.894145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.894145 (E_RNA) where: Base-Base interactions energy: -357.764 where: short stacking energy: -155.557 Base-Backbone interact. energy: 0.496 local terms energy: -175.626129 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -519.258018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.258018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.258018 (E_RNA) where: Base-Base interactions energy: -365.344 where: short stacking energy: -145.763 Base-Backbone interact. energy: 0.649 local terms energy: -154.562599 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -350.983238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.983238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.983238 (E_RNA) where: Base-Base interactions energy: -204.176 where: short stacking energy: -95.415 Base-Backbone interact. energy: -0.523 local terms energy: -146.283358 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -291.130976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.130976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.130976 (E_RNA) where: Base-Base interactions energy: -160.258 where: short stacking energy: -70.681 Base-Backbone interact. energy: -0.330 local terms energy: -130.542951 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -15.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -194.012854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.012854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.012854 (E_RNA) where: Base-Base interactions energy: -79.542 where: short stacking energy: -62.768 Base-Backbone interact. energy: 0.882 local terms energy: -115.352705 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: 0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -183.925165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.925165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.925165 (E_RNA) where: Base-Base interactions energy: -72.362 where: short stacking energy: -68.778 Base-Backbone interact. energy: -0.344 local terms energy: -111.219773 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -1.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -682.097060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.097060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.097060 (E_RNA) where: Base-Base interactions energy: -464.152 where: short stacking energy: -205.363 Base-Backbone interact. energy: 0.125 local terms energy: -218.070982 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -30.767 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: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -613.753061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.753061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.753061 (E_RNA) where: Base-Base interactions energy: -406.337 where: short stacking energy: -193.729 Base-Backbone interact. energy: -0.664 local terms energy: -206.751400 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -58.440 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: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -636.010355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.010355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.010355 (E_RNA) where: Base-Base interactions energy: -428.248 where: short stacking energy: -187.326 Base-Backbone interact. energy: 0.585 local terms energy: -208.346524 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -29.501 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: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -565.039070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.039070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.039070 (E_RNA) where: Base-Base interactions energy: -385.827 where: short stacking energy: -157.620 Base-Backbone interact. energy: -1.652 local terms energy: -177.559605 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -37.933 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: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -517.388235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.388235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.388235 (E_RNA) where: Base-Base interactions energy: -341.092 where: short stacking energy: -133.402 Base-Backbone interact. energy: -1.692 local terms energy: -174.604568 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -34.470 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: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -508.272147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.272147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.272147 (E_RNA) where: Base-Base interactions energy: -334.976 where: short stacking energy: -150.402 Base-Backbone interact. energy: -0.739 local terms energy: -172.557023 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -364.172244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.172244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.172244 (E_RNA) where: Base-Base interactions energy: -212.881 where: short stacking energy: -104.629 Base-Backbone interact. energy: -0.184 local terms energy: -151.107456 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -285.581997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.581997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.581997 (E_RNA) where: Base-Base interactions energy: -149.108 where: short stacking energy: -84.063 Base-Backbone interact. energy: -0.496 local terms energy: -135.978059 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -14.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -182.986003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.986003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.986003 (E_RNA) where: Base-Base interactions energy: -63.581 where: short stacking energy: -54.934 Base-Backbone interact. energy: -0.419 local terms energy: -118.985787 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -3.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -179.764747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.764747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.764747 (E_RNA) where: Base-Base interactions energy: -54.514 where: short stacking energy: -50.369 Base-Backbone interact. energy: -1.582 local terms energy: -123.668760 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -682.731596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.731596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.731596 (E_RNA) where: Base-Base interactions energy: -459.736 where: short stacking energy: -212.709 Base-Backbone interact. energy: -2.058 local terms energy: -220.937916 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -64.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -624.202639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.202639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.202639 (E_RNA) where: Base-Base interactions energy: -419.624 where: short stacking energy: -177.916 Base-Backbone interact. energy: -1.935 local terms energy: -202.643668 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -581.215018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.215018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.215018 (E_RNA) where: Base-Base interactions energy: -389.901 where: short stacking energy: -174.900 Base-Backbone interact. energy: -0.394 local terms energy: -190.920035 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -49.065 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: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -545.662778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.662778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.662778 (E_RNA) where: Base-Base interactions energy: -377.981 where: short stacking energy: -151.791 Base-Backbone interact. energy: -1.584 local terms energy: -166.097311 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -511.698765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.698765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.698765 (E_RNA) where: Base-Base interactions energy: -335.843 where: short stacking energy: -143.287 Base-Backbone interact. energy: -0.503 local terms energy: -175.352720 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -508.728866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.728866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.728866 (E_RNA) where: Base-Base interactions energy: -339.689 where: short stacking energy: -146.215 Base-Backbone interact. energy: -0.967 local terms energy: -168.072990 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -36.514 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: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -367.823905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.823905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.823905 (E_RNA) where: Base-Base interactions energy: -230.952 where: short stacking energy: -106.312 Base-Backbone interact. energy: -0.495 local terms energy: -136.377262 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -17.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -255.601438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.601438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.601438 (E_RNA) where: Base-Base interactions energy: -132.699 where: short stacking energy: -89.729 Base-Backbone interact. energy: -0.133 local terms energy: -122.769447 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -15.196 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: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -313.757600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.757600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.757600 (E_RNA) where: Base-Base interactions energy: -169.139 where: short stacking energy: -95.119 Base-Backbone interact. energy: -0.591 local terms energy: -144.027629 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -181.411184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.411184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.411184 (E_RNA) where: Base-Base interactions energy: -64.343 where: short stacking energy: -54.845 Base-Backbone interact. energy: -0.647 local terms energy: -116.421291 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: 0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -681.142371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.142371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.142371 (E_RNA) where: Base-Base interactions energy: -455.621 where: short stacking energy: -211.907 Base-Backbone interact. energy: -0.512 local terms energy: -225.009564 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -64.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -628.841300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.841300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.841300 (E_RNA) where: Base-Base interactions energy: -426.452 where: short stacking energy: -196.203 Base-Backbone interact. energy: -0.441 local terms energy: -201.947402 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -56.460 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: 98 Temperature: 1.000000 Total energy: -584.947524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.947524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.947524 (E_RNA) where: Base-Base interactions energy: -388.402 where: short stacking energy: -192.385 Base-Backbone interact. energy: -1.469 local terms energy: -195.076550 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -54.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -588.465120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.465120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.465120 (E_RNA) where: Base-Base interactions energy: -404.333 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.162 local terms energy: -183.969230 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -548.220908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.220908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.220908 (E_RNA) where: Base-Base interactions energy: -379.979 where: short stacking energy: -159.122 Base-Backbone interact. energy: -1.066 local terms energy: -167.175866 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -44.211 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: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -497.645556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.645556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.645556 (E_RNA) where: Base-Base interactions energy: -323.019 where: short stacking energy: -154.741 Base-Backbone interact. energy: -0.999 local terms energy: -173.627623 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -363.122116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.122116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.122116 (E_RNA) where: Base-Base interactions energy: -224.877 where: short stacking energy: -113.890 Base-Backbone interact. energy: -0.609 local terms energy: -137.635680 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -16.845 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: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -252.538256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.538256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.538256 (E_RNA) where: Base-Base interactions energy: -125.999 where: short stacking energy: -84.179 Base-Backbone interact. energy: 1.924 local terms energy: -128.464172 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -15.678 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: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -213.884079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.884079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.884079 (E_RNA) where: Base-Base interactions energy: -113.213 where: short stacking energy: -53.513 Base-Backbone interact. energy: -0.511 local terms energy: -100.160243 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: 7.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -175.329640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.329640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.329640 (E_RNA) where: Base-Base interactions energy: -72.126 where: short stacking energy: -55.098 Base-Backbone interact. energy: -0.414 local terms energy: -102.789343 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: 9.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -697.342104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.342104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.342104 (E_RNA) where: Base-Base interactions energy: -477.490 where: short stacking energy: -214.446 Base-Backbone interact. energy: -0.885 local terms energy: -218.967267 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -69.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -626.059973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.059973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.059973 (E_RNA) where: Base-Base interactions energy: -421.527 where: short stacking energy: -185.649 Base-Backbone interact. energy: -1.910 local terms energy: -202.623012 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -55.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -593.744236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.744236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.744236 (E_RNA) where: Base-Base interactions energy: -404.328 where: short stacking energy: -175.135 Base-Backbone interact. energy: -0.287 local terms energy: -189.129560 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -571.399281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.399281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.399281 (E_RNA) where: Base-Base interactions energy: -377.685 where: short stacking energy: -158.634 Base-Backbone interact. energy: -0.764 local terms energy: -192.950071 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -45.921 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: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -540.211190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.211190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.211190 (E_RNA) where: Base-Base interactions energy: -373.017 where: short stacking energy: -163.507 Base-Backbone interact. energy: 0.343 local terms energy: -167.537728 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -50.474 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: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -480.441993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.441993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.441993 (E_RNA) where: Base-Base interactions energy: -310.936 where: short stacking energy: -124.513 Base-Backbone interact. energy: -0.054 local terms energy: -169.452329 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -25.318 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: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -361.564608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.564608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.564608 (E_RNA) where: Base-Base interactions energy: -218.502 where: short stacking energy: -107.512 Base-Backbone interact. energy: -1.144 local terms energy: -141.918406 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -18.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -253.041427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.041427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.041427 (E_RNA) where: Base-Base interactions energy: -116.180 where: short stacking energy: -70.707 Base-Backbone interact. energy: 1.519 local terms energy: -138.380071 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -13.793 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: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -238.561976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.561976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.561976 (E_RNA) where: Base-Base interactions energy: -117.669 where: short stacking energy: -76.456 Base-Backbone interact. energy: 0.299 local terms energy: -121.191712 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -4.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -184.792882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.792882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.792882 (E_RNA) where: Base-Base interactions energy: -53.226 where: short stacking energy: -51.144 Base-Backbone interact. energy: -0.819 local terms energy: -130.747818 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -3.255 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: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -698.548576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.548576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.548576 (E_RNA) where: Base-Base interactions energy: -481.028 where: short stacking energy: -217.926 Base-Backbone interact. energy: -1.196 local terms energy: -216.324868 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -68.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -636.460091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.460091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.460091 (E_RNA) where: Base-Base interactions energy: -423.135 where: short stacking energy: -188.214 Base-Backbone interact. energy: -0.149 local terms energy: -213.176016 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -60.015 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: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -575.885360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.885360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.885360 (E_RNA) where: Base-Base interactions energy: -383.518 where: short stacking energy: -175.630 Base-Backbone interact. energy: -0.368 local terms energy: -191.999559 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -567.345601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.345601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.345601 (E_RNA) where: Base-Base interactions energy: -384.017 where: short stacking energy: -161.280 Base-Backbone interact. energy: -1.983 local terms energy: -181.346047 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.074 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: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -561.522892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.522892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.522892 (E_RNA) where: Base-Base interactions energy: -380.426 where: short stacking energy: -156.556 Base-Backbone interact. energy: 2.376 local terms energy: -183.473136 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -498.666636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.666636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.666636 (E_RNA) where: Base-Base interactions energy: -333.131 where: short stacking energy: -132.701 Base-Backbone interact. energy: -2.185 local terms energy: -163.351008 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -350.311982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.311982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.311982 (E_RNA) where: Base-Base interactions energy: -226.881 where: short stacking energy: -108.267 Base-Backbone interact. energy: -0.399 local terms energy: -123.031895 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -13.375 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: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -260.672520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.672520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.672520 (E_RNA) where: Base-Base interactions energy: -116.219 where: short stacking energy: -83.732 Base-Backbone interact. energy: -0.174 local terms energy: -144.279086 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -193.451960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.451960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.451960 (E_RNA) where: Base-Base interactions energy: -87.540 where: short stacking energy: -64.128 Base-Backbone interact. energy: -0.504 local terms energy: -105.407631 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -4.466 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: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -166.930797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.930797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.930797 (E_RNA) where: Base-Base interactions energy: -58.779 where: short stacking energy: -50.163 Base-Backbone interact. energy: -0.242 local terms energy: -107.909829 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -7.533 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: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -693.337024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.337024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.337024 (E_RNA) where: Base-Base interactions energy: -467.123 where: short stacking energy: -215.853 Base-Backbone interact. energy: -0.560 local terms energy: -225.653887 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -66.262 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: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -636.359208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.359208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.359208 (E_RNA) where: Base-Base interactions energy: -423.908 where: short stacking energy: -199.213 Base-Backbone interact. energy: -0.425 local terms energy: -212.026349 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -58.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -582.219794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.219794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.219794 (E_RNA) where: Base-Base interactions energy: -390.027 where: short stacking energy: -175.429 Base-Backbone interact. energy: -0.653 local terms energy: -191.539359 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -45.295 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: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -549.781661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.781661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.781661 (E_RNA) where: Base-Base interactions energy: -371.554 where: short stacking energy: -153.068 Base-Backbone interact. energy: -0.347 local terms energy: -177.880679 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -41.430 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: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -535.359991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.359991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.359991 (E_RNA) where: Base-Base interactions energy: -369.654 where: short stacking energy: -154.652 Base-Backbone interact. energy: -1.214 local terms energy: -164.492298 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -38.213 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: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -492.634711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.634711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.634711 (E_RNA) where: Base-Base interactions energy: -321.215 where: short stacking energy: -135.181 Base-Backbone interact. energy: -1.842 local terms energy: -169.577684 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -28.529 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: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -349.583021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.583021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.583021 (E_RNA) where: Base-Base interactions energy: -194.408 where: short stacking energy: -101.836 Base-Backbone interact. energy: -1.686 local terms energy: -153.488815 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -299.439776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.439776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.439776 (E_RNA) where: Base-Base interactions energy: -161.430 where: short stacking energy: -85.133 Base-Backbone interact. energy: 0.393 local terms energy: -138.402572 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -25.151 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: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -186.882893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.882893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.882893 (E_RNA) where: Base-Base interactions energy: -66.735 where: short stacking energy: -63.284 Base-Backbone interact. energy: 1.215 local terms energy: -121.362500 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -1.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -179.617459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.617459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.617459 (E_RNA) where: Base-Base interactions energy: -68.503 where: short stacking energy: -60.526 Base-Backbone interact. energy: -1.385 local terms energy: -109.730111 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -7.021 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: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -690.225103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.225103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.225103 (E_RNA) where: Base-Base interactions energy: -471.891 where: short stacking energy: -216.181 Base-Backbone interact. energy: 0.541 local terms energy: -218.874469 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -33.130 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: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -631.173268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.173268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.173268 (E_RNA) where: Base-Base interactions energy: -421.365 where: short stacking energy: -196.105 Base-Backbone interact. energy: -0.815 local terms energy: -208.992940 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -58.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -581.218407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.218407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.218407 (E_RNA) where: Base-Base interactions energy: -387.297 where: short stacking energy: -176.619 Base-Backbone interact. energy: -0.375 local terms energy: -193.546024 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -26.324 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: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -570.238961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.238961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.238961 (E_RNA) where: Base-Base interactions energy: -393.980 where: short stacking energy: -157.135 Base-Backbone interact. energy: -1.357 local terms energy: -174.901690 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -544.701172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.701172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.701172 (E_RNA) where: Base-Base interactions energy: -375.490 where: short stacking energy: -159.721 Base-Backbone interact. energy: -2.114 local terms energy: -167.096990 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -510.674486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.674486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.674486 (E_RNA) where: Base-Base interactions energy: -360.974 where: short stacking energy: -145.579 Base-Backbone interact. energy: 0.405 local terms energy: -150.105501 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -16.978 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: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -404.789221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.789221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.789221 (E_RNA) where: Base-Base interactions energy: -253.401 where: short stacking energy: -120.825 Base-Backbone interact. energy: -0.609 local terms energy: -150.779333 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -300.039854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.039854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.039854 (E_RNA) where: Base-Base interactions energy: -166.727 where: short stacking energy: -89.124 Base-Backbone interact. energy: -1.332 local terms energy: -131.980914 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -21.837 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: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -191.378383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.378383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.378383 (E_RNA) where: Base-Base interactions energy: -84.545 where: short stacking energy: -52.221 Base-Backbone interact. energy: 0.218 local terms energy: -107.051611 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: 1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -185.376674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.376674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.376674 (E_RNA) where: Base-Base interactions energy: -66.022 where: short stacking energy: -52.582 Base-Backbone interact. energy: -1.002 local terms energy: -118.352592 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: 4.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -697.305812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.305812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.305812 (E_RNA) where: Base-Base interactions energy: -472.507 where: short stacking energy: -215.584 Base-Backbone interact. energy: -0.658 local terms energy: -224.141211 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -66.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -602.725011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.725011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.725011 (E_RNA) where: Base-Base interactions energy: -405.613 where: short stacking energy: -200.131 Base-Backbone interact. energy: 1.156 local terms energy: -198.267786 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -53.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -629.902466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.902466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.902466 (E_RNA) where: Base-Base interactions energy: -416.392 where: short stacking energy: -190.691 Base-Backbone interact. energy: -0.110 local terms energy: -213.399951 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -59.088 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: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -579.189370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.189370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.189370 (E_RNA) where: Base-Base interactions energy: -405.178 where: short stacking energy: -156.456 Base-Backbone interact. energy: -1.165 local terms energy: -172.846034 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -33.476 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: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -547.984088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.984088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.984088 (E_RNA) where: Base-Base interactions energy: -367.296 where: short stacking energy: -162.058 Base-Backbone interact. energy: 0.384 local terms energy: -181.071394 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -509.260612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.260612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.260612 (E_RNA) where: Base-Base interactions energy: -357.336 where: short stacking energy: -155.681 Base-Backbone interact. energy: 1.632 local terms energy: -153.557348 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -30.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -419.975092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.975092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.975092 (E_RNA) where: Base-Base interactions energy: -259.203 where: short stacking energy: -113.672 Base-Backbone interact. energy: 2.138 local terms energy: -162.909623 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -276.995882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.995882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.995882 (E_RNA) where: Base-Base interactions energy: -140.121 where: short stacking energy: -82.075 Base-Backbone interact. energy: -1.780 local terms energy: -135.094718 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -6.683 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: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -195.794808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.794808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.794808 (E_RNA) where: Base-Base interactions energy: -80.844 where: short stacking energy: -68.325 Base-Backbone interact. energy: -0.926 local terms energy: -114.024502 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: 1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -170.308974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.308974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.308974 (E_RNA) where: Base-Base interactions energy: -44.992 where: short stacking energy: -40.179 Base-Backbone interact. energy: 0.262 local terms energy: -125.579440 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: 3.352 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: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -683.338922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.338922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.338922 (E_RNA) where: Base-Base interactions energy: -456.155 where: short stacking energy: -200.353 Base-Backbone interact. energy: -0.800 local terms energy: -226.383666 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -63.012 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: 104 Temperature: 0.950000 Total energy: -590.620934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.620934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.620934 (E_RNA) where: Base-Base interactions energy: -400.098 where: short stacking energy: -177.657 Base-Backbone interact. energy: -0.307 local terms energy: -190.215910 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -47.146 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: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -575.802306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.802306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.802306 (E_RNA) where: Base-Base interactions energy: -394.287 where: short stacking energy: -155.498 Base-Backbone interact. energy: -0.718 local terms energy: -180.797583 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -28.209 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: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -607.209898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.209898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.209898 (E_RNA) where: Base-Base interactions energy: -403.838 where: short stacking energy: -172.618 Base-Backbone interact. energy: -0.425 local terms energy: -202.947500 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -62.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -539.022630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.022630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.022630 (E_RNA) where: Base-Base interactions energy: -361.538 where: short stacking energy: -158.221 Base-Backbone interact. energy: 0.024 local terms energy: -177.508998 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -510.619737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.619737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.619737 (E_RNA) where: Base-Base interactions energy: -341.225 where: short stacking energy: -142.203 Base-Backbone interact. energy: -2.451 local terms energy: -166.943155 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -427.330059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.330059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.330059 (E_RNA) where: Base-Base interactions energy: -268.216 where: short stacking energy: -118.219 Base-Backbone interact. energy: -0.742 local terms energy: -158.371896 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -30.416 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: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -268.469558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.469558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.469558 (E_RNA) where: Base-Base interactions energy: -124.921 where: short stacking energy: -74.871 Base-Backbone interact. energy: -0.852 local terms energy: -142.697100 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -15.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -191.256824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.256824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.256824 (E_RNA) where: Base-Base interactions energy: -60.081 where: short stacking energy: -55.834 Base-Backbone interact. energy: -0.537 local terms energy: -130.638979 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -0.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -172.959801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.959801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.959801 (E_RNA) where: Base-Base interactions energy: -60.385 where: short stacking energy: -59.376 Base-Backbone interact. energy: 0.139 local terms energy: -112.713800 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: 0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -690.560385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.560385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.560385 (E_RNA) where: Base-Base interactions energy: -473.830 where: short stacking energy: -215.589 Base-Backbone interact. energy: -0.572 local terms energy: -216.158440 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -30.692 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: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -623.015350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.015350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.015350 (E_RNA) where: Base-Base interactions energy: -415.038 where: short stacking energy: -193.651 Base-Backbone interact. energy: -0.343 local terms energy: -207.634595 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -34.021 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: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -585.050207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.050207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.050207 (E_RNA) where: Base-Base interactions energy: -415.346 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.437 local terms energy: -169.268049 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -609.331456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.331456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.331456 (E_RNA) where: Base-Base interactions energy: -409.072 where: short stacking energy: -194.907 Base-Backbone interact. energy: -0.631 local terms energy: -199.627817 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -58.341 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: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -578.393609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.393609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.393609 (E_RNA) where: Base-Base interactions energy: -403.813 where: short stacking energy: -164.822 Base-Backbone interact. energy: 1.271 local terms energy: -175.851809 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -517.409292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.409292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.409292 (E_RNA) where: Base-Base interactions energy: -344.810 where: short stacking energy: -147.875 Base-Backbone interact. energy: 0.064 local terms energy: -172.663870 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -427.734345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.734345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.734345 (E_RNA) where: Base-Base interactions energy: -289.701 where: short stacking energy: -133.422 Base-Backbone interact. energy: -0.624 local terms energy: -137.409432 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -31.016 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: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -241.164855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.164855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.164855 (E_RNA) where: Base-Base interactions energy: -130.183 where: short stacking energy: -66.740 Base-Backbone interact. energy: 1.092 local terms energy: -112.073316 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: 12.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -192.397878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.397878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.397878 (E_RNA) where: Base-Base interactions energy: -73.973 where: short stacking energy: -68.718 Base-Backbone interact. energy: -0.516 local terms energy: -117.908331 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -3.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -174.440682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.440682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.440682 (E_RNA) where: Base-Base interactions energy: -65.092 where: short stacking energy: -62.520 Base-Backbone interact. energy: 1.725 local terms energy: -111.072876 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: 0.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -701.160218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.160218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.160218 (E_RNA) where: Base-Base interactions energy: -465.708 where: short stacking energy: -216.870 Base-Backbone interact. energy: -0.917 local terms energy: -234.535930 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -67.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -618.484007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.484007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.484007 (E_RNA) where: Base-Base interactions energy: -420.180 where: short stacking energy: -186.387 Base-Backbone interact. energy: -1.592 local terms energy: -196.711790 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -54.524 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: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -644.104498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.104498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.104498 (E_RNA) where: Base-Base interactions energy: -431.022 where: short stacking energy: -189.420 Base-Backbone interact. energy: -0.342 local terms energy: -212.740519 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -65.227 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: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -571.659691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.659691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.659691 (E_RNA) where: Base-Base interactions energy: -393.421 where: short stacking energy: -145.496 Base-Backbone interact. energy: -0.930 local terms energy: -177.308592 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -536.222653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.222653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.222653 (E_RNA) where: Base-Base interactions energy: -349.602 where: short stacking energy: -158.293 Base-Backbone interact. energy: -1.080 local terms energy: -185.541127 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -541.955065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.955065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.955065 (E_RNA) where: Base-Base interactions energy: -365.803 where: short stacking energy: -160.167 Base-Backbone interact. energy: -0.640 local terms energy: -175.512172 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -27.924 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: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -383.260030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.260030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.260030 (E_RNA) where: Base-Base interactions energy: -248.299 where: short stacking energy: -112.191 Base-Backbone interact. energy: 0.249 local terms energy: -135.210435 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -19.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -240.687016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.687016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.687016 (E_RNA) where: Base-Base interactions energy: -115.050 where: short stacking energy: -79.131 Base-Backbone interact. energy: -0.987 local terms energy: -124.650343 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -10.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -184.628092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.628092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.628092 (E_RNA) where: Base-Base interactions energy: -75.291 where: short stacking energy: -38.932 Base-Backbone interact. energy: -0.827 local terms energy: -108.509311 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: 5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -185.381288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.381288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.381288 (E_RNA) where: Base-Base interactions energy: -60.372 where: short stacking energy: -57.813 Base-Backbone interact. energy: -0.416 local terms energy: -124.593557 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -4.657 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: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -700.218337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.218337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.218337 (E_RNA) where: Base-Base interactions energy: -487.038 where: short stacking energy: -218.426 Base-Backbone interact. energy: -1.787 local terms energy: -211.393418 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -67.427 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: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -641.346350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.346350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.346350 (E_RNA) where: Base-Base interactions energy: -430.707 where: short stacking energy: -189.950 Base-Backbone interact. energy: -0.577 local terms energy: -210.062262 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -62.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -605.737332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.737332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.737332 (E_RNA) where: Base-Base interactions energy: -410.561 where: short stacking energy: -188.766 Base-Backbone interact. energy: 4.005 local terms energy: -199.181050 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -55.392 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: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -584.614090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.614090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.614090 (E_RNA) where: Base-Base interactions energy: -403.042 where: short stacking energy: -153.761 Base-Backbone interact. energy: -1.250 local terms energy: -180.322203 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -531.460737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.460737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.460737 (E_RNA) where: Base-Base interactions energy: -367.202 where: short stacking energy: -158.190 Base-Backbone interact. energy: 1.144 local terms energy: -165.402604 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -530.039124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.039124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.039124 (E_RNA) where: Base-Base interactions energy: -358.085 where: short stacking energy: -151.248 Base-Backbone interact. energy: -1.058 local terms energy: -170.895555 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -377.322145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.322145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.322145 (E_RNA) where: Base-Base interactions energy: -238.519 where: short stacking energy: -101.548 Base-Backbone interact. energy: -0.476 local terms energy: -138.326614 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -273.454767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.454767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.454767 (E_RNA) where: Base-Base interactions energy: -152.162 where: short stacking energy: -72.064 Base-Backbone interact. energy: -0.915 local terms energy: -120.378183 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -232.512252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.512252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.512252 (E_RNA) where: Base-Base interactions energy: -111.080 where: short stacking energy: -69.158 Base-Backbone interact. energy: -0.845 local terms energy: -120.587264 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -5.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -163.741691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.741691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.741691 (E_RNA) where: Base-Base interactions energy: -53.413 where: short stacking energy: -51.837 Base-Backbone interact. energy: -0.915 local terms energy: -109.413984 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -0.118 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: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -688.661092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.661092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.661092 (E_RNA) where: Base-Base interactions energy: -468.613 where: short stacking energy: -217.433 Base-Backbone interact. energy: -0.793 local terms energy: -219.255152 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -33.089 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: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -630.648528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.648528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.648528 (E_RNA) where: Base-Base interactions energy: -422.067 where: short stacking energy: -185.959 Base-Backbone interact. energy: -0.410 local terms energy: -208.171670 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -57.403 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: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -564.210179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.210179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.210179 (E_RNA) where: Base-Base interactions energy: -385.839 where: short stacking energy: -141.947 Base-Backbone interact. energy: -0.437 local terms energy: -177.933350 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -579.707814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.707814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.707814 (E_RNA) where: Base-Base interactions energy: -376.401 where: short stacking energy: -177.395 Base-Backbone interact. energy: -0.913 local terms energy: -202.394677 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -48.802 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: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -535.840605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.840605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.840605 (E_RNA) where: Base-Base interactions energy: -351.531 where: short stacking energy: -147.480 Base-Backbone interact. energy: -0.798 local terms energy: -183.511104 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -515.681476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.681476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.681476 (E_RNA) where: Base-Base interactions energy: -367.377 where: short stacking energy: -157.288 Base-Backbone interact. energy: -0.262 local terms energy: -148.043342 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -405.560091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.560091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.560091 (E_RNA) where: Base-Base interactions energy: -257.044 where: short stacking energy: -123.117 Base-Backbone interact. energy: -0.918 local terms energy: -147.597400 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -268.437540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.437540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.437540 (E_RNA) where: Base-Base interactions energy: -148.971 where: short stacking energy: -77.094 Base-Backbone interact. energy: 0.593 local terms energy: -120.059895 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -2.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -190.463981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.463981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.463981 (E_RNA) where: Base-Base interactions energy: -64.057 where: short stacking energy: -50.042 Base-Backbone interact. energy: -0.158 local terms energy: -126.249346 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -9.654 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: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -171.444175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.444175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.444175 (E_RNA) where: Base-Base interactions energy: -47.341 where: short stacking energy: -42.165 Base-Backbone interact. energy: -0.410 local terms energy: -123.693133 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -695.788200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.788200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.788200 (E_RNA) where: Base-Base interactions energy: -478.878 where: short stacking energy: -211.758 Base-Backbone interact. energy: -1.002 local terms energy: -215.908252 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -64.335 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: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -636.700704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.700704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.700704 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -195.813 Base-Backbone interact. energy: 0.267 local terms energy: -205.576239 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -57.017 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: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -569.343600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.343600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.343600 (E_RNA) where: Base-Base interactions energy: -390.152 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.807 local terms energy: -178.384881 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -561.939536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.939536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.939536 (E_RNA) where: Base-Base interactions energy: -367.683 where: short stacking energy: -171.887 Base-Backbone interact. energy: -0.333 local terms energy: -193.923583 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -51.571 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: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -554.111908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.111908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.111908 (E_RNA) where: Base-Base interactions energy: -368.593 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.343 local terms energy: -185.175730 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -502.575341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.575341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.575341 (E_RNA) where: Base-Base interactions energy: -360.840 where: short stacking energy: -147.793 Base-Backbone interact. energy: 0.444 local terms energy: -142.179085 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -26.099 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: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -401.264584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.264584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.264584 (E_RNA) where: Base-Base interactions energy: -252.303 where: short stacking energy: -108.820 Base-Backbone interact. energy: 0.701 local terms energy: -149.662588 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -199.594521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.594521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.594521 (E_RNA) where: Base-Base interactions energy: -84.674 where: short stacking energy: -57.610 Base-Backbone interact. energy: -0.609 local terms energy: -114.311821 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -4.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -257.667594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.667594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.667594 (E_RNA) where: Base-Base interactions energy: -140.025 where: short stacking energy: -81.753 Base-Backbone interact. energy: -2.239 local terms energy: -115.404058 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -1.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -184.979743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.979743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.979743 (E_RNA) where: Base-Base interactions energy: -72.914 where: short stacking energy: -64.968 Base-Backbone interact. energy: 1.478 local terms energy: -113.543544 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -1.547 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: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -697.567062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.567062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.567062 (E_RNA) where: Base-Base interactions energy: -462.614 where: short stacking energy: -214.299 Base-Backbone interact. energy: -2.056 local terms energy: -232.896759 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -69.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -648.598827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.598827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.598827 (E_RNA) where: Base-Base interactions energy: -433.706 where: short stacking energy: -200.389 Base-Backbone interact. energy: -0.688 local terms energy: -214.204747 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -60.995 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: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -600.828061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.828061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.828061 (E_RNA) where: Base-Base interactions energy: -394.583 where: short stacking energy: -190.190 Base-Backbone interact. energy: -0.560 local terms energy: -205.684319 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -55.823 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: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -559.432633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.432633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.432633 (E_RNA) where: Base-Base interactions energy: -369.686 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.256 local terms energy: -189.491185 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -540.121040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.121040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.121040 (E_RNA) where: Base-Base interactions energy: -374.763 where: short stacking energy: -151.600 Base-Backbone interact. energy: -1.104 local terms energy: -164.254852 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -41.203 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: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -493.146811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.146811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.146811 (E_RNA) where: Base-Base interactions energy: -330.658 where: short stacking energy: -125.209 Base-Backbone interact. energy: -0.353 local terms energy: -162.136505 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -29.153 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: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -407.916128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.916128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.916128 (E_RNA) where: Base-Base interactions energy: -260.629 where: short stacking energy: -131.196 Base-Backbone interact. energy: -0.647 local terms energy: -146.639585 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -190.998786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.998786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.998786 (E_RNA) where: Base-Base interactions energy: -69.956 where: short stacking energy: -55.774 Base-Backbone interact. energy: 0.015 local terms energy: -121.057044 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: 4.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -181.327723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.327723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.327723 (E_RNA) where: Base-Base interactions energy: -83.522 where: short stacking energy: -47.722 Base-Backbone interact. energy: -1.035 local terms energy: -96.770496 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -13.332 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: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -245.780147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.780147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.780147 (E_RNA) where: Base-Base interactions energy: -125.531 where: short stacking energy: -57.598 Base-Backbone interact. energy: -0.344 local terms energy: -119.904901 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -12.954 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: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -699.918809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.918809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.918809 (E_RNA) where: Base-Base interactions energy: -479.288 where: short stacking energy: -213.189 Base-Backbone interact. energy: -0.848 local terms energy: -219.782619 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -65.770 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: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -636.087109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.087109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.087109 (E_RNA) where: Base-Base interactions energy: -415.538 where: short stacking energy: -206.958 Base-Backbone interact. energy: -0.693 local terms energy: -219.856857 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -62.801 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: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -601.760888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.760888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.760888 (E_RNA) where: Base-Base interactions energy: -405.710 where: short stacking energy: -196.846 Base-Backbone interact. energy: -1.538 local terms energy: -194.512728 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -558.455682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.455682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.455682 (E_RNA) where: Base-Base interactions energy: -382.270 where: short stacking energy: -157.428 Base-Backbone interact. energy: 0.122 local terms energy: -176.308203 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -549.427628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.427628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.427628 (E_RNA) where: Base-Base interactions energy: -365.247 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.391 local terms energy: -183.790181 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -509.762378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.762378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.762378 (E_RNA) where: Base-Base interactions energy: -342.293 where: short stacking energy: -147.089 Base-Backbone interact. energy: -0.720 local terms energy: -166.749668 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -420.799455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.799455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.799455 (E_RNA) where: Base-Base interactions energy: -272.097 where: short stacking energy: -116.792 Base-Backbone interact. energy: -1.634 local terms energy: -147.067903 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -225.351834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.351834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.351834 (E_RNA) where: Base-Base interactions energy: -121.131 where: short stacking energy: -60.292 Base-Backbone interact. energy: -1.157 local terms energy: -103.063316 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -193.221138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.221138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.221138 (E_RNA) where: Base-Base interactions energy: -91.816 where: short stacking energy: -65.649 Base-Backbone interact. energy: -1.212 local terms energy: -100.193603 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: 2.708 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: 111 Temperature: 1.350000 Total energy: -222.938429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.938429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.938429 (E_RNA) where: Base-Base interactions energy: -118.914 where: short stacking energy: -68.305 Base-Backbone interact. energy: -0.233 local terms energy: -103.791182 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -14.704 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: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -689.282225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.282225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.282225 (E_RNA) where: Base-Base interactions energy: -473.290 where: short stacking energy: -214.450 Base-Backbone interact. energy: -1.490 local terms energy: -214.502279 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -66.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -641.010490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.010490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.010490 (E_RNA) where: Base-Base interactions energy: -425.626 where: short stacking energy: -185.576 Base-Backbone interact. energy: -0.789 local terms energy: -214.595275 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -58.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -601.970582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.970582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.970582 (E_RNA) where: Base-Base interactions energy: -388.570 where: short stacking energy: -185.175 Base-Backbone interact. energy: -0.233 local terms energy: -213.167645 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -29.424 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: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -555.109042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.109042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.109042 (E_RNA) where: Base-Base interactions energy: -393.150 where: short stacking energy: -157.853 Base-Backbone interact. energy: 1.400 local terms energy: -163.358597 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -527.000079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.000079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.000079 (E_RNA) where: Base-Base interactions energy: -345.907 where: short stacking energy: -148.781 Base-Backbone interact. energy: -0.815 local terms energy: -180.278446 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -500.711751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.711751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.711751 (E_RNA) where: Base-Base interactions energy: -333.822 where: short stacking energy: -129.364 Base-Backbone interact. energy: -0.509 local terms energy: -166.380569 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -23.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -415.117822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.117822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.117822 (E_RNA) where: Base-Base interactions energy: -274.756 where: short stacking energy: -134.155 Base-Backbone interact. energy: 1.628 local terms energy: -141.989541 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -202.009262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.009262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.009262 (E_RNA) where: Base-Base interactions energy: -81.163 where: short stacking energy: -61.535 Base-Backbone interact. energy: 1.040 local terms energy: -121.885438 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: 2.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -281.437041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.437041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.437041 (E_RNA) where: Base-Base interactions energy: -166.822 where: short stacking energy: -85.957 Base-Backbone interact. energy: 3.931 local terms energy: -118.546403 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -22.108 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: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -196.600680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.600680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.600680 (E_RNA) where: Base-Base interactions energy: -77.042 where: short stacking energy: -54.726 Base-Backbone interact. energy: 0.628 local terms energy: -120.186381 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -4.159 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: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -700.592008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.592008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.592008 (E_RNA) where: Base-Base interactions energy: -487.054 where: short stacking energy: -222.970 Base-Backbone interact. energy: -0.745 local terms energy: -212.793470 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -68.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -637.900830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.900830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.900830 (E_RNA) where: Base-Base interactions energy: -433.047 where: short stacking energy: -184.181 Base-Backbone interact. energy: -0.431 local terms energy: -204.422508 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -57.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -603.464111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.464111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.464111 (E_RNA) where: Base-Base interactions energy: -407.534 where: short stacking energy: -193.124 Base-Backbone interact. energy: -0.260 local terms energy: -195.670028 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -55.053 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: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -541.664500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.664500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.664500 (E_RNA) where: Base-Base interactions energy: -379.327 where: short stacking energy: -152.337 Base-Backbone interact. energy: 1.014 local terms energy: -163.351977 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -510.472438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.472438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.472438 (E_RNA) where: Base-Base interactions energy: -330.983 where: short stacking energy: -159.942 Base-Backbone interact. energy: -0.330 local terms energy: -179.159531 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -501.539801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.539801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.539801 (E_RNA) where: Base-Base interactions energy: -350.382 where: short stacking energy: -146.139 Base-Backbone interact. energy: 1.695 local terms energy: -152.852237 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -28.326 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: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -425.141637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.141637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.141637 (E_RNA) where: Base-Base interactions energy: -281.477 where: short stacking energy: -125.987 Base-Backbone interact. energy: 2.128 local terms energy: -145.792327 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -194.408792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.408792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.408792 (E_RNA) where: Base-Base interactions energy: -74.826 where: short stacking energy: -43.596 Base-Backbone interact. energy: -0.849 local terms energy: -118.733914 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: 7.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -207.072304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.072304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.072304 (E_RNA) where: Base-Base interactions energy: -97.588 where: short stacking energy: -61.797 Base-Backbone interact. energy: -0.595 local terms energy: -108.890098 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: 4.258 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: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -224.639654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.639654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.639654 (E_RNA) where: Base-Base interactions energy: -114.105 where: short stacking energy: -66.395 Base-Backbone interact. energy: 1.385 local terms energy: -111.919371 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -692.416137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.416137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.416137 (E_RNA) where: Base-Base interactions energy: -462.965 where: short stacking energy: -221.994 Base-Backbone interact. energy: -1.676 local terms energy: -227.774869 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -68.903 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: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -627.145197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.145197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.145197 (E_RNA) where: Base-Base interactions energy: -418.049 where: short stacking energy: -176.202 Base-Backbone interact. energy: -0.547 local terms energy: -208.549454 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -56.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -555.741780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.741780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.741780 (E_RNA) where: Base-Base interactions energy: -379.114 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.769 local terms energy: -175.858170 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -591.908626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.908626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.908626 (E_RNA) where: Base-Base interactions energy: -382.112 where: short stacking energy: -173.931 Base-Backbone interact. energy: -0.991 local terms energy: -208.806160 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -481.128125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.128125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.128125 (E_RNA) where: Base-Base interactions energy: -318.198 where: short stacking energy: -140.418 Base-Backbone interact. energy: 0.949 local terms energy: -163.878495 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -20.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -489.300370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.300370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.300370 (E_RNA) where: Base-Base interactions energy: -330.610 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.411 local terms energy: -158.279716 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -413.139486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.139486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.139486 (E_RNA) where: Base-Base interactions energy: -267.312 where: short stacking energy: -124.340 Base-Backbone interact. energy: 1.857 local terms energy: -147.684317 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -28.894 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: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -194.422878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.422878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.422878 (E_RNA) where: Base-Base interactions energy: -72.677 where: short stacking energy: -58.404 Base-Backbone interact. energy: -0.318 local terms energy: -121.427679 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -263.842935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.842935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.842935 (E_RNA) where: Base-Base interactions energy: -130.307 where: short stacking energy: -80.504 Base-Backbone interact. energy: -0.435 local terms energy: -133.101107 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -19.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -184.488145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.488145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.488145 (E_RNA) where: Base-Base interactions energy: -70.160 where: short stacking energy: -64.269 Base-Backbone interact. energy: 0.455 local terms energy: -114.782916 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -11.581 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: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -692.607946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.607946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.607946 (E_RNA) where: Base-Base interactions energy: -467.758 where: short stacking energy: -207.708 Base-Backbone interact. energy: -1.615 local terms energy: -223.234869 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -69.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -651.673098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.673098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.673098 (E_RNA) where: Base-Base interactions energy: -445.250 where: short stacking energy: -190.496 Base-Backbone interact. energy: -0.935 local terms energy: -205.488063 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -58.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -562.903653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.903653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.903653 (E_RNA) where: Base-Base interactions energy: -379.452 where: short stacking energy: -156.082 Base-Backbone interact. energy: -0.319 local terms energy: -183.133387 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -593.384671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.384671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.384671 (E_RNA) where: Base-Base interactions energy: -394.523 where: short stacking energy: -175.317 Base-Backbone interact. energy: -1.360 local terms energy: -197.502212 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -58.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -490.400918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.400918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.400918 (E_RNA) where: Base-Base interactions energy: -339.875 where: short stacking energy: -135.746 Base-Backbone interact. energy: 1.170 local terms energy: -151.695644 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -438.735391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.735391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.735391 (E_RNA) where: Base-Base interactions energy: -284.018 where: short stacking energy: -125.841 Base-Backbone interact. energy: -1.975 local terms energy: -152.743133 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -437.229331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.229331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.229331 (E_RNA) where: Base-Base interactions energy: -273.932 where: short stacking energy: -120.663 Base-Backbone interact. energy: -1.547 local terms energy: -161.750362 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -35.432 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: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -229.693012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.693012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.693012 (E_RNA) where: Base-Base interactions energy: -103.046 where: short stacking energy: -64.718 Base-Backbone interact. energy: 0.779 local terms energy: -127.425656 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -6.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -203.674935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.674935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.674935 (E_RNA) where: Base-Base interactions energy: -84.043 where: short stacking energy: -69.744 Base-Backbone interact. energy: 0.041 local terms energy: -119.673640 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -3.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -181.383310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.383310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.383310 (E_RNA) where: Base-Base interactions energy: -61.472 where: short stacking energy: -42.592 Base-Backbone interact. energy: -0.287 local terms energy: -119.624059 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: 0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -696.579406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.579406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.579406 (E_RNA) where: Base-Base interactions energy: -475.346 where: short stacking energy: -216.236 Base-Backbone interact. energy: -0.377 local terms energy: -220.856561 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -67.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -651.422744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.422744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.422744 (E_RNA) where: Base-Base interactions energy: -447.075 where: short stacking energy: -205.675 Base-Backbone interact. energy: -0.480 local terms energy: -203.868127 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -31.396 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: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -587.683387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.683387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.683387 (E_RNA) where: Base-Base interactions energy: -394.423 where: short stacking energy: -172.445 Base-Backbone interact. energy: 0.219 local terms energy: -193.479139 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -566.121229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.121229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.121229 (E_RNA) where: Base-Base interactions energy: -383.271 where: short stacking energy: -159.270 Base-Backbone interact. energy: -1.408 local terms energy: -181.442378 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -44.528 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: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -498.720858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.720858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.720858 (E_RNA) where: Base-Base interactions energy: -315.746 where: short stacking energy: -130.741 Base-Backbone interact. energy: -1.054 local terms energy: -181.920523 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -28.136 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: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -444.664551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.664551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.664551 (E_RNA) where: Base-Base interactions energy: -284.663 where: short stacking energy: -122.030 Base-Backbone interact. energy: -0.399 local terms energy: -159.603435 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -443.049305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.049305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.049305 (E_RNA) where: Base-Base interactions energy: -288.309 where: short stacking energy: -117.223 Base-Backbone interact. energy: 0.987 local terms energy: -155.727741 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -217.098473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.098473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.098473 (E_RNA) where: Base-Base interactions energy: -87.594 where: short stacking energy: -75.902 Base-Backbone interact. energy: -1.915 local terms energy: -127.589415 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -10.499 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: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -191.518596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.518596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.518596 (E_RNA) where: Base-Base interactions energy: -74.045 where: short stacking energy: -46.709 Base-Backbone interact. energy: -0.258 local terms energy: -117.215490 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: 3.562 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: 116 Temperature: 1.350000 Total energy: -171.132985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.132985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.132985 (E_RNA) where: Base-Base interactions energy: -55.160 where: short stacking energy: -53.366 Base-Backbone interact. energy: 0.080 local terms energy: -116.053594 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: 2.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -695.079701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.079701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.079701 (E_RNA) where: Base-Base interactions energy: -474.334 where: short stacking energy: -215.354 Base-Backbone interact. energy: -0.887 local terms energy: -219.858476 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -67.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -639.383659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.383659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.383659 (E_RNA) where: Base-Base interactions energy: -425.900 where: short stacking energy: -188.350 Base-Backbone interact. energy: 1.894 local terms energy: -215.377849 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -55.156 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: 117 Temperature: 1.000000 Total energy: -592.257752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.257752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.257752 (E_RNA) where: Base-Base interactions energy: -395.435 where: short stacking energy: -192.156 Base-Backbone interact. energy: -0.359 local terms energy: -196.463973 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -54.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -519.447691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.447691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.447691 (E_RNA) where: Base-Base interactions energy: -355.603 where: short stacking energy: -141.687 Base-Backbone interact. energy: -2.638 local terms energy: -161.206013 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -31.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -561.644702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.644702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.644702 (E_RNA) where: Base-Base interactions energy: -379.954 where: short stacking energy: -148.054 Base-Backbone interact. energy: 0.972 local terms energy: -182.662264 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -479.607119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.607119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.607119 (E_RNA) where: Base-Base interactions energy: -320.164 where: short stacking energy: -116.210 Base-Backbone interact. energy: -1.147 local terms energy: -158.296262 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -28.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -408.879242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.879242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.879242 (E_RNA) where: Base-Base interactions energy: -265.424 where: short stacking energy: -103.446 Base-Backbone interact. energy: -1.206 local terms energy: -142.250204 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -208.408913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.408913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.408913 (E_RNA) where: Base-Base interactions energy: -80.012 where: short stacking energy: -70.891 Base-Backbone interact. energy: 1.989 local terms energy: -130.385615 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: 1.251 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: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -205.158916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.158916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.158916 (E_RNA) where: Base-Base interactions energy: -95.812 where: short stacking energy: -76.917 Base-Backbone interact. energy: -0.224 local terms energy: -109.123152 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: 1.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -179.754777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.754777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.754777 (E_RNA) where: Base-Base interactions energy: -74.963 where: short stacking energy: -48.044 Base-Backbone interact. energy: 2.674 local terms energy: -107.465005 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: 6.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -687.178204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.178204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.178204 (E_RNA) where: Base-Base interactions energy: -472.360 where: short stacking energy: -212.113 Base-Backbone interact. energy: -1.044 local terms energy: -213.774318 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -67.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -635.688389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.688389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.688389 (E_RNA) where: Base-Base interactions energy: -428.162 where: short stacking energy: -191.551 Base-Backbone interact. energy: -0.914 local terms energy: -206.611856 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -58.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -599.433771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.433771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.433771 (E_RNA) where: Base-Base interactions energy: -406.619 where: short stacking energy: -193.548 Base-Backbone interact. energy: 0.740 local terms energy: -193.554409 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -55.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -533.750266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.750266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.750266 (E_RNA) where: Base-Base interactions energy: -349.491 where: short stacking energy: -150.286 Base-Backbone interact. energy: -0.264 local terms energy: -183.994882 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -39.392 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: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -551.214274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.214274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.214274 (E_RNA) where: Base-Base interactions energy: -363.816 where: short stacking energy: -165.446 Base-Backbone interact. energy: -1.441 local terms energy: -185.957360 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -510.695771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.695771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.695771 (E_RNA) where: Base-Base interactions energy: -344.954 where: short stacking energy: -143.318 Base-Backbone interact. energy: -0.500 local terms energy: -165.241992 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -417.716371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.716371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.716371 (E_RNA) where: Base-Base interactions energy: -280.638 where: short stacking energy: -125.563 Base-Backbone interact. energy: 1.065 local terms energy: -138.142906 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -214.625039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.625039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.625039 (E_RNA) where: Base-Base interactions energy: -85.794 where: short stacking energy: -61.745 Base-Backbone interact. energy: 1.896 local terms energy: -130.726344 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -5.091 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: 118 Temperature: 1.300000 Total energy: -204.898772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.898772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.898772 (E_RNA) where: Base-Base interactions energy: -104.623 where: short stacking energy: -60.767 Base-Backbone interact. energy: -0.669 local terms energy: -99.607100 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: 3.939 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: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -172.017379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.017379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.017379 (E_RNA) where: Base-Base interactions energy: -59.743 where: short stacking energy: -49.392 Base-Backbone interact. energy: 0.033 local terms energy: -112.307852 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -0.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -704.316474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.316474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.316474 (E_RNA) where: Base-Base interactions energy: -486.546 where: short stacking energy: -223.607 Base-Backbone interact. energy: 0.117 local terms energy: -217.888343 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -67.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -639.704907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.704907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.704907 (E_RNA) where: Base-Base interactions energy: -431.994 where: short stacking energy: -197.322 Base-Backbone interact. energy: 0.330 local terms energy: -208.040297 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -58.130 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: 119 Temperature: 1.000000 Total energy: -610.742942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.742942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.742942 (E_RNA) where: Base-Base interactions energy: -405.862 where: short stacking energy: -188.204 Base-Backbone interact. energy: -0.589 local terms energy: -204.292401 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -55.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -550.158356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.158356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.158356 (E_RNA) where: Base-Base interactions energy: -364.581 where: short stacking energy: -154.785 Base-Backbone interact. energy: -1.769 local terms energy: -183.807578 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -502.125206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.125206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.125206 (E_RNA) where: Base-Base interactions energy: -347.372 where: short stacking energy: -159.741 Base-Backbone interact. energy: 0.108 local terms energy: -154.861429 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -32.388 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: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -514.511879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.511879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.511879 (E_RNA) where: Base-Base interactions energy: -345.976 where: short stacking energy: -159.939 Base-Backbone interact. energy: -1.489 local terms energy: -167.046691 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -425.357277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.357277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.357277 (E_RNA) where: Base-Base interactions energy: -278.002 where: short stacking energy: -125.960 Base-Backbone interact. energy: -2.113 local terms energy: -145.242526 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -24.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -242.066858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.066858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.066858 (E_RNA) where: Base-Base interactions energy: -103.962 where: short stacking energy: -68.284 Base-Backbone interact. energy: 2.543 local terms energy: -140.647849 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -215.444640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.444640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.444640 (E_RNA) where: Base-Base interactions energy: -93.915 where: short stacking energy: -56.171 Base-Backbone interact. energy: 1.648 local terms energy: -123.177689 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -2.502 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: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -174.462014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.462014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.462014 (E_RNA) where: Base-Base interactions energy: -77.437 where: short stacking energy: -46.205 Base-Backbone interact. energy: 1.741 local terms energy: -98.766592 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: 6.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -692.266270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.266270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.266270 (E_RNA) where: Base-Base interactions energy: -470.614 where: short stacking energy: -219.425 Base-Backbone interact. energy: -3.828 local terms energy: -217.824432 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -67.242 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: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -656.049411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.049411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.049411 (E_RNA) where: Base-Base interactions energy: -444.504 where: short stacking energy: -209.314 Base-Backbone interact. energy: -0.948 local terms energy: -210.597891 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -60.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -592.088551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.088551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.088551 (E_RNA) where: Base-Base interactions energy: -392.485 where: short stacking energy: -185.675 Base-Backbone interact. energy: -0.178 local terms energy: -199.425932 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -55.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -559.985182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.985182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.985182 (E_RNA) where: Base-Base interactions energy: -361.430 where: short stacking energy: -173.337 Base-Backbone interact. energy: -0.958 local terms energy: -197.596498 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -48.302 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: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -524.260309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.260309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.260309 (E_RNA) where: Base-Base interactions energy: -342.545 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.646 local terms energy: -181.068894 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -467.747575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.747575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.747575 (E_RNA) where: Base-Base interactions energy: -318.514 where: short stacking energy: -116.234 Base-Backbone interact. energy: -1.316 local terms energy: -147.916719 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -23.044 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: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -408.215132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.215132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.215132 (E_RNA) where: Base-Base interactions energy: -264.134 where: short stacking energy: -111.809 Base-Backbone interact. energy: -0.497 local terms energy: -143.584713 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -258.431167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.431167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.431167 (E_RNA) where: Base-Base interactions energy: -130.303 where: short stacking energy: -88.351 Base-Backbone interact. energy: -0.990 local terms energy: -127.138273 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -16.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -221.675925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.675925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.675925 (E_RNA) where: Base-Base interactions energy: -113.552 where: short stacking energy: -76.047 Base-Backbone interact. energy: -0.617 local terms energy: -107.507142 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -183.034976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.034976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.034976 (E_RNA) where: Base-Base interactions energy: -68.140 where: short stacking energy: -60.643 Base-Backbone interact. energy: -0.067 local terms energy: -114.827685 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -4.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -673.330837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.330837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.330837 (E_RNA) where: Base-Base interactions energy: -457.278 where: short stacking energy: -216.278 Base-Backbone interact. energy: -0.298 local terms energy: -215.755158 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -64.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -636.614415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.614415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.614415 (E_RNA) where: Base-Base interactions energy: -436.445 where: short stacking energy: -194.888 Base-Backbone interact. energy: -1.013 local terms energy: -199.156624 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -56.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -596.383624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.383624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.383624 (E_RNA) where: Base-Base interactions energy: -381.004 where: short stacking energy: -169.874 Base-Backbone interact. energy: -1.065 local terms energy: -214.314119 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -56.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -574.125502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.125502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.125502 (E_RNA) where: Base-Base interactions energy: -392.254 where: short stacking energy: -180.205 Base-Backbone interact. energy: 3.055 local terms energy: -184.925977 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -29.238 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: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -546.059727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.059727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.059727 (E_RNA) where: Base-Base interactions energy: -356.195 where: short stacking energy: -157.262 Base-Backbone interact. energy: -0.747 local terms energy: -189.117497 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -42.700 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: 121 Temperature: 1.150000 Total energy: -482.890308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.890308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.890308 (E_RNA) where: Base-Base interactions energy: -332.505 where: short stacking energy: -146.575 Base-Backbone interact. energy: 1.660 local terms energy: -152.045368 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -25.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -398.736848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.736848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.736848 (E_RNA) where: Base-Base interactions energy: -265.783 where: short stacking energy: -122.621 Base-Backbone interact. energy: 0.272 local terms energy: -133.226637 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -23.193 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: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -242.872632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.872632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.872632 (E_RNA) where: Base-Base interactions energy: -134.741 where: short stacking energy: -73.923 Base-Backbone interact. energy: -1.490 local terms energy: -106.641751 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: 5.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -193.398480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.398480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.398480 (E_RNA) where: Base-Base interactions energy: -84.326 where: short stacking energy: -67.691 Base-Backbone interact. energy: 1.053 local terms energy: -110.125621 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -5.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -184.960559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.960559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.960559 (E_RNA) where: Base-Base interactions energy: -83.329 where: short stacking energy: -47.903 Base-Backbone interact. energy: 0.610 local terms energy: -102.241322 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: 2.301 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: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -703.656981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.656981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.656981 (E_RNA) where: Base-Base interactions energy: -474.574 where: short stacking energy: -214.051 Base-Backbone interact. energy: -2.413 local terms energy: -226.670784 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -65.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -641.971258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.971258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.971258 (E_RNA) where: Base-Base interactions energy: -429.639 where: short stacking energy: -198.002 Base-Backbone interact. energy: -0.708 local terms energy: -211.624262 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -62.881 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: 122 Temperature: 1.000000 Total energy: -587.722672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.722672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.722672 (E_RNA) where: Base-Base interactions energy: -401.652 where: short stacking energy: -188.917 Base-Backbone interact. energy: -0.379 local terms energy: -185.690839 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -57.112 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: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -557.396708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.396708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.396708 (E_RNA) where: Base-Base interactions energy: -360.001 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.187 local terms energy: -197.208198 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -555.060592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.060592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.060592 (E_RNA) where: Base-Base interactions energy: -369.343 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.773 local terms energy: -184.944744 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -466.673012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.673012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.673012 (E_RNA) where: Base-Base interactions energy: -311.007 where: short stacking energy: -133.684 Base-Backbone interact. energy: 0.386 local terms energy: -156.052147 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -30.668 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: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -397.931881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.931881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.931881 (E_RNA) where: Base-Base interactions energy: -254.549 where: short stacking energy: -106.322 Base-Backbone interact. energy: -0.057 local terms energy: -143.325645 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -18.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -289.698556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.698556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.698556 (E_RNA) where: Base-Base interactions energy: -167.493 where: short stacking energy: -103.758 Base-Backbone interact. energy: -0.913 local terms energy: -121.292649 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -13.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -192.210460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.210460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.210460 (E_RNA) where: Base-Base interactions energy: -91.714 where: short stacking energy: -41.654 Base-Backbone interact. energy: -1.262 local terms energy: -99.234554 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: 4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -184.444378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.444378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.444378 (E_RNA) where: Base-Base interactions energy: -69.783 where: short stacking energy: -59.962 Base-Backbone interact. energy: -0.596 local terms energy: -114.065483 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -6.328 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: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -688.369468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.369468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.369468 (E_RNA) where: Base-Base interactions energy: -472.150 where: short stacking energy: -226.481 Base-Backbone interact. energy: -0.510 local terms energy: -215.708714 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -63.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -620.897211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.897211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.897211 (E_RNA) where: Base-Base interactions energy: -407.643 where: short stacking energy: -199.400 Base-Backbone interact. energy: -0.970 local terms energy: -212.283996 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -62.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -619.938518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.938518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.938518 (E_RNA) where: Base-Base interactions energy: -414.144 where: short stacking energy: -194.984 Base-Backbone interact. energy: 0.166 local terms energy: -205.961139 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -56.232 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: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -553.171244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.171244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.171244 (E_RNA) where: Base-Base interactions energy: -362.331 where: short stacking energy: -167.498 Base-Backbone interact. energy: -0.344 local terms energy: -190.496073 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -559.139070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.139070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.139070 (E_RNA) where: Base-Base interactions energy: -364.878 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.468 local terms energy: -193.792318 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -457.030854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.030854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.030854 (E_RNA) where: Base-Base interactions energy: -297.562 where: short stacking energy: -142.421 Base-Backbone interact. energy: -1.160 local terms energy: -158.308639 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -454.619446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.619446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.619446 (E_RNA) where: Base-Base interactions energy: -316.585 where: short stacking energy: -133.074 Base-Backbone interact. energy: -1.393 local terms energy: -136.641173 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -287.031622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.031622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.031622 (E_RNA) where: Base-Base interactions energy: -144.999 where: short stacking energy: -86.048 Base-Backbone interact. energy: 3.353 local terms energy: -145.385730 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -12.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -249.594453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.594453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.594453 (E_RNA) where: Base-Base interactions energy: -123.841 where: short stacking energy: -76.247 Base-Backbone interact. energy: -0.786 local terms energy: -124.967297 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -184.227343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.227343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.227343 (E_RNA) where: Base-Base interactions energy: -76.403 where: short stacking energy: -59.800 Base-Backbone interact. energy: 0.336 local terms energy: -108.160748 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -680.807927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.807927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.807927 (E_RNA) where: Base-Base interactions energy: -463.562 where: short stacking energy: -201.170 Base-Backbone interact. energy: -0.750 local terms energy: -216.495871 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -66.619 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: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -628.000043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.000043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.000043 (E_RNA) where: Base-Base interactions energy: -421.270 where: short stacking energy: -197.165 Base-Backbone interact. energy: -0.115 local terms energy: -206.614455 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -60.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -608.573838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.573838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.573838 (E_RNA) where: Base-Base interactions energy: -394.151 where: short stacking energy: -193.921 Base-Backbone interact. energy: -0.161 local terms energy: -214.261696 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -65.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -541.855499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.855499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.855499 (E_RNA) where: Base-Base interactions energy: -352.894 where: short stacking energy: -149.794 Base-Backbone interact. energy: -0.622 local terms energy: -188.339543 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -27.710 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: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -550.486320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.486320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.486320 (E_RNA) where: Base-Base interactions energy: -365.538 where: short stacking energy: -160.692 Base-Backbone interact. energy: -2.055 local terms energy: -182.893230 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -457.651920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.651920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.651920 (E_RNA) where: Base-Base interactions energy: -284.743 where: short stacking energy: -131.660 Base-Backbone interact. energy: -0.828 local terms energy: -172.081784 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -38.872 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: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -459.202651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.202651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.202651 (E_RNA) where: Base-Base interactions energy: -297.908 where: short stacking energy: -149.289 Base-Backbone interact. energy: 0.873 local terms energy: -162.166934 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -290.579775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.579775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.579775 (E_RNA) where: Base-Base interactions energy: -159.834 where: short stacking energy: -88.053 Base-Backbone interact. energy: -1.235 local terms energy: -129.510820 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -11.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -197.288879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.288879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.288879 (E_RNA) where: Base-Base interactions energy: -81.186 where: short stacking energy: -67.439 Base-Backbone interact. energy: 5.412 local terms energy: -121.515020 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -3.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -261.031125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.031125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.031125 (E_RNA) where: Base-Base interactions energy: -144.380 where: short stacking energy: -84.224 Base-Backbone interact. energy: 0.067 local terms energy: -116.718246 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -699.415899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.415899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.415899 (E_RNA) where: Base-Base interactions energy: -468.045 where: short stacking energy: -215.477 Base-Backbone interact. energy: -0.442 local terms energy: -230.929104 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -32.972 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: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -628.390901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.390901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.390901 (E_RNA) where: Base-Base interactions energy: -415.630 where: short stacking energy: -210.707 Base-Backbone interact. energy: -0.221 local terms energy: -212.539934 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -62.484 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: 125 Temperature: 1.000000 Total energy: -646.773120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.773120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.773120 (E_RNA) where: Base-Base interactions energy: -447.435 where: short stacking energy: -204.796 Base-Backbone interact. energy: -1.146 local terms energy: -198.192411 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -55.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -574.359123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.359123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.359123 (E_RNA) where: Base-Base interactions energy: -382.126 where: short stacking energy: -176.839 Base-Backbone interact. energy: -0.274 local terms energy: -191.958741 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -19.398 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: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -521.614934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.614934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.614934 (E_RNA) where: Base-Base interactions energy: -354.323 where: short stacking energy: -140.935 Base-Backbone interact. energy: -1.648 local terms energy: -165.643908 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -455.869366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.869366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.869366 (E_RNA) where: Base-Base interactions energy: -299.289 where: short stacking energy: -123.044 Base-Backbone interact. energy: -1.455 local terms energy: -155.125874 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -450.878957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.878957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.878957 (E_RNA) where: Base-Base interactions energy: -293.721 where: short stacking energy: -131.654 Base-Backbone interact. energy: -0.057 local terms energy: -157.101689 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -29.673 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: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -250.894636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.894636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.894636 (E_RNA) where: Base-Base interactions energy: -126.957 where: short stacking energy: -68.876 Base-Backbone interact. energy: -0.252 local terms energy: -123.685534 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -11.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -267.037740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.037740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.037740 (E_RNA) where: Base-Base interactions energy: -144.767 where: short stacking energy: -76.709 Base-Backbone interact. energy: -0.850 local terms energy: -121.420280 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -3.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -285.036428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.036428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.036428 (E_RNA) where: Base-Base interactions energy: -164.927 where: short stacking energy: -86.356 Base-Backbone interact. energy: -0.034 local terms energy: -120.075585 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -17.493 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: 126 Temperature: 0.900000 Total energy: -703.603437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.603437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.603437 (E_RNA) where: Base-Base interactions energy: -475.777 where: short stacking energy: -220.311 Base-Backbone interact. energy: 0.763 local terms energy: -228.589320 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -31.639 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: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -638.252386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.252386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.252386 (E_RNA) where: Base-Base interactions energy: -427.421 where: short stacking energy: -199.266 Base-Backbone interact. energy: -0.962 local terms energy: -209.869620 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -63.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -644.726947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.726947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.726947 (E_RNA) where: Base-Base interactions energy: -438.347 where: short stacking energy: -188.946 Base-Backbone interact. energy: -1.503 local terms energy: -204.876941 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -566.442106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.442106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.442106 (E_RNA) where: Base-Base interactions energy: -362.728 where: short stacking energy: -156.496 Base-Backbone interact. energy: -0.769 local terms energy: -202.944236 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -477.344053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.344053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.344053 (E_RNA) where: Base-Base interactions energy: -302.549 where: short stacking energy: -142.824 Base-Backbone interact. energy: -0.672 local terms energy: -174.122602 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -36.703 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: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -523.115872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.115872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.115872 (E_RNA) where: Base-Base interactions energy: -327.212 where: short stacking energy: -140.790 Base-Backbone interact. energy: -1.446 local terms energy: -194.457305 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -44.730 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: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -437.868429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.868429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.868429 (E_RNA) where: Base-Base interactions energy: -294.228 where: short stacking energy: -133.645 Base-Backbone interact. energy: -0.498 local terms energy: -143.142694 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -285.789396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.789396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.789396 (E_RNA) where: Base-Base interactions energy: -150.825 where: short stacking energy: -81.559 Base-Backbone interact. energy: 7.304 local terms energy: -142.268738 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -15.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -302.530061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.530061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.530061 (E_RNA) where: Base-Base interactions energy: -160.625 where: short stacking energy: -80.845 Base-Backbone interact. energy: -0.721 local terms energy: -141.184461 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -7.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -244.753170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.753170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.753170 (E_RNA) where: Base-Base interactions energy: -132.766 where: short stacking energy: -77.297 Base-Backbone interact. energy: -0.742 local terms energy: -111.245828 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -6.077 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: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -698.818105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.818105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.818105 (E_RNA) where: Base-Base interactions energy: -469.797 where: short stacking energy: -213.327 Base-Backbone interact. energy: 0.001 local terms energy: -229.022202 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -68.669 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: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -667.606503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.606503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.606503 (E_RNA) where: Base-Base interactions energy: -459.283 where: short stacking energy: -208.803 Base-Backbone interact. energy: -0.270 local terms energy: -208.053350 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -60.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -611.011510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.011510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.011510 (E_RNA) where: Base-Base interactions energy: -413.143 where: short stacking energy: -185.008 Base-Backbone interact. energy: -0.655 local terms energy: -197.213352 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -53.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -571.990576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.990576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.990576 (E_RNA) where: Base-Base interactions energy: -411.436 where: short stacking energy: -175.233 Base-Backbone interact. energy: -0.847 local terms energy: -159.708461 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -44.920 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: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -510.682599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.682599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.682599 (E_RNA) where: Base-Base interactions energy: -326.730 where: short stacking energy: -144.689 Base-Backbone interact. energy: -0.952 local terms energy: -183.000398 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -539.543572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.543572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.543572 (E_RNA) where: Base-Base interactions energy: -351.474 where: short stacking energy: -147.983 Base-Backbone interact. energy: -2.185 local terms energy: -185.884701 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -394.158342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.158342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.158342 (E_RNA) where: Base-Base interactions energy: -253.415 where: short stacking energy: -107.610 Base-Backbone interact. energy: -0.599 local terms energy: -140.143919 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -14.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -298.283905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.283905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.283905 (E_RNA) where: Base-Base interactions energy: -162.032 where: short stacking energy: -94.274 Base-Backbone interact. energy: 1.284 local terms energy: -137.535673 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -15.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -282.124996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.124996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.124996 (E_RNA) where: Base-Base interactions energy: -166.015 where: short stacking energy: -72.477 Base-Backbone interact. energy: -0.428 local terms energy: -115.682388 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -176.623341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.623341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.623341 (E_RNA) where: Base-Base interactions energy: -58.916 where: short stacking energy: -58.162 Base-Backbone interact. energy: 1.147 local terms energy: -118.854462 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -700.100207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.100207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.100207 (E_RNA) where: Base-Base interactions energy: -479.278 where: short stacking energy: -214.784 Base-Backbone interact. energy: 0.764 local terms energy: -221.585835 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -68.428 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: 128 Temperature: 0.950000 Total energy: -649.877610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.877610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.877610 (E_RNA) where: Base-Base interactions energy: -444.418 where: short stacking energy: -189.950 Base-Backbone interact. energy: -0.116 local terms energy: -205.343342 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -54.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -616.468094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.468094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.468094 (E_RNA) where: Base-Base interactions energy: -419.168 where: short stacking energy: -196.423 Base-Backbone interact. energy: -0.609 local terms energy: -196.691612 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -567.631925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.631925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.631925 (E_RNA) where: Base-Base interactions energy: -372.354 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.735 local terms energy: -194.543310 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -520.782144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.782144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.782144 (E_RNA) where: Base-Base interactions energy: -333.369 where: short stacking energy: -147.455 Base-Backbone interact. energy: -0.198 local terms energy: -187.215227 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -471.815951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.815951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.815951 (E_RNA) where: Base-Base interactions energy: -308.706 where: short stacking energy: -138.272 Base-Backbone interact. energy: 2.085 local terms energy: -165.195176 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -42.402 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: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -402.928567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.928567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.928567 (E_RNA) where: Base-Base interactions energy: -263.158 where: short stacking energy: -123.973 Base-Backbone interact. energy: -0.531 local terms energy: -139.239429 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -309.013074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.013074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.013074 (E_RNA) where: Base-Base interactions energy: -171.641 where: short stacking energy: -100.428 Base-Backbone interact. energy: -1.092 local terms energy: -136.279986 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -8.257 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: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -295.380776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.380776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.380776 (E_RNA) where: Base-Base interactions energy: -181.696 where: short stacking energy: -76.832 Base-Backbone interact. energy: -0.469 local terms energy: -113.216021 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -0.312 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: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -225.398108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.398108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.398108 (E_RNA) where: Base-Base interactions energy: -100.926 where: short stacking energy: -60.291 Base-Backbone interact. energy: -0.782 local terms energy: -123.689915 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -0.798 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: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -708.510146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.510146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.510146 (E_RNA) where: Base-Base interactions energy: -479.710 where: short stacking energy: -221.307 Base-Backbone interact. energy: -1.294 local terms energy: -227.506547 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -70.473 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: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -645.369502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.369502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.369502 (E_RNA) where: Base-Base interactions energy: -440.903 where: short stacking energy: -197.210 Base-Backbone interact. energy: -0.854 local terms energy: -203.612998 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -58.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -630.093826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.093826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.093826 (E_RNA) where: Base-Base interactions energy: -415.839 where: short stacking energy: -177.400 Base-Backbone interact. energy: -0.443 local terms energy: -213.812005 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -54.227 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: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -541.737718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.737718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.737718 (E_RNA) where: Base-Base interactions energy: -364.115 where: short stacking energy: -152.349 Base-Backbone interact. energy: -0.485 local terms energy: -177.137739 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -42.061 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: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -537.499923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.499923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.499923 (E_RNA) where: Base-Base interactions energy: -370.374 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.596 local terms energy: -166.529605 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -495.033971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.033971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.033971 (E_RNA) where: Base-Base interactions energy: -317.259 where: short stacking energy: -138.611 Base-Backbone interact. energy: -0.692 local terms energy: -177.082998 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -436.764615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.764615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.764615 (E_RNA) where: Base-Base interactions energy: -293.494 where: short stacking energy: -114.330 Base-Backbone interact. energy: -2.050 local terms energy: -141.220660 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -329.502903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.502903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.502903 (E_RNA) where: Base-Base interactions energy: -179.788 where: short stacking energy: -109.942 Base-Backbone interact. energy: -0.150 local terms energy: -149.565164 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -27.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -241.105624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.105624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.105624 (E_RNA) where: Base-Base interactions energy: -122.045 where: short stacking energy: -67.570 Base-Backbone interact. energy: 0.306 local terms energy: -119.366671 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -3.846 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: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -206.888416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.888416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.888416 (E_RNA) where: Base-Base interactions energy: -94.814 where: short stacking energy: -59.978 Base-Backbone interact. energy: -1.663 local terms energy: -110.411071 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -20.145 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: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -696.701449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.701449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.701449 (E_RNA) where: Base-Base interactions energy: -472.657 where: short stacking energy: -215.177 Base-Backbone interact. energy: -2.658 local terms energy: -221.386376 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -68.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -612.491244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.491244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.491244 (E_RNA) where: Base-Base interactions energy: -407.639 where: short stacking energy: -179.971 Base-Backbone interact. energy: -0.463 local terms energy: -204.389226 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -605.000996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.000996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.000996 (E_RNA) where: Base-Base interactions energy: -404.381 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.228 local terms energy: -200.391650 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -55.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -551.272091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.272091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.272091 (E_RNA) where: Base-Base interactions energy: -363.874 where: short stacking energy: -150.873 Base-Backbone interact. energy: -0.581 local terms energy: -186.817051 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -538.183577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.183577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.183577 (E_RNA) where: Base-Base interactions energy: -370.093 where: short stacking energy: -151.036 Base-Backbone interact. energy: -1.352 local terms energy: -166.739035 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -459.455585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.455585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.455585 (E_RNA) where: Base-Base interactions energy: -303.184 where: short stacking energy: -134.003 Base-Backbone interact. energy: 2.883 local terms energy: -159.154698 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -428.398180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.398180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.398180 (E_RNA) where: Base-Base interactions energy: -277.066 where: short stacking energy: -130.646 Base-Backbone interact. energy: -0.796 local terms energy: -150.535317 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -30.229 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: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -317.577383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.577383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.577383 (E_RNA) where: Base-Base interactions energy: -182.128 where: short stacking energy: -99.669 Base-Backbone interact. energy: -0.609 local terms energy: -134.841060 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -22.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -192.648293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.648293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.648293 (E_RNA) where: Base-Base interactions energy: -67.850 where: short stacking energy: -64.946 Base-Backbone interact. energy: -0.809 local terms energy: -123.988703 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -14.057 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: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -252.914688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.914688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.914688 (E_RNA) where: Base-Base interactions energy: -134.698 where: short stacking energy: -81.870 Base-Backbone interact. energy: 2.931 local terms energy: -121.147025 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -13.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -707.706236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.706236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.706236 (E_RNA) where: Base-Base interactions energy: -484.009 where: short stacking energy: -219.911 Base-Backbone interact. energy: -1.707 local terms energy: -221.990561 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -70.267 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: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -621.714041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.714041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.714041 (E_RNA) where: Base-Base interactions energy: -418.201 where: short stacking energy: -197.535 Base-Backbone interact. energy: 0.139 local terms energy: -203.651349 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -60.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -626.189530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.189530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.189530 (E_RNA) where: Base-Base interactions energy: -416.117 where: short stacking energy: -176.994 Base-Backbone interact. energy: -1.268 local terms energy: -208.804688 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -49.866 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: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -555.626626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.626626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.626626 (E_RNA) where: Base-Base interactions energy: -374.411 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.127 local terms energy: -181.089057 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -563.543585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.543585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.543585 (E_RNA) where: Base-Base interactions energy: -372.849 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.100 local terms energy: -190.595220 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -49.559 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: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -485.297910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.297910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.297910 (E_RNA) where: Base-Base interactions energy: -326.614 where: short stacking energy: -121.123 Base-Backbone interact. energy: 0.008 local terms energy: -158.692040 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -25.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -418.698358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.698358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.698358 (E_RNA) where: Base-Base interactions energy: -278.511 where: short stacking energy: -134.051 Base-Backbone interact. energy: 4.291 local terms energy: -144.478083 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -339.121088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.121088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.121088 (E_RNA) where: Base-Base interactions energy: -203.057 where: short stacking energy: -117.966 Base-Backbone interact. energy: -0.153 local terms energy: -135.911171 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -193.531312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.531312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.531312 (E_RNA) where: Base-Base interactions energy: -69.490 where: short stacking energy: -62.513 Base-Backbone interact. energy: 2.005 local terms energy: -126.046557 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -8.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -218.449879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.449879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.449879 (E_RNA) where: Base-Base interactions energy: -96.503 where: short stacking energy: -58.732 Base-Backbone interact. energy: -1.358 local terms energy: -120.589261 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: 2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -700.158769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.158769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.158769 (E_RNA) where: Base-Base interactions energy: -474.353 where: short stacking energy: -212.531 Base-Backbone interact. energy: -0.669 local terms energy: -225.136120 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -64.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -633.423068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.423068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.423068 (E_RNA) where: Base-Base interactions energy: -412.874 where: short stacking energy: -192.217 Base-Backbone interact. energy: -0.347 local terms energy: -220.202223 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -67.877 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: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -616.135578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.135578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.135578 (E_RNA) where: Base-Base interactions energy: -402.618 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.406 local terms energy: -213.112002 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -55.021 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: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -551.512663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.512663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.512663 (E_RNA) where: Base-Base interactions energy: -366.987 where: short stacking energy: -169.164 Base-Backbone interact. energy: -0.804 local terms energy: -183.721910 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -542.879003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.879003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.879003 (E_RNA) where: Base-Base interactions energy: -368.343 where: short stacking energy: -145.886 Base-Backbone interact. energy: 1.513 local terms energy: -176.049212 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -489.023620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.023620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.023620 (E_RNA) where: Base-Base interactions energy: -333.516 where: short stacking energy: -145.842 Base-Backbone interact. energy: -0.900 local terms energy: -154.606887 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -30.029 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: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -425.218015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.218015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.218015 (E_RNA) where: Base-Base interactions energy: -264.247 where: short stacking energy: -118.913 Base-Backbone interact. energy: 0.963 local terms energy: -161.933982 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -307.396095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.396095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.396095 (E_RNA) where: Base-Base interactions energy: -192.151 where: short stacking energy: -89.030 Base-Backbone interact. energy: -1.273 local terms energy: -113.972202 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -5.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -265.580092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.580092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.580092 (E_RNA) where: Base-Base interactions energy: -149.010 where: short stacking energy: -79.511 Base-Backbone interact. energy: 1.091 local terms energy: -117.660956 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -5.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -181.473096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.473096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.473096 (E_RNA) where: Base-Base interactions energy: -91.704 where: short stacking energy: -56.894 Base-Backbone interact. energy: -0.907 local terms energy: -88.861857 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: 5.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -707.604611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.604611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.604611 (E_RNA) where: Base-Base interactions energy: -479.691 where: short stacking energy: -217.939 Base-Backbone interact. energy: -1.137 local terms energy: -226.776506 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -66.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -648.161987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.161987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.161987 (E_RNA) where: Base-Base interactions energy: -417.983 where: short stacking energy: -200.892 Base-Backbone interact. energy: -0.222 local terms energy: -229.956870 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -60.854 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: 133 Temperature: 1.000000 Total energy: -595.534994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.534994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.534994 (E_RNA) where: Base-Base interactions energy: -401.002 where: short stacking energy: -177.283 Base-Backbone interact. energy: -0.762 local terms energy: -193.771040 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -563.305440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.305440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.305440 (E_RNA) where: Base-Base interactions energy: -382.132 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.140 local terms energy: -181.033579 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -30.257 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: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -539.790062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.790062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.790062 (E_RNA) where: Base-Base interactions energy: -357.006 where: short stacking energy: -167.256 Base-Backbone interact. energy: 4.023 local terms energy: -186.806475 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -43.556 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: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -441.570161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.570161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.570161 (E_RNA) where: Base-Base interactions energy: -281.726 where: short stacking energy: -118.470 Base-Backbone interact. energy: -2.119 local terms energy: -157.725191 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -30.067 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: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -445.554125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.554125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.554125 (E_RNA) where: Base-Base interactions energy: -289.534 where: short stacking energy: -114.983 Base-Backbone interact. energy: -0.625 local terms energy: -155.395075 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -19.316 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: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -251.224713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.224713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.224713 (E_RNA) where: Base-Base interactions energy: -111.722 where: short stacking energy: -56.275 Base-Backbone interact. energy: 0.301 local terms energy: -139.803911 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -25.430 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: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -274.523681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.523681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.523681 (E_RNA) where: Base-Base interactions energy: -151.376 where: short stacking energy: -88.889 Base-Backbone interact. energy: 1.636 local terms energy: -124.782874 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -7.507 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: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -184.317090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.317090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.317090 (E_RNA) where: Base-Base interactions energy: -94.582 where: short stacking energy: -68.972 Base-Backbone interact. energy: 5.964 local terms energy: -95.698332 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -4.340 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: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -686.774505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.774505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.774505 (E_RNA) where: Base-Base interactions energy: -468.810 where: short stacking energy: -209.926 Base-Backbone interact. energy: -0.954 local terms energy: -217.010335 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -65.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -639.160442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.160442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.160442 (E_RNA) where: Base-Base interactions energy: -429.920 where: short stacking energy: -193.915 Base-Backbone interact. energy: -2.077 local terms energy: -207.163273 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -56.720 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: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -567.092431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.092431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.092431 (E_RNA) where: Base-Base interactions energy: -385.808 where: short stacking energy: -176.465 Base-Backbone interact. energy: -0.242 local terms energy: -181.042721 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -47.616 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: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -603.108860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.108860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.108860 (E_RNA) where: Base-Base interactions energy: -417.959 where: short stacking energy: -171.898 Base-Backbone interact. energy: -0.475 local terms energy: -184.675563 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -545.905742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.905742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.905742 (E_RNA) where: Base-Base interactions energy: -378.196 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.437 local terms energy: -167.271846 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -48.740 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: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -459.927800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.927800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.927800 (E_RNA) where: Base-Base interactions energy: -306.918 where: short stacking energy: -127.099 Base-Backbone interact. energy: 0.176 local terms energy: -153.185300 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -22.668 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: 134 Temperature: 1.200000 Total energy: -463.326826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.326826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.326826 (E_RNA) where: Base-Base interactions energy: -315.022 where: short stacking energy: -144.147 Base-Backbone interact. energy: -0.742 local terms energy: -147.562979 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -279.363664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.363664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.363664 (E_RNA) where: Base-Base interactions energy: -147.706 where: short stacking energy: -86.276 Base-Backbone interact. energy: 1.739 local terms energy: -133.397110 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -10.207 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: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -318.627317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.627317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.627317 (E_RNA) where: Base-Base interactions energy: -189.168 where: short stacking energy: -89.414 Base-Backbone interact. energy: -0.652 local terms energy: -128.807154 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -14.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -200.378929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.378929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.378929 (E_RNA) where: Base-Base interactions energy: -80.906 where: short stacking energy: -35.959 Base-Backbone interact. energy: -0.901 local terms energy: -118.571124 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: 3.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -677.145187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.145187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.145187 (E_RNA) where: Base-Base interactions energy: -464.626 where: short stacking energy: -208.995 Base-Backbone interact. energy: -1.286 local terms energy: -211.233110 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -61.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -632.850330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.850330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.850330 (E_RNA) where: Base-Base interactions energy: -433.679 where: short stacking energy: -197.648 Base-Backbone interact. energy: -0.919 local terms energy: -198.252547 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -61.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -572.035263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.035263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.035263 (E_RNA) where: Base-Base interactions energy: -390.623 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.077 local terms energy: -181.335321 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -44.960 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: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -569.064798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.064798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.064798 (E_RNA) where: Base-Base interactions energy: -381.498 where: short stacking energy: -154.041 Base-Backbone interact. energy: -0.649 local terms energy: -186.917881 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -44.043 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: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -558.079223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.079223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.079223 (E_RNA) where: Base-Base interactions energy: -373.856 where: short stacking energy: -163.829 Base-Backbone interact. energy: -2.283 local terms energy: -181.939653 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -454.220935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.220935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.220935 (E_RNA) where: Base-Base interactions energy: -310.236 where: short stacking energy: -126.079 Base-Backbone interact. energy: -1.772 local terms energy: -142.212852 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -23.576 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: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -434.675273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.675273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.675273 (E_RNA) where: Base-Base interactions energy: -285.601 where: short stacking energy: -123.338 Base-Backbone interact. energy: -0.519 local terms energy: -148.555665 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -20.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -264.021247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.021247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.021247 (E_RNA) where: Base-Base interactions energy: -148.796 where: short stacking energy: -100.184 Base-Backbone interact. energy: -2.015 local terms energy: -113.209979 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -20.717 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: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -314.472411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.472411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.472411 (E_RNA) where: Base-Base interactions energy: -182.256 where: short stacking energy: -83.830 Base-Backbone interact. energy: -1.790 local terms energy: -130.426028 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -215.229908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.229908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.229908 (E_RNA) where: Base-Base interactions energy: -112.762 where: short stacking energy: -64.796 Base-Backbone interact. energy: 1.310 local terms energy: -103.777994 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: 0.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -700.741733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.741733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.741733 (E_RNA) where: Base-Base interactions energy: -477.983 where: short stacking energy: -215.006 Base-Backbone interact. energy: -1.309 local terms energy: -221.450292 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -65.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -648.102695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.102695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.102695 (E_RNA) where: Base-Base interactions energy: -433.916 where: short stacking energy: -193.222 Base-Backbone interact. energy: -1.387 local terms energy: -212.799829 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -58.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -575.435318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.435318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.435318 (E_RNA) where: Base-Base interactions energy: -396.179 where: short stacking energy: -172.004 Base-Backbone interact. energy: -0.639 local terms energy: -178.617378 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -592.273705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.273705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.273705 (E_RNA) where: Base-Base interactions energy: -404.214 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.958 local terms energy: -187.102054 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -553.463315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.463315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.463315 (E_RNA) where: Base-Base interactions energy: -363.404 where: short stacking energy: -155.674 Base-Backbone interact. energy: -1.151 local terms energy: -188.908252 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -495.950394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.950394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.950394 (E_RNA) where: Base-Base interactions energy: -337.939 where: short stacking energy: -153.774 Base-Backbone interact. energy: -0.897 local terms energy: -157.114161 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -411.361830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.361830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.361830 (E_RNA) where: Base-Base interactions energy: -269.234 where: short stacking energy: -105.917 Base-Backbone interact. energy: -0.906 local terms energy: -141.221598 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -280.120099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.120099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.120099 (E_RNA) where: Base-Base interactions energy: -135.354 where: short stacking energy: -80.644 Base-Backbone interact. energy: -0.050 local terms energy: -144.716494 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -12.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -291.122623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.122623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.122623 (E_RNA) where: Base-Base interactions energy: -161.281 where: short stacking energy: -86.864 Base-Backbone interact. energy: -0.956 local terms energy: -128.884859 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -186.116640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.116640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.116640 (E_RNA) where: Base-Base interactions energy: -67.831 where: short stacking energy: -62.773 Base-Backbone interact. energy: 2.805 local terms energy: -121.090635 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -684.390359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.390359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.390359 (E_RNA) where: Base-Base interactions energy: -474.712 where: short stacking energy: -210.409 Base-Backbone interact. energy: -0.003 local terms energy: -209.675117 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -63.102 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: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -643.220373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.220373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.220373 (E_RNA) where: Base-Base interactions energy: -430.648 where: short stacking energy: -188.121 Base-Backbone interact. energy: -2.410 local terms energy: -210.162412 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -55.954 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: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -581.071396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.071396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.071396 (E_RNA) where: Base-Base interactions energy: -396.468 where: short stacking energy: -165.758 Base-Backbone interact. energy: -0.585 local terms energy: -184.017905 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -43.573 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: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -551.144256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.144256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.144256 (E_RNA) where: Base-Base interactions energy: -372.750 where: short stacking energy: -169.308 Base-Backbone interact. energy: -1.234 local terms energy: -177.160779 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -579.407037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.407037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.407037 (E_RNA) where: Base-Base interactions energy: -403.188 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.569 local terms energy: -175.649515 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -465.692194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.692194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.692194 (E_RNA) where: Base-Base interactions energy: -315.276 where: short stacking energy: -136.744 Base-Backbone interact. energy: 2.033 local terms energy: -152.449071 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -425.487090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.487090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.487090 (E_RNA) where: Base-Base interactions energy: -292.402 where: short stacking energy: -120.738 Base-Backbone interact. energy: -0.714 local terms energy: -132.370254 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -330.042404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.042404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.042404 (E_RNA) where: Base-Base interactions energy: -181.307 where: short stacking energy: -90.264 Base-Backbone interact. energy: -1.182 local terms energy: -147.553625 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -14.617 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: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -253.116715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.116715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.116715 (E_RNA) where: Base-Base interactions energy: -129.320 where: short stacking energy: -89.154 Base-Backbone interact. energy: -0.544 local terms energy: -123.253450 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -21.166 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: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -176.248575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.248575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.248575 (E_RNA) where: Base-Base interactions energy: -61.423 where: short stacking energy: -59.376 Base-Backbone interact. energy: -2.346 local terms energy: -112.479791 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -3.951 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: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -657.300167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.300167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.300167 (E_RNA) where: Base-Base interactions energy: -439.043 where: short stacking energy: -210.718 Base-Backbone interact. energy: -0.957 local terms energy: -217.299955 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -63.955 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: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -682.517433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.517433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.517433 (E_RNA) where: Base-Base interactions energy: -467.161 where: short stacking energy: -205.708 Base-Backbone interact. energy: -0.581 local terms energy: -214.775364 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -65.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -559.654196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.654196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.654196 (E_RNA) where: Base-Base interactions energy: -376.796 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.899 local terms energy: -181.959563 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -43.380 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: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -561.583305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.583305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.583305 (E_RNA) where: Base-Base interactions energy: -379.158 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.299 local terms energy: -182.126348 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -41.782 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: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -609.929345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.929345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.929345 (E_RNA) where: Base-Base interactions energy: -413.254 where: short stacking energy: -180.705 Base-Backbone interact. energy: -0.681 local terms energy: -195.993564 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -481.691275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.691275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.691275 (E_RNA) where: Base-Base interactions energy: -326.144 where: short stacking energy: -127.676 Base-Backbone interact. energy: 0.815 local terms energy: -156.362301 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -28.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -454.637627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.637627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.637627 (E_RNA) where: Base-Base interactions energy: -305.062 where: short stacking energy: -124.584 Base-Backbone interact. energy: -0.377 local terms energy: -149.198096 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -28.357 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: 138 Temperature: 1.250000 Total energy: -327.971119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.971119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.971119 (E_RNA) where: Base-Base interactions energy: -199.724 where: short stacking energy: -93.898 Base-Backbone interact. energy: -0.364 local terms energy: -127.883920 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -247.669965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.669965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.669965 (E_RNA) where: Base-Base interactions energy: -126.441 where: short stacking energy: -63.852 Base-Backbone interact. energy: -0.080 local terms energy: -121.149154 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -20.719 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: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -183.284327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.284327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.284327 (E_RNA) where: Base-Base interactions energy: -65.520 where: short stacking energy: -59.213 Base-Backbone interact. energy: -0.753 local terms energy: -117.012124 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -0.067 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: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -663.698322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.698322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.698322 (E_RNA) where: Base-Base interactions energy: -451.656 where: short stacking energy: -202.821 Base-Backbone interact. energy: -0.585 local terms energy: -211.457015 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -64.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -686.151281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.151281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.151281 (E_RNA) where: Base-Base interactions energy: -458.326 where: short stacking energy: -209.390 Base-Backbone interact. energy: -1.082 local terms energy: -226.743220 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -67.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -576.513094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.513094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.513094 (E_RNA) where: Base-Base interactions energy: -384.042 where: short stacking energy: -160.747 Base-Backbone interact. energy: -1.941 local terms energy: -190.529943 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -48.873 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: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -624.280476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.280476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.280476 (E_RNA) where: Base-Base interactions energy: -416.522 where: short stacking energy: -185.074 Base-Backbone interact. energy: -1.766 local terms energy: -205.992798 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -59.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -558.337712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.337712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.337712 (E_RNA) where: Base-Base interactions energy: -381.392 where: short stacking energy: -163.141 Base-Backbone interact. energy: 1.106 local terms energy: -178.051869 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -36.709 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: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -481.794938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.794938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.794938 (E_RNA) where: Base-Base interactions energy: -319.824 where: short stacking energy: -119.745 Base-Backbone interact. energy: -0.521 local terms energy: -161.449983 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -27.338 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: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -454.356848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.356848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.356848 (E_RNA) where: Base-Base interactions energy: -288.447 where: short stacking energy: -125.222 Base-Backbone interact. energy: 0.320 local terms energy: -166.229682 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -32.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -350.456067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.456067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.456067 (E_RNA) where: Base-Base interactions energy: -192.144 where: short stacking energy: -109.606 Base-Backbone interact. energy: 0.577 local terms energy: -158.889086 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -250.399612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.399612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.399612 (E_RNA) where: Base-Base interactions energy: -129.518 where: short stacking energy: -68.190 Base-Backbone interact. energy: 1.024 local terms energy: -121.905632 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -4.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -173.248801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.248801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.248801 (E_RNA) where: Base-Base interactions energy: -56.976 where: short stacking energy: -52.193 Base-Backbone interact. energy: 0.366 local terms energy: -116.638880 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -0.185 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: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -692.524377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.524377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.524377 (E_RNA) where: Base-Base interactions energy: -468.307 where: short stacking energy: -217.098 Base-Backbone interact. energy: -1.955 local terms energy: -222.262179 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -69.457 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: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -660.497580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.497580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.497580 (E_RNA) where: Base-Base interactions energy: -451.701 where: short stacking energy: -208.475 Base-Backbone interact. energy: -0.428 local terms energy: -208.367891 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -64.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -648.158751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.158751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.158751 (E_RNA) where: Base-Base interactions energy: -430.762 where: short stacking energy: -190.274 Base-Backbone interact. energy: -0.317 local terms energy: -217.079806 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -56.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -563.151372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.151372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.151372 (E_RNA) where: Base-Base interactions energy: -381.922 where: short stacking energy: -161.125 Base-Backbone interact. energy: -2.110 local terms energy: -179.119355 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -25.150 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: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -506.816161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.816161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.816161 (E_RNA) where: Base-Base interactions energy: -330.489 where: short stacking energy: -136.104 Base-Backbone interact. energy: 0.443 local terms energy: -176.769574 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -539.136546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.136546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.136546 (E_RNA) where: Base-Base interactions energy: -363.421 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.381 local terms energy: -175.334673 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -40.183 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: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -432.626502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.626502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.626502 (E_RNA) where: Base-Base interactions energy: -290.273 where: short stacking energy: -138.551 Base-Backbone interact. energy: -0.942 local terms energy: -141.411976 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -303.024247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.024247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.024247 (E_RNA) where: Base-Base interactions energy: -167.387 where: short stacking energy: -103.368 Base-Backbone interact. energy: -0.948 local terms energy: -134.688856 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -16.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -261.454838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.454838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.454838 (E_RNA) where: Base-Base interactions energy: -131.344 where: short stacking energy: -73.590 Base-Backbone interact. energy: 0.872 local terms energy: -130.982791 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -26.667 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: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -177.132463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.132463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.132463 (E_RNA) where: Base-Base interactions energy: -65.796 where: short stacking energy: -42.160 Base-Backbone interact. energy: 5.876 local terms energy: -117.212537 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: 2.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -686.002296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.002296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.002296 (E_RNA) where: Base-Base interactions energy: -462.024 where: short stacking energy: -218.439 Base-Backbone interact. energy: -1.442 local terms energy: -222.536503 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -71.550 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: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -659.453809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.453809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.453809 (E_RNA) where: Base-Base interactions energy: -443.253 where: short stacking energy: -197.761 Base-Backbone interact. energy: -0.895 local terms energy: -215.305562 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -57.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -614.936756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.936756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.936756 (E_RNA) where: Base-Base interactions energy: -404.696 where: short stacking energy: -188.388 Base-Backbone interact. energy: -0.363 local terms energy: -209.878031 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -53.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -559.557426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.557426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.557426 (E_RNA) where: Base-Base interactions energy: -373.137 where: short stacking energy: -138.538 Base-Backbone interact. energy: -2.373 local terms energy: -184.047046 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -38.847 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: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -511.493627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.493627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.493627 (E_RNA) where: Base-Base interactions energy: -346.916 where: short stacking energy: -136.626 Base-Backbone interact. energy: 2.262 local terms energy: -166.839690 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -530.827580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.827580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.827580 (E_RNA) where: Base-Base interactions energy: -361.819 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.287 local terms energy: -168.721903 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -436.667499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.667499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.667499 (E_RNA) where: Base-Base interactions energy: -277.055 where: short stacking energy: -127.498 Base-Backbone interact. energy: -0.994 local terms energy: -158.617863 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -326.954029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.954029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.954029 (E_RNA) where: Base-Base interactions energy: -199.361 where: short stacking energy: -97.427 Base-Backbone interact. energy: -2.449 local terms energy: -125.143598 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -259.281746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.281746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.281746 (E_RNA) where: Base-Base interactions energy: -135.409 where: short stacking energy: -78.072 Base-Backbone interact. energy: -0.086 local terms energy: -123.786704 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -168.022340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.022340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.022340 (E_RNA) where: Base-Base interactions energy: -55.775 where: short stacking energy: -34.415 Base-Backbone interact. energy: 3.307 local terms energy: -115.554469 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: 9.588 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: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -674.217651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.217651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.217651 (E_RNA) where: Base-Base interactions energy: -451.443 where: short stacking energy: -207.374 Base-Backbone interact. energy: -1.266 local terms energy: -221.508260 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -62.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -676.520816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.520816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.520816 (E_RNA) where: Base-Base interactions energy: -458.665 where: short stacking energy: -225.687 Base-Backbone interact. energy: -1.693 local terms energy: -216.162718 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -67.238 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: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -605.542459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.542459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.542459 (E_RNA) where: Base-Base interactions energy: -393.122 where: short stacking energy: -190.531 Base-Backbone interact. energy: -1.151 local terms energy: -211.269422 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -60.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -598.948537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.948537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.948537 (E_RNA) where: Base-Base interactions energy: -400.784 where: short stacking energy: -178.279 Base-Backbone interact. energy: -1.241 local terms energy: -196.923210 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -55.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -541.320783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.320783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.320783 (E_RNA) where: Base-Base interactions energy: -361.211 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.443 local terms energy: -179.666595 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -40.422 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: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -482.478770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.478770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.478770 (E_RNA) where: Base-Base interactions energy: -328.673 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.176 local terms energy: -153.629903 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -426.100811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.100811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.100811 (E_RNA) where: Base-Base interactions energy: -275.302 where: short stacking energy: -122.283 Base-Backbone interact. energy: -1.637 local terms energy: -149.161739 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -26.033 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: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -314.388507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.388507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.388507 (E_RNA) where: Base-Base interactions energy: -167.699 where: short stacking energy: -99.955 Base-Backbone interact. energy: -0.236 local terms energy: -146.452716 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -201.819336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.819336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.819336 (E_RNA) where: Base-Base interactions energy: -97.448 where: short stacking energy: -70.634 Base-Backbone interact. energy: 1.863 local terms energy: -106.233897 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -1.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -170.059219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.059219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.059219 (E_RNA) where: Base-Base interactions energy: -61.604 where: short stacking energy: -55.446 Base-Backbone interact. energy: 1.586 local terms energy: -110.040808 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -664.150512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.150512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.150512 (E_RNA) where: Base-Base interactions energy: -452.987 where: short stacking energy: -197.482 Base-Backbone interact. energy: -0.406 local terms energy: -210.757604 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -61.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -617.729017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.729017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.729017 (E_RNA) where: Base-Base interactions energy: -402.415 where: short stacking energy: -192.700 Base-Backbone interact. energy: -0.384 local terms energy: -214.929934 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -57.717 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: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -650.351128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.351128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.351128 (E_RNA) where: Base-Base interactions energy: -441.639 where: short stacking energy: -196.470 Base-Backbone interact. energy: -0.332 local terms energy: -208.380425 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -58.532 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: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -567.631766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.631766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.631766 (E_RNA) where: Base-Base interactions energy: -377.696 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.487 local terms energy: -189.448754 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -549.253027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.253027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.253027 (E_RNA) where: Base-Base interactions energy: -382.463 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.972 local terms energy: -165.817659 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -38.113 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: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -446.278160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.278160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.278160 (E_RNA) where: Base-Base interactions energy: -291.317 where: short stacking energy: -120.661 Base-Backbone interact. energy: -1.081 local terms energy: -153.880920 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -22.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -485.631166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.631166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.631166 (E_RNA) where: Base-Base interactions energy: -332.605 where: short stacking energy: -145.372 Base-Backbone interact. energy: 0.190 local terms energy: -153.216188 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -36.699 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -311.818082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.818082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.818082 (E_RNA) where: Base-Base interactions energy: -172.992 where: short stacking energy: -84.079 Base-Backbone interact. energy: 0.674 local terms energy: -139.500500 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -20.933 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: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -200.856755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.856755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.856755 (E_RNA) where: Base-Base interactions energy: -93.770 where: short stacking energy: -76.611 Base-Backbone interact. energy: 5.636 local terms energy: -112.723058 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -251.384014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.384014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.384014 (E_RNA) where: Base-Base interactions energy: -125.472 where: short stacking energy: -70.827 Base-Backbone interact. energy: 1.564 local terms energy: -127.476059 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -6.253 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: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -681.176244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.176244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.176244 (E_RNA) where: Base-Base interactions energy: -462.564 where: short stacking energy: -209.213 Base-Backbone interact. energy: -0.430 local terms energy: -218.181812 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -64.658 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: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -623.520815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.520815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.520815 (E_RNA) where: Base-Base interactions energy: -410.127 where: short stacking energy: -201.421 Base-Backbone interact. energy: 0.132 local terms energy: -213.525904 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -61.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -642.917224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.917224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.917224 (E_RNA) where: Base-Base interactions energy: -443.894 where: short stacking energy: -197.640 Base-Backbone interact. energy: -0.435 local terms energy: -198.587397 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -66.133 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: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -571.207988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.207988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.207988 (E_RNA) where: Base-Base interactions energy: -373.958 where: short stacking energy: -166.144 Base-Backbone interact. energy: 0.062 local terms energy: -197.312108 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -53.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -529.797778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.797778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.797778 (E_RNA) where: Base-Base interactions energy: -355.519 where: short stacking energy: -154.586 Base-Backbone interact. energy: 0.673 local terms energy: -174.951419 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -448.856392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.856392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.856392 (E_RNA) where: Base-Base interactions energy: -278.552 where: short stacking energy: -122.883 Base-Backbone interact. energy: -2.122 local terms energy: -168.182137 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -480.766891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.766891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.766891 (E_RNA) where: Base-Base interactions energy: -318.625 where: short stacking energy: -131.317 Base-Backbone interact. energy: 0.877 local terms energy: -163.018508 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -297.305884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.305884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.305884 (E_RNA) where: Base-Base interactions energy: -168.475 where: short stacking energy: -84.868 Base-Backbone interact. energy: -0.505 local terms energy: -128.325586 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -10.142 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: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -310.068174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.068174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.068174 (E_RNA) where: Base-Base interactions energy: -179.815 where: short stacking energy: -86.222 Base-Backbone interact. energy: -0.533 local terms energy: -129.719902 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -14.174 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: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -191.156729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.156729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.156729 (E_RNA) where: Base-Base interactions energy: -67.640 where: short stacking energy: -60.453 Base-Backbone interact. energy: -2.047 local terms energy: -121.469492 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: 0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -676.015365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.015365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.015365 (E_RNA) where: Base-Base interactions energy: -457.152 where: short stacking energy: -202.879 Base-Backbone interact. energy: 1.622 local terms energy: -220.485949 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -60.802 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: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -671.866642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.866642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.866642 (E_RNA) where: Base-Base interactions energy: -465.829 where: short stacking energy: -220.844 Base-Backbone interact. energy: -1.968 local terms energy: -204.069496 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -64.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -617.427641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.427641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.427641 (E_RNA) where: Base-Base interactions energy: -412.054 where: short stacking energy: -194.789 Base-Backbone interact. energy: -0.054 local terms energy: -205.319470 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -58.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -560.907386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.907386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.907386 (E_RNA) where: Base-Base interactions energy: -376.066 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.036 local terms energy: -184.806201 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -542.021919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.021919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.021919 (E_RNA) where: Base-Base interactions energy: -371.279 where: short stacking energy: -149.700 Base-Backbone interact. energy: 1.570 local terms energy: -172.313345 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -484.010501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.010501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.010501 (E_RNA) where: Base-Base interactions energy: -331.235 where: short stacking energy: -130.628 Base-Backbone interact. energy: -0.331 local terms energy: -152.444672 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -435.602364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.602364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.602364 (E_RNA) where: Base-Base interactions energy: -283.281 where: short stacking energy: -130.255 Base-Backbone interact. energy: -1.974 local terms energy: -150.347837 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -317.368124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.368124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.368124 (E_RNA) where: Base-Base interactions energy: -195.309 where: short stacking energy: -100.805 Base-Backbone interact. energy: 1.172 local terms energy: -123.231456 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -17.274 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: 145 Temperature: 1.300000 Total energy: -291.064229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.064229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.064229 (E_RNA) where: Base-Base interactions energy: -161.003 where: short stacking energy: -84.030 Base-Backbone interact. energy: -2.235 local terms energy: -127.825945 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -14.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -203.596407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.596407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.596407 (E_RNA) where: Base-Base interactions energy: -68.187 where: short stacking energy: -64.795 Base-Backbone interact. energy: -0.560 local terms energy: -134.849695 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -11.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -699.180500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.180500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.180500 (E_RNA) where: Base-Base interactions energy: -466.389 where: short stacking energy: -217.946 Base-Backbone interact. energy: -1.412 local terms energy: -231.379334 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -67.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -669.093716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.093716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.093716 (E_RNA) where: Base-Base interactions energy: -465.117 where: short stacking energy: -197.212 Base-Backbone interact. energy: -1.291 local terms energy: -202.685864 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -61.396 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: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -627.605755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.605755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.605755 (E_RNA) where: Base-Base interactions energy: -412.740 where: short stacking energy: -203.652 Base-Backbone interact. energy: -0.673 local terms energy: -214.191945 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -65.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -549.681008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.681008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.681008 (E_RNA) where: Base-Base interactions energy: -367.222 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.204 local terms energy: -182.255815 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -526.476142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.476142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.476142 (E_RNA) where: Base-Base interactions energy: -347.946 where: short stacking energy: -168.932 Base-Backbone interact. energy: -1.055 local terms energy: -177.475795 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -508.274657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.274657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.274657 (E_RNA) where: Base-Base interactions energy: -334.905 where: short stacking energy: -132.067 Base-Backbone interact. energy: -0.440 local terms energy: -172.929672 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -35.404 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: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -445.549145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.549145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.549145 (E_RNA) where: Base-Base interactions energy: -302.523 where: short stacking energy: -120.167 Base-Backbone interact. energy: -1.917 local terms energy: -141.109743 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -21.543 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: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -329.575693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.575693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.575693 (E_RNA) where: Base-Base interactions energy: -200.312 where: short stacking energy: -116.384 Base-Backbone interact. energy: 4.176 local terms energy: -133.440501 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -15.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -282.894790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.894790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.894790 (E_RNA) where: Base-Base interactions energy: -162.033 where: short stacking energy: -87.285 Base-Backbone interact. energy: 1.570 local terms energy: -122.431830 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -21.515 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: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -177.755198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.755198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.755198 (E_RNA) where: Base-Base interactions energy: -56.617 where: short stacking energy: -43.988 Base-Backbone interact. energy: -1.872 local terms energy: -119.265631 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -3.854 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: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -678.140715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.140715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.140715 (E_RNA) where: Base-Base interactions energy: -472.681 where: short stacking energy: -218.355 Base-Backbone interact. energy: -0.926 local terms energy: -204.533748 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -66.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -664.499989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.499989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.499989 (E_RNA) where: Base-Base interactions energy: -449.685 where: short stacking energy: -194.103 Base-Backbone interact. energy: -1.055 local terms energy: -213.759885 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -60.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -616.065492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.065492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.065492 (E_RNA) where: Base-Base interactions energy: -413.993 where: short stacking energy: -203.124 Base-Backbone interact. energy: 0.538 local terms energy: -202.609939 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -61.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -566.943574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.943574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.943574 (E_RNA) where: Base-Base interactions energy: -378.778 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.800 local terms energy: -187.365206 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -534.315057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.315057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.315057 (E_RNA) where: Base-Base interactions energy: -353.643 where: short stacking energy: -152.905 Base-Backbone interact. energy: -0.605 local terms energy: -180.067710 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -499.280375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.280375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.280375 (E_RNA) where: Base-Base interactions energy: -338.975 where: short stacking energy: -130.066 Base-Backbone interact. energy: 0.102 local terms energy: -160.407258 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -418.171759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.171759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.171759 (E_RNA) where: Base-Base interactions energy: -276.440 where: short stacking energy: -126.792 Base-Backbone interact. energy: 2.187 local terms energy: -143.919438 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -343.492113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.492113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.492113 (E_RNA) where: Base-Base interactions energy: -200.034 where: short stacking energy: -116.771 Base-Backbone interact. energy: -0.653 local terms energy: -142.805701 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -24.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -299.577548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.577548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.577548 (E_RNA) where: Base-Base interactions energy: -173.460 where: short stacking energy: -72.120 Base-Backbone interact. energy: 0.501 local terms energy: -126.618677 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: 0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -175.782706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.782706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.782706 (E_RNA) where: Base-Base interactions energy: -67.920 where: short stacking energy: -53.182 Base-Backbone interact. energy: 0.982 local terms energy: -108.844788 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: 3.490 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: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -683.856428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.856428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.856428 (E_RNA) where: Base-Base interactions energy: -465.149 where: short stacking energy: -217.833 Base-Backbone interact. energy: -0.243 local terms energy: -218.465288 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -65.858 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: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -670.670182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.670182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.670182 (E_RNA) where: Base-Base interactions energy: -454.330 where: short stacking energy: -199.522 Base-Backbone interact. energy: -0.301 local terms energy: -216.039609 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -55.795 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: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -630.609260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.609260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.609260 (E_RNA) where: Base-Base interactions energy: -423.200 where: short stacking energy: -211.373 Base-Backbone interact. energy: 0.586 local terms energy: -207.995169 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -60.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -558.552810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.552810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.552810 (E_RNA) where: Base-Base interactions energy: -367.895 where: short stacking energy: -164.277 Base-Backbone interact. energy: -1.233 local terms energy: -189.425486 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -28.512 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: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -531.296168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.296168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.296168 (E_RNA) where: Base-Base interactions energy: -363.878 where: short stacking energy: -150.823 Base-Backbone interact. energy: -0.749 local terms energy: -166.669002 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -527.083329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.083329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.083329 (E_RNA) where: Base-Base interactions energy: -344.972 where: short stacking energy: -150.938 Base-Backbone interact. energy: 1.104 local terms energy: -183.215353 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -426.825501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.825501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.825501 (E_RNA) where: Base-Base interactions energy: -268.718 where: short stacking energy: -115.582 Base-Backbone interact. energy: -0.199 local terms energy: -157.908047 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -335.398183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.398183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.398183 (E_RNA) where: Base-Base interactions energy: -197.627 where: short stacking energy: -94.854 Base-Backbone interact. energy: -0.826 local terms energy: -136.945134 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -11.412 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: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -292.987669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.987669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.987669 (E_RNA) where: Base-Base interactions energy: -165.117 where: short stacking energy: -72.895 Base-Backbone interact. energy: 0.479 local terms energy: -128.350181 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -8.791 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: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -163.299477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.299477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.299477 (E_RNA) where: Base-Base interactions energy: -60.052 where: short stacking energy: -37.060 Base-Backbone interact. energy: 0.333 local terms energy: -103.580113 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -5.419 tors. eta vs tors. theta energy: 3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -668.018770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.018770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.018770 (E_RNA) where: Base-Base interactions energy: -454.003 where: short stacking energy: -211.827 Base-Backbone interact. energy: 0.768 local terms energy: -214.783700 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -65.207 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: 149 Temperature: 0.950000 Total energy: -662.271073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.271073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.271073 (E_RNA) where: Base-Base interactions energy: -451.915 where: short stacking energy: -199.409 Base-Backbone interact. energy: 0.151 local terms energy: -210.506976 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -57.757 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: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -615.818337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.818337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.818337 (E_RNA) where: Base-Base interactions energy: -398.177 where: short stacking energy: -196.278 Base-Backbone interact. energy: -0.056 local terms energy: -217.585833 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -61.110 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: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -555.939041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.939041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.939041 (E_RNA) where: Base-Base interactions energy: -380.732 where: short stacking energy: -173.569 Base-Backbone interact. energy: -0.410 local terms energy: -174.796641 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -550.949917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.949917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.949917 (E_RNA) where: Base-Base interactions energy: -378.426 where: short stacking energy: -148.728 Base-Backbone interact. energy: -2.211 local terms energy: -170.313267 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -35.602 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: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -529.484844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.484844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.484844 (E_RNA) where: Base-Base interactions energy: -364.305 where: short stacking energy: -150.453 Base-Backbone interact. energy: -0.644 local terms energy: -164.534984 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -429.203854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.203854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.203854 (E_RNA) where: Base-Base interactions energy: -269.225 where: short stacking energy: -118.046 Base-Backbone interact. energy: -0.911 local terms energy: -159.068155 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -25.482 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: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -356.572565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.572565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.572565 (E_RNA) where: Base-Base interactions energy: -200.376 where: short stacking energy: -110.673 Base-Backbone interact. energy: -0.121 local terms energy: -156.075822 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -28.818 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: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -289.105984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.105984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.105984 (E_RNA) where: Base-Base interactions energy: -161.909 where: short stacking energy: -98.682 Base-Backbone interact. energy: -0.498 local terms energy: -126.699096 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -7.571 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: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -194.235473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.235473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.235473 (E_RNA) where: Base-Base interactions energy: -88.805 where: short stacking energy: -59.079 Base-Backbone interact. energy: 2.570 local terms energy: -108.000836 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -22.647 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: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -684.474976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.474976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.474976 (E_RNA) where: Base-Base interactions energy: -470.053 where: short stacking energy: -204.851 Base-Backbone interact. energy: -0.884 local terms energy: -213.537556 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -62.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -699.590662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.590662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.590662 (E_RNA) where: Base-Base interactions energy: -476.160 where: short stacking energy: -223.340 Base-Backbone interact. energy: -1.183 local terms energy: -222.247747 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -68.961 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: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -597.981614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.981614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.981614 (E_RNA) where: Base-Base interactions energy: -393.577 where: short stacking energy: -188.248 Base-Backbone interact. energy: -0.279 local terms energy: -204.125580 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -63.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -576.470716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.470716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.470716 (E_RNA) where: Base-Base interactions energy: -380.444 where: short stacking energy: -171.590 Base-Backbone interact. energy: -1.267 local terms energy: -194.759960 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -48.033 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: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -528.707766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.707766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.707766 (E_RNA) where: Base-Base interactions energy: -369.477 where: short stacking energy: -148.981 Base-Backbone interact. energy: -0.783 local terms energy: -158.448064 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -39.842 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: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -511.684943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.684943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.684943 (E_RNA) where: Base-Base interactions energy: -341.976 where: short stacking energy: -147.987 Base-Backbone interact. energy: -0.722 local terms energy: -168.986725 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -397.729687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.729687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.729687 (E_RNA) where: Base-Base interactions energy: -260.498 where: short stacking energy: -97.328 Base-Backbone interact. energy: -0.764 local terms energy: -136.467795 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -335.774177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.774177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.774177 (E_RNA) where: Base-Base interactions energy: -194.798 where: short stacking energy: -99.875 Base-Backbone interact. energy: -0.668 local terms energy: -140.308038 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -302.516181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.516181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.516181 (E_RNA) where: Base-Base interactions energy: -177.630 where: short stacking energy: -90.900 Base-Backbone interact. energy: 0.942 local terms energy: -125.828532 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -191.162621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.162621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.162621 (E_RNA) where: Base-Base interactions energy: -73.061 where: short stacking energy: -49.606 Base-Backbone interact. energy: -1.165 local terms energy: -116.936500 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: 4.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -674.569665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.569665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.569665 (E_RNA) where: Base-Base interactions energy: -468.041 where: short stacking energy: -203.203 Base-Backbone interact. energy: -0.577 local terms energy: -205.951022 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -65.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -690.959595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.959595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.959595 (E_RNA) where: Base-Base interactions energy: -474.822 where: short stacking energy: -215.093 Base-Backbone interact. energy: -1.162 local terms energy: -214.975102 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -67.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -626.432919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.432919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.432919 (E_RNA) where: Base-Base interactions energy: -414.263 where: short stacking energy: -196.392 Base-Backbone interact. energy: -0.023 local terms energy: -212.146535 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -61.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -553.995906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.995906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.995906 (E_RNA) where: Base-Base interactions energy: -381.003 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.053 local terms energy: -172.939863 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -540.847223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.847223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.847223 (E_RNA) where: Base-Base interactions energy: -361.466 where: short stacking energy: -147.810 Base-Backbone interact. energy: -0.355 local terms energy: -179.025844 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -496.328267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.328267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.328267 (E_RNA) where: Base-Base interactions energy: -331.581 where: short stacking energy: -141.772 Base-Backbone interact. energy: -0.249 local terms energy: -164.498579 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -34.455 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: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -375.321488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.321488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.321488 (E_RNA) where: Base-Base interactions energy: -232.537 where: short stacking energy: -101.924 Base-Backbone interact. energy: 1.151 local terms energy: -143.935297 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -15.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -302.751615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.751615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.751615 (E_RNA) where: Base-Base interactions energy: -186.330 where: short stacking energy: -110.194 Base-Backbone interact. energy: -1.201 local terms energy: -115.220525 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -16.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -306.915030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.915030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.915030 (E_RNA) where: Base-Base interactions energy: -185.435 where: short stacking energy: -97.130 Base-Backbone interact. energy: -0.459 local terms energy: -121.021392 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -189.590253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.590253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.590253 (E_RNA) where: Base-Base interactions energy: -66.382 where: short stacking energy: -66.382 Base-Backbone interact. energy: -0.840 local terms energy: -122.367875 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -20.681 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: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -687.919084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.919084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.919084 (E_RNA) where: Base-Base interactions energy: -469.068 where: short stacking energy: -214.605 Base-Backbone interact. energy: -0.887 local terms energy: -217.964209 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -65.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -670.280649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.280649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.280649 (E_RNA) where: Base-Base interactions energy: -458.535 where: short stacking energy: -209.682 Base-Backbone interact. energy: 1.131 local terms energy: -212.876594 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -60.406 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: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -618.481842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.481842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.481842 (E_RNA) where: Base-Base interactions energy: -398.507 where: short stacking energy: -199.893 Base-Backbone interact. energy: -1.012 local terms energy: -218.962597 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -64.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -564.192245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.192245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.192245 (E_RNA) where: Base-Base interactions energy: -387.439 where: short stacking energy: -166.504 Base-Backbone interact. energy: -0.099 local terms energy: -176.654287 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -535.447251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.447251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.447251 (E_RNA) where: Base-Base interactions energy: -353.287 where: short stacking energy: -149.383 Base-Backbone interact. energy: 2.624 local terms energy: -184.784238 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -38.572 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: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -542.703849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.703849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.703849 (E_RNA) where: Base-Base interactions energy: -366.205 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.736 local terms energy: -175.763313 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -404.017125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.017125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.017125 (E_RNA) where: Base-Base interactions energy: -261.592 where: short stacking energy: -102.209 Base-Backbone interact. energy: -0.861 local terms energy: -141.563739 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -18.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -368.840540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.840540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.840540 (E_RNA) where: Base-Base interactions energy: -229.615 where: short stacking energy: -102.746 Base-Backbone interact. energy: 0.617 local terms energy: -139.842875 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -22.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -283.600365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.600365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.600365 (E_RNA) where: Base-Base interactions energy: -150.691 where: short stacking energy: -71.519 Base-Backbone interact. energy: -0.836 local terms energy: -132.073406 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -7.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -167.821095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.821095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.821095 (E_RNA) where: Base-Base interactions energy: -52.886 where: short stacking energy: -47.899 Base-Backbone interact. energy: -1.272 local terms energy: -113.662881 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -1.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -696.952653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.952653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.952653 (E_RNA) where: Base-Base interactions energy: -471.252 where: short stacking energy: -230.242 Base-Backbone interact. energy: -0.993 local terms energy: -224.708103 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -67.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -689.607763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.607763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.607763 (E_RNA) where: Base-Base interactions energy: -478.330 where: short stacking energy: -207.619 Base-Backbone interact. energy: -2.549 local terms energy: -208.728782 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -61.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -611.793206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.793206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.793206 (E_RNA) where: Base-Base interactions energy: -397.262 where: short stacking energy: -198.438 Base-Backbone interact. energy: -0.696 local terms energy: -213.835150 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -61.240 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: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -549.142032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.142032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.142032 (E_RNA) where: Base-Base interactions energy: -349.179 where: short stacking energy: -158.847 Base-Backbone interact. energy: -1.502 local terms energy: -198.460261 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -538.677332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.677332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.677332 (E_RNA) where: Base-Base interactions energy: -368.880 where: short stacking energy: -143.239 Base-Backbone interact. energy: -1.921 local terms energy: -167.875981 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -541.534772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.534772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.534772 (E_RNA) where: Base-Base interactions energy: -361.657 where: short stacking energy: -162.644 Base-Backbone interact. energy: -0.206 local terms energy: -179.672347 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -48.406 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: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -418.782659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.782659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.782659 (E_RNA) where: Base-Base interactions energy: -275.073 where: short stacking energy: -110.150 Base-Backbone interact. energy: -1.385 local terms energy: -142.325120 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -16.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -309.923349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.923349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.923349 (E_RNA) where: Base-Base interactions energy: -175.430 where: short stacking energy: -114.226 Base-Backbone interact. energy: 0.786 local terms energy: -135.279029 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -16.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -317.728416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.728416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.728416 (E_RNA) where: Base-Base interactions energy: -186.163 where: short stacking energy: -88.909 Base-Backbone interact. energy: -0.290 local terms energy: -131.275383 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -12.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -188.298399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.298399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.298399 (E_RNA) where: Base-Base interactions energy: -69.659 where: short stacking energy: -68.725 Base-Backbone interact. energy: -0.493 local terms energy: -118.145964 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: 1.232 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: 154 Temperature: 0.900000 Total energy: -673.476351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.476351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.476351 (E_RNA) where: Base-Base interactions energy: -456.004 where: short stacking energy: -199.893 Base-Backbone interact. energy: -1.023 local terms energy: -216.449374 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -66.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -668.421893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.421893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.421893 (E_RNA) where: Base-Base interactions energy: -455.550 where: short stacking energy: -215.308 Base-Backbone interact. energy: -0.465 local terms energy: -212.407579 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -65.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -596.386101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.386101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.386101 (E_RNA) where: Base-Base interactions energy: -403.580 where: short stacking energy: -196.743 Base-Backbone interact. energy: -2.048 local terms energy: -190.758136 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -62.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -541.372400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.372400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.372400 (E_RNA) where: Base-Base interactions energy: -370.081 where: short stacking energy: -151.327 Base-Backbone interact. energy: 1.209 local terms energy: -172.499694 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -550.874850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.874850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.874850 (E_RNA) where: Base-Base interactions energy: -369.438 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.646 local terms energy: -180.790352 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -529.340430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.340430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.340430 (E_RNA) where: Base-Base interactions energy: -366.826 where: short stacking energy: -141.145 Base-Backbone interact. energy: 2.012 local terms energy: -164.526205 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -34.630 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: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -424.406905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.406905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.406905 (E_RNA) where: Base-Base interactions energy: -274.543 where: short stacking energy: -118.980 Base-Backbone interact. energy: -1.952 local terms energy: -147.911502 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -20.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -300.276034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.276034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.276034 (E_RNA) where: Base-Base interactions energy: -169.217 where: short stacking energy: -86.113 Base-Backbone interact. energy: -0.286 local terms energy: -130.773241 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -12.659 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: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -324.976997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.976997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.976997 (E_RNA) where: Base-Base interactions energy: -177.931 where: short stacking energy: -101.677 Base-Backbone interact. energy: 1.956 local terms energy: -149.002395 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -184.671370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.671370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.671370 (E_RNA) where: Base-Base interactions energy: -85.661 where: short stacking energy: -57.184 Base-Backbone interact. energy: 0.284 local terms energy: -99.294541 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -688.616322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.616322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.616322 (E_RNA) where: Base-Base interactions energy: -480.688 where: short stacking energy: -203.628 Base-Backbone interact. energy: -0.418 local terms energy: -207.510281 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -62.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -679.302466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.302466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.302466 (E_RNA) where: Base-Base interactions energy: -454.380 where: short stacking energy: -214.833 Base-Backbone interact. energy: -1.058 local terms energy: -223.865129 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -68.792 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: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -609.933825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.933825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.933825 (E_RNA) where: Base-Base interactions energy: -411.863 where: short stacking energy: -201.253 Base-Backbone interact. energy: -0.029 local terms energy: -198.042074 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -62.078 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: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -582.527460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.527460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.527460 (E_RNA) where: Base-Base interactions energy: -396.564 where: short stacking energy: -181.626 Base-Backbone interact. energy: -1.298 local terms energy: -184.665290 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -55.746 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: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -529.853370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.853370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.853370 (E_RNA) where: Base-Base interactions energy: -356.251 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.041 local terms energy: -173.561491 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -22.533 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: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -519.050501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.050501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.050501 (E_RNA) where: Base-Base interactions energy: -346.429 where: short stacking energy: -134.936 Base-Backbone interact. energy: -0.162 local terms energy: -172.459470 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -421.852418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.852418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.852418 (E_RNA) where: Base-Base interactions energy: -266.926 where: short stacking energy: -109.454 Base-Backbone interact. energy: -0.356 local terms energy: -154.570376 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -20.925 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: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -323.900159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.900159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.900159 (E_RNA) where: Base-Base interactions energy: -183.982 where: short stacking energy: -100.987 Base-Backbone interact. energy: -0.136 local terms energy: -139.782587 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -17.409 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: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -309.338228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.338228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.338228 (E_RNA) where: Base-Base interactions energy: -172.269 where: short stacking energy: -91.676 Base-Backbone interact. energy: -0.227 local terms energy: -136.841449 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -14.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -169.943799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.943799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.943799 (E_RNA) where: Base-Base interactions energy: -66.669 where: short stacking energy: -44.956 Base-Backbone interact. energy: 0.454 local terms energy: -103.729569 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: 6.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -684.631917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.631917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.631917 (E_RNA) where: Base-Base interactions energy: -466.354 where: short stacking energy: -212.640 Base-Backbone interact. energy: -0.405 local terms energy: -217.872618 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -67.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -665.307467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.307467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.307467 (E_RNA) where: Base-Base interactions energy: -453.173 where: short stacking energy: -199.353 Base-Backbone interact. energy: -0.840 local terms energy: -211.294437 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -61.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -593.523321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.523321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.523321 (E_RNA) where: Base-Base interactions energy: -396.004 where: short stacking energy: -197.578 Base-Backbone interact. energy: -0.092 local terms energy: -197.427513 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -59.047 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: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -593.227235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.227235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.227235 (E_RNA) where: Base-Base interactions energy: -392.377 where: short stacking energy: -156.831 Base-Backbone interact. energy: -0.032 local terms energy: -200.817777 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -541.080905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.080905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.080905 (E_RNA) where: Base-Base interactions energy: -369.302 where: short stacking energy: -154.714 Base-Backbone interact. energy: -0.888 local terms energy: -170.891374 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -518.266053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.266053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.266053 (E_RNA) where: Base-Base interactions energy: -354.461 where: short stacking energy: -153.639 Base-Backbone interact. energy: -0.564 local terms energy: -163.240723 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -24.193 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: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -407.258566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.258566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.258566 (E_RNA) where: Base-Base interactions energy: -264.206 where: short stacking energy: -106.301 Base-Backbone interact. energy: -1.430 local terms energy: -141.622815 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -25.257 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: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -303.364636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.364636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.364636 (E_RNA) where: Base-Base interactions energy: -169.626 where: short stacking energy: -77.372 Base-Backbone interact. energy: 0.768 local terms energy: -134.506547 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -3.902 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: 156 Temperature: 1.300000 Total energy: -305.841936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.841936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.841936 (E_RNA) where: Base-Base interactions energy: -168.328 where: short stacking energy: -79.552 Base-Backbone interact. energy: 0.790 local terms energy: -138.303522 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -185.647022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.647022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.647022 (E_RNA) where: Base-Base interactions energy: -63.693 where: short stacking energy: -63.478 Base-Backbone interact. energy: -0.587 local terms energy: -121.367359 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -2.562 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: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -698.847354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.847354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.847354 (E_RNA) where: Base-Base interactions energy: -477.565 where: short stacking energy: -205.478 Base-Backbone interact. energy: 1.213 local terms energy: -222.496116 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -59.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -673.963440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.963440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.963440 (E_RNA) where: Base-Base interactions energy: -461.318 where: short stacking energy: -206.027 Base-Backbone interact. energy: 0.029 local terms energy: -212.673942 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -66.322 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: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -613.745245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.745245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.745245 (E_RNA) where: Base-Base interactions energy: -408.507 where: short stacking energy: -200.768 Base-Backbone interact. energy: 0.137 local terms energy: -205.375978 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -32.329 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: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -587.620086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.620086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.620086 (E_RNA) where: Base-Base interactions energy: -407.421 where: short stacking energy: -184.412 Base-Backbone interact. energy: -0.906 local terms energy: -179.293227 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -534.319571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.319571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.319571 (E_RNA) where: Base-Base interactions energy: -359.390 where: short stacking energy: -155.325 Base-Backbone interact. energy: 1.127 local terms energy: -176.056454 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -514.342524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.342524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.342524 (E_RNA) where: Base-Base interactions energy: -337.478 where: short stacking energy: -149.399 Base-Backbone interact. energy: -0.315 local terms energy: -176.549668 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -380.821599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.821599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.821599 (E_RNA) where: Base-Base interactions energy: -232.702 where: short stacking energy: -106.386 Base-Backbone interact. energy: 0.305 local terms energy: -148.425008 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -326.967558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.967558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.967558 (E_RNA) where: Base-Base interactions energy: -196.296 where: short stacking energy: -100.226 Base-Backbone interact. energy: 1.609 local terms energy: -132.280173 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -12.779 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: 157 Temperature: 1.300000 Total energy: -301.905861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.905861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.905861 (E_RNA) where: Base-Base interactions energy: -175.761 where: short stacking energy: -95.682 Base-Backbone interact. energy: -0.443 local terms energy: -125.701639 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -20.473 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: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -166.697453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.697453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.697453 (E_RNA) where: Base-Base interactions energy: -47.427 where: short stacking energy: -35.611 Base-Backbone interact. energy: -0.346 local terms energy: -118.924450 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -22.650 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: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -696.890285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.890285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.890285 (E_RNA) where: Base-Base interactions energy: -474.628 where: short stacking energy: -217.954 Base-Backbone interact. energy: 1.740 local terms energy: -224.002281 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -67.238 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: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -688.073744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.073744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.073744 (E_RNA) where: Base-Base interactions energy: -459.954 where: short stacking energy: -207.360 Base-Backbone interact. energy: -1.428 local terms energy: -226.692075 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -68.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -619.533499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.533499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.533499 (E_RNA) where: Base-Base interactions energy: -401.513 where: short stacking energy: -202.964 Base-Backbone interact. energy: -0.072 local terms energy: -217.947840 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -63.760 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: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -588.728116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.728116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.728116 (E_RNA) where: Base-Base interactions energy: -404.840 where: short stacking energy: -167.750 Base-Backbone interact. energy: 1.038 local terms energy: -184.926377 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -536.391802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.391802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.391802 (E_RNA) where: Base-Base interactions energy: -368.550 where: short stacking energy: -155.046 Base-Backbone interact. energy: 1.312 local terms energy: -169.153890 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -462.563045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.563045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.563045 (E_RNA) where: Base-Base interactions energy: -306.060 where: short stacking energy: -127.533 Base-Backbone interact. energy: 0.605 local terms energy: -157.107219 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -423.045552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.045552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.045552 (E_RNA) where: Base-Base interactions energy: -261.158 where: short stacking energy: -93.000 Base-Backbone interact. energy: -1.751 local terms energy: -160.136403 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -15.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -338.363382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.363382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.363382 (E_RNA) where: Base-Base interactions energy: -183.522 where: short stacking energy: -90.021 Base-Backbone interact. energy: 1.276 local terms energy: -156.117840 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -17.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -303.136325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.136325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.136325 (E_RNA) where: Base-Base interactions energy: -167.030 where: short stacking energy: -89.303 Base-Backbone interact. energy: -1.451 local terms energy: -134.655035 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -167.809629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.809629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.809629 (E_RNA) where: Base-Base interactions energy: -56.138 where: short stacking energy: -48.960 Base-Backbone interact. energy: -1.313 local terms energy: -110.358664 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: 5.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -683.364448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.364448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.364448 (E_RNA) where: Base-Base interactions energy: -458.209 where: short stacking energy: -204.315 Base-Backbone interact. energy: -1.032 local terms energy: -224.122727 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -32.305 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: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -681.141304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.141304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.141304 (E_RNA) where: Base-Base interactions energy: -454.818 where: short stacking energy: -204.409 Base-Backbone interact. energy: -0.821 local terms energy: -225.502284 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -62.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -618.271156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.271156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.271156 (E_RNA) where: Base-Base interactions energy: -407.557 where: short stacking energy: -188.175 Base-Backbone interact. energy: -1.427 local terms energy: -209.287614 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -58.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -588.303084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.303084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.303084 (E_RNA) where: Base-Base interactions energy: -395.984 where: short stacking energy: -183.167 Base-Backbone interact. energy: -0.089 local terms energy: -192.230067 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -16.050 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: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -507.176312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.176312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.176312 (E_RNA) where: Base-Base interactions energy: -348.900 where: short stacking energy: -131.855 Base-Backbone interact. energy: -1.552 local terms energy: -156.723897 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -460.784807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.784807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.784807 (E_RNA) where: Base-Base interactions energy: -304.911 where: short stacking energy: -141.814 Base-Backbone interact. energy: -1.063 local terms energy: -154.811421 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -29.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -478.837612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.837612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.837612 (E_RNA) where: Base-Base interactions energy: -322.813 where: short stacking energy: -130.522 Base-Backbone interact. energy: -0.760 local terms energy: -155.264371 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -340.820210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.820210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.820210 (E_RNA) where: Base-Base interactions energy: -194.905 where: short stacking energy: -94.876 Base-Backbone interact. energy: 2.620 local terms energy: -148.535104 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -15.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -305.125182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.125182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.125182 (E_RNA) where: Base-Base interactions energy: -179.643 where: short stacking energy: -88.236 Base-Backbone interact. energy: -0.084 local terms energy: -125.398704 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -14.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -176.165475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.165475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.165475 (E_RNA) where: Base-Base interactions energy: -70.923 where: short stacking energy: -49.579 Base-Backbone interact. energy: -0.307 local terms energy: -104.934879 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -23.137 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: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -695.128907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.128907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.128907 (E_RNA) where: Base-Base interactions energy: -473.257 where: short stacking energy: -201.094 Base-Backbone interact. energy: -1.329 local terms energy: -220.542885 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -61.667 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: 160 Temperature: 0.950000 Total energy: -664.984147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.984147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.984147 (E_RNA) where: Base-Base interactions energy: -452.608 where: short stacking energy: -201.506 Base-Backbone interact. energy: -0.611 local terms energy: -211.765865 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -63.878 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: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -597.445808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.445808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.445808 (E_RNA) where: Base-Base interactions energy: -396.966 where: short stacking energy: -165.389 Base-Backbone interact. energy: -1.108 local terms energy: -199.371364 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -52.463 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: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -609.602156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.602156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.602156 (E_RNA) where: Base-Base interactions energy: -400.967 where: short stacking energy: -199.296 Base-Backbone interact. energy: -0.149 local terms energy: -208.486011 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -60.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -529.550706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.550706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.550706 (E_RNA) where: Base-Base interactions energy: -369.063 where: short stacking energy: -153.135 Base-Backbone interact. energy: -0.643 local terms energy: -159.844454 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -28.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -478.737811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.737811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.737811 (E_RNA) where: Base-Base interactions energy: -319.055 where: short stacking energy: -127.088 Base-Backbone interact. energy: -1.329 local terms energy: -158.353831 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -25.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -507.389845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.389845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.389845 (E_RNA) where: Base-Base interactions energy: -345.152 where: short stacking energy: -144.731 Base-Backbone interact. energy: -1.418 local terms energy: -160.819276 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -298.050095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.050095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.050095 (E_RNA) where: Base-Base interactions energy: -173.741 where: short stacking energy: -86.650 Base-Backbone interact. energy: -0.634 local terms energy: -123.675215 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -10.291 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: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -347.571433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.571433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.571433 (E_RNA) where: Base-Base interactions energy: -227.251 where: short stacking energy: -103.822 Base-Backbone interact. energy: -0.595 local terms energy: -119.725300 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -22.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -170.814177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.814177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.814177 (E_RNA) where: Base-Base interactions energy: -53.330 where: short stacking energy: -38.539 Base-Backbone interact. energy: -0.076 local terms energy: -117.408383 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: 7.959 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: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -711.948448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.948448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.948448 (E_RNA) where: Base-Base interactions energy: -487.459 where: short stacking energy: -216.555 Base-Backbone interact. energy: -1.064 local terms energy: -223.425533 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -67.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -662.141689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.141689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.141689 (E_RNA) where: Base-Base interactions energy: -453.457 where: short stacking energy: -196.806 Base-Backbone interact. energy: -1.213 local terms energy: -207.471304 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -64.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -583.586718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.586718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.586718 (E_RNA) where: Base-Base interactions energy: -386.045 where: short stacking energy: -168.922 Base-Backbone interact. energy: 0.154 local terms energy: -197.695640 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -559.953319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.953319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.953319 (E_RNA) where: Base-Base interactions energy: -389.346 where: short stacking energy: -157.881 Base-Backbone interact. energy: -1.213 local terms energy: -169.394638 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -577.339568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.339568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.339568 (E_RNA) where: Base-Base interactions energy: -383.336 where: short stacking energy: -188.073 Base-Backbone interact. energy: 0.009 local terms energy: -194.012840 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -27.754 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: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -474.042041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.042041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.042041 (E_RNA) where: Base-Base interactions energy: -313.157 where: short stacking energy: -138.517 Base-Backbone interact. energy: -1.958 local terms energy: -158.927108 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -30.369 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: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -443.304927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.304927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.304927 (E_RNA) where: Base-Base interactions energy: -283.971 where: short stacking energy: -128.277 Base-Backbone interact. energy: -1.538 local terms energy: -157.795762 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -349.096277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.096277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.096277 (E_RNA) where: Base-Base interactions energy: -199.004 where: short stacking energy: -104.389 Base-Backbone interact. energy: -0.290 local terms energy: -149.802005 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -303.626322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.626322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.626322 (E_RNA) where: Base-Base interactions energy: -171.079 where: short stacking energy: -85.734 Base-Backbone interact. energy: 1.709 local terms energy: -134.256728 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -14.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -178.765673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.765673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.765673 (E_RNA) where: Base-Base interactions energy: -61.577 where: short stacking energy: -61.577 Base-Backbone interact. energy: -0.615 local terms energy: -116.573901 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: 1.185 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: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -681.728837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.728837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.728837 (E_RNA) where: Base-Base interactions energy: -470.474 where: short stacking energy: -204.010 Base-Backbone interact. energy: -0.323 local terms energy: -210.931835 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -65.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -656.941301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.941301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.941301 (E_RNA) where: Base-Base interactions energy: -451.339 where: short stacking energy: -180.052 Base-Backbone interact. energy: -0.631 local terms energy: -204.970915 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -53.827 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: 162 Temperature: 1.000000 Total energy: -590.382187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.382187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.382187 (E_RNA) where: Base-Base interactions energy: -397.400 where: short stacking energy: -180.829 Base-Backbone interact. energy: -0.897 local terms energy: -192.085025 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -48.047 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: 162 Temperature: 1.050000 Total energy: -556.887494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.887494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.887494 (E_RNA) where: Base-Base interactions energy: -370.777 where: short stacking energy: -154.699 Base-Backbone interact. energy: -1.921 local terms energy: -184.188954 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -572.643666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.643666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.643666 (E_RNA) where: Base-Base interactions energy: -378.663 where: short stacking energy: -182.235 Base-Backbone interact. energy: -0.228 local terms energy: -193.752839 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -493.846212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.846212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.846212 (E_RNA) where: Base-Base interactions energy: -321.460 where: short stacking energy: -145.073 Base-Backbone interact. energy: -0.649 local terms energy: -171.736862 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -411.976624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.976624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.976624 (E_RNA) where: Base-Base interactions energy: -258.793 where: short stacking energy: -112.887 Base-Backbone interact. energy: -0.412 local terms energy: -152.771461 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -20.942 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: 162 Temperature: 1.250000 Total energy: -320.012075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.012075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.012075 (E_RNA) where: Base-Base interactions energy: -177.650 where: short stacking energy: -89.623 Base-Backbone interact. energy: -0.418 local terms energy: -141.944332 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -23.074 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: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -313.021867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.021867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.021867 (E_RNA) where: Base-Base interactions energy: -166.309 where: short stacking energy: -87.038 Base-Backbone interact. energy: -0.805 local terms energy: -145.907903 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -181.910968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.910968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.910968 (E_RNA) where: Base-Base interactions energy: -58.603 where: short stacking energy: -42.766 Base-Backbone interact. energy: -0.319 local terms energy: -122.987993 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: 0.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -674.359817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.359817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.359817 (E_RNA) where: Base-Base interactions energy: -460.970 where: short stacking energy: -209.926 Base-Backbone interact. energy: -0.844 local terms energy: -212.545571 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -64.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -659.580262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.580262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.580262 (E_RNA) where: Base-Base interactions energy: -456.903 where: short stacking energy: -193.193 Base-Backbone interact. energy: -0.598 local terms energy: -202.079780 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -55.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -587.129964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.129964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.129964 (E_RNA) where: Base-Base interactions energy: -397.803 where: short stacking energy: -172.728 Base-Backbone interact. energy: -0.573 local terms energy: -188.753524 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -49.049 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: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -579.881091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.881091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.881091 (E_RNA) where: Base-Base interactions energy: -375.660 where: short stacking energy: -182.991 Base-Backbone interact. energy: -0.949 local terms energy: -203.271908 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -59.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -536.155048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.155048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.155048 (E_RNA) where: Base-Base interactions energy: -363.649 where: short stacking energy: -151.922 Base-Backbone interact. energy: -0.669 local terms energy: -171.836860 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -489.237551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.237551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.237551 (E_RNA) where: Base-Base interactions energy: -309.072 where: short stacking energy: -137.901 Base-Backbone interact. energy: 0.284 local terms energy: -180.449529 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -421.405004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.405004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.405004 (E_RNA) where: Base-Base interactions energy: -270.399 where: short stacking energy: -101.323 Base-Backbone interact. energy: -1.067 local terms energy: -149.938705 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -23.026 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: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -322.081095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.081095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.081095 (E_RNA) where: Base-Base interactions energy: -180.153 where: short stacking energy: -95.901 Base-Backbone interact. energy: -0.140 local terms energy: -141.787771 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -296.817014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.817014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.817014 (E_RNA) where: Base-Base interactions energy: -155.377 where: short stacking energy: -70.997 Base-Backbone interact. energy: -0.527 local terms energy: -140.912770 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -12.106 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: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -177.288269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.288269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.288269 (E_RNA) where: Base-Base interactions energy: -61.159 where: short stacking energy: -43.874 Base-Backbone interact. energy: -1.315 local terms energy: -114.814078 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: 4.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -682.729588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.729588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.729588 (E_RNA) where: Base-Base interactions energy: -457.183 where: short stacking energy: -204.935 Base-Backbone interact. energy: -0.599 local terms energy: -224.946906 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -64.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -664.684029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.684029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.684029 (E_RNA) where: Base-Base interactions energy: -467.396 where: short stacking energy: -212.879 Base-Backbone interact. energy: -1.208 local terms energy: -196.080037 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -59.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -611.000240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.000240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.000240 (E_RNA) where: Base-Base interactions energy: -408.310 where: short stacking energy: -211.454 Base-Backbone interact. energy: -0.006 local terms energy: -202.684870 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -57.694 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: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -572.244552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.244552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.244552 (E_RNA) where: Base-Base interactions energy: -390.247 where: short stacking energy: -169.177 Base-Backbone interact. energy: -0.150 local terms energy: -181.846988 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -27.250 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: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -533.911092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.911092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.911092 (E_RNA) where: Base-Base interactions energy: -366.544 where: short stacking energy: -131.309 Base-Backbone interact. energy: 0.132 local terms energy: -167.499000 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -23.677 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: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -481.686470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.686470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.686470 (E_RNA) where: Base-Base interactions energy: -311.638 where: short stacking energy: -126.815 Base-Backbone interact. energy: -0.741 local terms energy: -169.307400 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -420.509277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.509277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.509277 (E_RNA) where: Base-Base interactions energy: -289.931 where: short stacking energy: -122.525 Base-Backbone interact. energy: 3.163 local terms energy: -133.741260 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -323.385251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.385251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.385251 (E_RNA) where: Base-Base interactions energy: -179.478 where: short stacking energy: -83.776 Base-Backbone interact. energy: -0.818 local terms energy: -143.089130 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -15.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -303.669636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.669636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.669636 (E_RNA) where: Base-Base interactions energy: -186.342 where: short stacking energy: -94.875 Base-Backbone interact. energy: 0.262 local terms energy: -117.590203 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -178.420572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.420572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.420572 (E_RNA) where: Base-Base interactions energy: -90.880 where: short stacking energy: -46.084 Base-Backbone interact. energy: 2.772 local terms energy: -90.312540 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -15.028 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: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -674.806242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.806242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.806242 (E_RNA) where: Base-Base interactions energy: -457.502 where: short stacking energy: -197.716 Base-Backbone interact. energy: -0.965 local terms energy: -216.338482 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -55.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -662.990568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.990568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.990568 (E_RNA) where: Base-Base interactions energy: -458.648 where: short stacking energy: -207.545 Base-Backbone interact. energy: 0.647 local terms energy: -204.989560 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -61.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -605.153490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.153490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.153490 (E_RNA) where: Base-Base interactions energy: -389.396 where: short stacking energy: -201.645 Base-Backbone interact. energy: -0.307 local terms energy: -215.450752 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -58.534 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: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -529.880170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.880170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.880170 (E_RNA) where: Base-Base interactions energy: -360.921 where: short stacking energy: -147.780 Base-Backbone interact. energy: -0.176 local terms energy: -168.783588 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -33.871 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: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -559.234393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.234393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.234393 (E_RNA) where: Base-Base interactions energy: -389.474 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.295 local terms energy: -169.465826 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -43.507 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: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -425.832783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.832783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.832783 (E_RNA) where: Base-Base interactions energy: -283.190 where: short stacking energy: -126.180 Base-Backbone interact. energy: -3.973 local terms energy: -138.669396 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -17.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -481.317896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.317896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.317896 (E_RNA) where: Base-Base interactions energy: -323.320 where: short stacking energy: -123.946 Base-Backbone interact. energy: 1.225 local terms energy: -159.223319 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -335.375621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.375621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.375621 (E_RNA) where: Base-Base interactions energy: -205.502 where: short stacking energy: -105.629 Base-Backbone interact. energy: -0.995 local terms energy: -128.878418 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -15.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -299.832446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.832446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.832446 (E_RNA) where: Base-Base interactions energy: -166.736 where: short stacking energy: -93.633 Base-Backbone interact. energy: 0.205 local terms energy: -133.301971 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -17.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -176.612929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.612929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.612929 (E_RNA) where: Base-Base interactions energy: -60.544 where: short stacking energy: -59.248 Base-Backbone interact. energy: 0.336 local terms energy: -116.404961 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -5.073 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: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -686.478681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.478681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.478681 (E_RNA) where: Base-Base interactions energy: -467.773 where: short stacking energy: -198.039 Base-Backbone interact. energy: -0.979 local terms energy: -217.726190 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -64.313 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: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -665.246577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.246577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.246577 (E_RNA) where: Base-Base interactions energy: -450.273 where: short stacking energy: -192.281 Base-Backbone interact. energy: -1.350 local terms energy: -213.623948 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -63.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -605.496085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.496085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.496085 (E_RNA) where: Base-Base interactions energy: -399.791 where: short stacking energy: -195.972 Base-Backbone interact. energy: -0.674 local terms energy: -205.031151 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -61.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -529.464352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.464352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.464352 (E_RNA) where: Base-Base interactions energy: -360.478 where: short stacking energy: -144.674 Base-Backbone interact. energy: -2.990 local terms energy: -165.996317 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -33.809 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: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -553.528364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.528364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.528364 (E_RNA) where: Base-Base interactions energy: -373.963 where: short stacking energy: -174.546 Base-Backbone interact. energy: -0.769 local terms energy: -178.796705 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -22.661 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: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -438.627925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.627925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.627925 (E_RNA) where: Base-Base interactions energy: -289.067 where: short stacking energy: -134.639 Base-Backbone interact. energy: -0.508 local terms energy: -149.052357 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -456.776011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.776011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.776011 (E_RNA) where: Base-Base interactions energy: -305.493 where: short stacking energy: -153.225 Base-Backbone interact. energy: 1.079 local terms energy: -152.362093 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -322.472812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.472812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.472812 (E_RNA) where: Base-Base interactions energy: -180.249 where: short stacking energy: -97.643 Base-Backbone interact. energy: -0.867 local terms energy: -141.356788 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -13.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -278.199336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.199336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.199336 (E_RNA) where: Base-Base interactions energy: -162.190 where: short stacking energy: -86.580 Base-Backbone interact. energy: 0.888 local terms energy: -116.897343 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -3.047 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: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -204.962748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.962748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.962748 (E_RNA) where: Base-Base interactions energy: -96.718 where: short stacking energy: -56.563 Base-Backbone interact. energy: -1.557 local terms energy: -106.687440 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -3.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -705.611103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.611103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.611103 (E_RNA) where: Base-Base interactions energy: -475.044 where: short stacking energy: -204.906 Base-Backbone interact. energy: -0.542 local terms energy: -230.024791 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -67.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -668.169331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.169331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.169331 (E_RNA) where: Base-Base interactions energy: -447.508 where: short stacking energy: -190.036 Base-Backbone interact. energy: 0.523 local terms energy: -221.184632 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -60.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -602.720295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.720295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.720295 (E_RNA) where: Base-Base interactions energy: -391.472 where: short stacking energy: -190.584 Base-Backbone interact. energy: -0.516 local terms energy: -210.732298 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -60.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -565.943960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.943960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.943960 (E_RNA) where: Base-Base interactions energy: -378.392 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.171 local terms energy: -187.380833 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -48.753 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: 167 Temperature: 1.100000 Total energy: -524.600760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.600760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.600760 (E_RNA) where: Base-Base interactions energy: -350.071 where: short stacking energy: -144.321 Base-Backbone interact. energy: -1.433 local terms energy: -173.097229 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.912 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: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -444.922553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.922553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.922553 (E_RNA) where: Base-Base interactions energy: -289.735 where: short stacking energy: -124.070 Base-Backbone interact. energy: -1.174 local terms energy: -154.013253 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -30.190 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: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -470.641865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.641865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.641865 (E_RNA) where: Base-Base interactions energy: -316.262 where: short stacking energy: -135.589 Base-Backbone interact. energy: 1.431 local terms energy: -155.810908 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -30.395 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: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -321.370014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.370014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.370014 (E_RNA) where: Base-Base interactions energy: -191.309 where: short stacking energy: -101.077 Base-Backbone interact. energy: -0.525 local terms energy: -129.536092 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -8.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -288.103938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.103938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.103938 (E_RNA) where: Base-Base interactions energy: -164.531 where: short stacking energy: -79.956 Base-Backbone interact. energy: 0.754 local terms energy: -124.327621 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -167.011326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.011326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.011326 (E_RNA) where: Base-Base interactions energy: -75.075 where: short stacking energy: -63.820 Base-Backbone interact. energy: -0.165 local terms energy: -91.771126 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -9.701 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: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -697.154494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.154494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.154494 (E_RNA) where: Base-Base interactions energy: -473.615 where: short stacking energy: -207.201 Base-Backbone interact. energy: -1.225 local terms energy: -222.314318 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -32.959 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: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -667.292351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.292351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.292351 (E_RNA) where: Base-Base interactions energy: -464.815 where: short stacking energy: -221.054 Base-Backbone interact. energy: -0.731 local terms energy: -201.746180 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -65.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -599.629457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.629457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.629457 (E_RNA) where: Base-Base interactions energy: -399.202 where: short stacking energy: -186.858 Base-Backbone interact. energy: -1.022 local terms energy: -199.406108 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -51.649 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: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -585.027592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.027592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.027592 (E_RNA) where: Base-Base interactions energy: -373.019 where: short stacking energy: -185.952 Base-Backbone interact. energy: -0.087 local terms energy: -211.921600 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -60.542 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: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -516.667806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.667806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.667806 (E_RNA) where: Base-Base interactions energy: -354.124 where: short stacking energy: -151.187 Base-Backbone interact. energy: -0.702 local terms energy: -161.842054 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -33.513 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: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -478.230920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.230920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.230920 (E_RNA) where: Base-Base interactions energy: -332.554 where: short stacking energy: -134.796 Base-Backbone interact. energy: -0.633 local terms energy: -145.043758 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -466.317896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.317896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.317896 (E_RNA) where: Base-Base interactions energy: -304.610 where: short stacking energy: -138.929 Base-Backbone interact. energy: -0.845 local terms energy: -160.862740 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -338.112786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.112786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.112786 (E_RNA) where: Base-Base interactions energy: -189.671 where: short stacking energy: -112.284 Base-Backbone interact. energy: -0.589 local terms energy: -147.852945 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -258.836679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.836679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.836679 (E_RNA) where: Base-Base interactions energy: -135.095 where: short stacking energy: -68.561 Base-Backbone interact. energy: 0.421 local terms energy: -124.162562 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -8.038 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: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -174.853603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.853603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.853603 (E_RNA) where: Base-Base interactions energy: -80.899 where: short stacking energy: -63.606 Base-Backbone interact. energy: 1.522 local terms energy: -95.476585 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: 6.535 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: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -693.224465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.224465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.224465 (E_RNA) where: Base-Base interactions energy: -467.929 where: short stacking energy: -202.048 Base-Backbone interact. energy: -1.669 local terms energy: -223.626517 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -66.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -671.453943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.453943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.453943 (E_RNA) where: Base-Base interactions energy: -452.221 where: short stacking energy: -213.487 Base-Backbone interact. energy: -0.700 local terms energy: -218.533554 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -66.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -599.381416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.381416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.381416 (E_RNA) where: Base-Base interactions energy: -400.757 where: short stacking energy: -183.993 Base-Backbone interact. energy: -0.429 local terms energy: -198.194986 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -540.305392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.305392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.305392 (E_RNA) where: Base-Base interactions energy: -365.186 where: short stacking energy: -157.902 Base-Backbone interact. energy: 3.594 local terms energy: -178.712672 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -560.051248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.051248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.051248 (E_RNA) where: Base-Base interactions energy: -364.423 where: short stacking energy: -170.426 Base-Backbone interact. energy: -0.121 local terms energy: -195.507540 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -467.995588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.995588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.995588 (E_RNA) where: Base-Base interactions energy: -313.543 where: short stacking energy: -135.489 Base-Backbone interact. energy: -0.872 local terms energy: -153.581117 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -29.846 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: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -476.690966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.690966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.690966 (E_RNA) where: Base-Base interactions energy: -320.154 where: short stacking energy: -144.736 Base-Backbone interact. energy: 2.014 local terms energy: -158.550742 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -325.325020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.325020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.325020 (E_RNA) where: Base-Base interactions energy: -180.123 where: short stacking energy: -105.921 Base-Backbone interact. energy: -1.357 local terms energy: -143.845278 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -19.281 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: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -275.061855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.061855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.061855 (E_RNA) where: Base-Base interactions energy: -160.981 where: short stacking energy: -89.279 Base-Backbone interact. energy: -0.053 local terms energy: -114.028687 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -164.955318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.955318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.955318 (E_RNA) where: Base-Base interactions energy: -61.951 where: short stacking energy: -54.788 Base-Backbone interact. energy: -0.296 local terms energy: -102.708319 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: 2.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -698.277479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.277479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.277479 (E_RNA) where: Base-Base interactions energy: -487.010 where: short stacking energy: -214.791 Base-Backbone interact. energy: -0.913 local terms energy: -210.354287 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -61.790 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: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -694.525924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.525924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.525924 (E_RNA) where: Base-Base interactions energy: -477.201 where: short stacking energy: -221.629 Base-Backbone interact. energy: 0.943 local terms energy: -218.267481 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -65.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -561.398647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.398647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.398647 (E_RNA) where: Base-Base interactions energy: -372.584 where: short stacking energy: -159.613 Base-Backbone interact. energy: -1.096 local terms energy: -187.717712 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -37.544 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: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -588.768230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.768230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.768230 (E_RNA) where: Base-Base interactions energy: -391.662 where: short stacking energy: -170.684 Base-Backbone interact. energy: -0.869 local terms energy: -196.237279 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -48.325 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: 170 Temperature: 1.100000 Total energy: -578.401300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.401300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.401300 (E_RNA) where: Base-Base interactions energy: -384.365 where: short stacking energy: -187.316 Base-Backbone interact. energy: 0.105 local terms energy: -194.140863 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -56.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -463.162157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.162157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.162157 (E_RNA) where: Base-Base interactions energy: -309.294 where: short stacking energy: -138.432 Base-Backbone interact. energy: -1.464 local terms energy: -152.404747 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -349.673692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.673692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.673692 (E_RNA) where: Base-Base interactions energy: -203.765 where: short stacking energy: -92.849 Base-Backbone interact. energy: -0.673 local terms energy: -145.235405 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -443.898463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.898463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.898463 (E_RNA) where: Base-Base interactions energy: -301.025 where: short stacking energy: -119.935 Base-Backbone interact. energy: -1.102 local terms energy: -141.771419 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -371.434467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.434467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.434467 (E_RNA) where: Base-Base interactions energy: -219.560 where: short stacking energy: -113.984 Base-Backbone interact. energy: 2.771 local terms energy: -154.646235 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -181.589992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.589992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.589992 (E_RNA) where: Base-Base interactions energy: -69.000 where: short stacking energy: -68.173 Base-Backbone interact. energy: -0.649 local terms energy: -111.940723 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -684.612343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.612343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.612343 (E_RNA) where: Base-Base interactions energy: -466.304 where: short stacking energy: -213.635 Base-Backbone interact. energy: -3.408 local terms energy: -214.899729 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -67.881 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: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -675.915349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.915349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.915349 (E_RNA) where: Base-Base interactions energy: -459.212 where: short stacking energy: -211.029 Base-Backbone interact. energy: -1.017 local terms energy: -215.686266 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -66.032 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: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -543.623898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.623898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.623898 (E_RNA) where: Base-Base interactions energy: -370.965 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.170 local terms energy: -172.489472 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -590.310344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.310344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.310344 (E_RNA) where: Base-Base interactions energy: -387.128 where: short stacking energy: -178.493 Base-Backbone interact. energy: -1.589 local terms energy: -201.593262 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -55.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -559.319695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.319695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.319695 (E_RNA) where: Base-Base interactions energy: -388.174 where: short stacking energy: -169.003 Base-Backbone interact. energy: -1.855 local terms energy: -169.290963 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -469.287631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.287631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.287631 (E_RNA) where: Base-Base interactions energy: -300.391 where: short stacking energy: -135.778 Base-Backbone interact. energy: -1.230 local terms energy: -167.666591 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -326.838063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.838063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.838063 (E_RNA) where: Base-Base interactions energy: -171.182 where: short stacking energy: -79.494 Base-Backbone interact. energy: -0.369 local terms energy: -155.287066 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -414.753039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.753039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.753039 (E_RNA) where: Base-Base interactions energy: -267.834 where: short stacking energy: -110.366 Base-Backbone interact. energy: -1.951 local terms energy: -144.968378 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -22.989 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: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -346.368738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.368738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.368738 (E_RNA) where: Base-Base interactions energy: -184.252 where: short stacking energy: -96.229 Base-Backbone interact. energy: -0.132 local terms energy: -161.985226 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -21.830 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: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -177.955804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.955804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.955804 (E_RNA) where: Base-Base interactions energy: -54.179 where: short stacking energy: -41.439 Base-Backbone interact. energy: -1.329 local terms energy: -122.447927 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -691.000730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.000730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.000730 (E_RNA) where: Base-Base interactions energy: -473.069 where: short stacking energy: -216.243 Base-Backbone interact. energy: -1.152 local terms energy: -216.779718 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -67.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -665.962356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.962356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.962356 (E_RNA) where: Base-Base interactions energy: -447.262 where: short stacking energy: -182.642 Base-Backbone interact. energy: -0.605 local terms energy: -218.095155 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -62.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -613.648633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.648633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.648633 (E_RNA) where: Base-Base interactions energy: -409.413 where: short stacking energy: -195.118 Base-Backbone interact. energy: -0.843 local terms energy: -203.392927 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -60.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -537.971959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.971959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.971959 (E_RNA) where: Base-Base interactions energy: -362.559 where: short stacking energy: -155.796 Base-Backbone interact. energy: -0.526 local terms energy: -174.887181 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -38.736 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: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -558.938158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.938158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.938158 (E_RNA) where: Base-Base interactions energy: -381.988 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.302 local terms energy: -176.648560 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -40.278 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: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -455.853007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.853007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.853007 (E_RNA) where: Base-Base interactions energy: -293.789 where: short stacking energy: -125.064 Base-Backbone interact. energy: -1.163 local terms energy: -160.900397 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -28.406 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: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -414.206758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.206758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.206758 (E_RNA) where: Base-Base interactions energy: -275.220 where: short stacking energy: -122.146 Base-Backbone interact. energy: 0.624 local terms energy: -139.610923 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -16.879 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: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -336.935578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.935578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.935578 (E_RNA) where: Base-Base interactions energy: -203.252 where: short stacking energy: -117.240 Base-Backbone interact. energy: 0.243 local terms energy: -133.926416 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -21.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -320.669067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.669067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.669067 (E_RNA) where: Base-Base interactions energy: -170.564 where: short stacking energy: -86.805 Base-Backbone interact. energy: -0.525 local terms energy: -149.579500 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -15.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -231.477502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.477502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.477502 (E_RNA) where: Base-Base interactions energy: -101.190 where: short stacking energy: -62.700 Base-Backbone interact. energy: 2.024 local terms energy: -132.310972 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -699.237247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.237247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.237247 (E_RNA) where: Base-Base interactions energy: -479.076 where: short stacking energy: -221.419 Base-Backbone interact. energy: -1.800 local terms energy: -218.361365 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -65.607 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: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -669.841504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.841504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.841504 (E_RNA) where: Base-Base interactions energy: -468.624 where: short stacking energy: -194.630 Base-Backbone interact. energy: 0.142 local terms energy: -201.359825 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -57.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -640.195770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.195770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.195770 (E_RNA) where: Base-Base interactions energy: -419.117 where: short stacking energy: -210.975 Base-Backbone interact. energy: -0.029 local terms energy: -221.049883 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -65.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -564.213612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.213612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.213612 (E_RNA) where: Base-Base interactions energy: -390.973 where: short stacking energy: -150.181 Base-Backbone interact. energy: -1.747 local terms energy: -171.493016 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -517.404554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.404554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.404554 (E_RNA) where: Base-Base interactions energy: -338.492 where: short stacking energy: -145.676 Base-Backbone interact. energy: 0.224 local terms energy: -179.135589 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -35.151 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: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -440.249915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.249915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.249915 (E_RNA) where: Base-Base interactions energy: -285.506 where: short stacking energy: -124.608 Base-Backbone interact. energy: -0.020 local terms energy: -154.723835 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -436.154007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.154007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.154007 (E_RNA) where: Base-Base interactions energy: -277.818 where: short stacking energy: -133.489 Base-Backbone interact. energy: -0.303 local terms energy: -158.032897 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -30.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -321.528041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.528041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.528041 (E_RNA) where: Base-Base interactions energy: -186.379 where: short stacking energy: -94.864 Base-Backbone interact. energy: -0.337 local terms energy: -134.811729 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -21.275 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: 173 Temperature: 1.300000 Total energy: -314.625686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.625686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.625686 (E_RNA) where: Base-Base interactions energy: -180.923 where: short stacking energy: -100.061 Base-Backbone interact. energy: -0.970 local terms energy: -132.732603 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -230.829341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.829341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.829341 (E_RNA) where: Base-Base interactions energy: -108.630 where: short stacking energy: -58.396 Base-Backbone interact. energy: 0.193 local terms energy: -122.392548 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -0.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -699.225481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.225481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.225481 (E_RNA) where: Base-Base interactions energy: -483.497 where: short stacking energy: -213.779 Base-Backbone interact. energy: -0.341 local terms energy: -215.387480 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -66.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -686.955235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.955235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.955235 (E_RNA) where: Base-Base interactions energy: -457.970 where: short stacking energy: -205.560 Base-Backbone interact. energy: -1.132 local terms energy: -227.853700 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -68.276 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: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -612.964646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.964646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.964646 (E_RNA) where: Base-Base interactions energy: -413.796 where: short stacking energy: -201.262 Base-Backbone interact. energy: -0.387 local terms energy: -198.781425 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -55.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -561.948905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.948905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.948905 (E_RNA) where: Base-Base interactions energy: -391.213 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.397 local terms energy: -170.339641 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -45.132 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: 174 Temperature: 1.100000 Total energy: -520.651875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.651875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.651875 (E_RNA) where: Base-Base interactions energy: -347.586 where: short stacking energy: -144.265 Base-Backbone interact. energy: -1.591 local terms energy: -171.474005 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -32.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -426.534283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.534283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.534283 (E_RNA) where: Base-Base interactions energy: -261.003 where: short stacking energy: -116.438 Base-Backbone interact. energy: -1.337 local terms energy: -164.193827 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -425.666424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.666424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.666424 (E_RNA) where: Base-Base interactions energy: -283.491 where: short stacking energy: -122.418 Base-Backbone interact. energy: -2.257 local terms energy: -139.917887 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -24.228 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: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -336.813445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.813445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.813445 (E_RNA) where: Base-Base interactions energy: -178.592 where: short stacking energy: -103.979 Base-Backbone interact. energy: -1.407 local terms energy: -156.814352 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -307.306718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.306718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.306718 (E_RNA) where: Base-Base interactions energy: -165.211 where: short stacking energy: -89.557 Base-Backbone interact. energy: -0.393 local terms energy: -141.702970 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -21.613 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: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -256.029438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.029438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.029438 (E_RNA) where: Base-Base interactions energy: -142.421 where: short stacking energy: -67.547 Base-Backbone interact. energy: -0.654 local terms energy: -112.954961 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -691.839907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.839907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.839907 (E_RNA) where: Base-Base interactions energy: -477.662 where: short stacking energy: -205.194 Base-Backbone interact. energy: -1.134 local terms energy: -213.043506 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -63.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -687.417206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.417206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.417206 (E_RNA) where: Base-Base interactions energy: -474.456 where: short stacking energy: -221.923 Base-Backbone interact. energy: -1.280 local terms energy: -211.681876 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -64.076 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: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -618.634229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.634229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.634229 (E_RNA) where: Base-Base interactions energy: -407.993 where: short stacking energy: -196.821 Base-Backbone interact. energy: -0.054 local terms energy: -210.587418 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -57.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -544.048316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.048316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.048316 (E_RNA) where: Base-Base interactions energy: -376.044 where: short stacking energy: -159.297 Base-Backbone interact. energy: -1.318 local terms energy: -166.686785 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -38.689 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: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -568.848586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.848586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.848586 (E_RNA) where: Base-Base interactions energy: -396.138 where: short stacking energy: -153.633 Base-Backbone interact. energy: 1.065 local terms energy: -173.776087 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -453.516681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.516681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.516681 (E_RNA) where: Base-Base interactions energy: -292.691 where: short stacking energy: -123.567 Base-Backbone interact. energy: 0.583 local terms energy: -161.409185 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -433.863458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.863458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.863458 (E_RNA) where: Base-Base interactions energy: -275.558 where: short stacking energy: -109.841 Base-Backbone interact. energy: -0.508 local terms energy: -157.797616 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -21.262 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: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -331.099545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.099545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.099545 (E_RNA) where: Base-Base interactions energy: -184.471 where: short stacking energy: -98.683 Base-Backbone interact. energy: -0.041 local terms energy: -146.587381 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -13.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -287.326344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.326344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.326344 (E_RNA) where: Base-Base interactions energy: -159.748 where: short stacking energy: -84.449 Base-Backbone interact. energy: 0.935 local terms energy: -128.513028 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -8.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -237.177484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.177484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.177484 (E_RNA) where: Base-Base interactions energy: -136.699 where: short stacking energy: -75.748 Base-Backbone interact. energy: -0.772 local terms energy: -99.706543 where: bonds (distance) C4'-P energy: -6.594 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -20.232 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: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -688.731929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.731929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.731929 (E_RNA) where: Base-Base interactions energy: -472.095 where: short stacking energy: -207.015 Base-Backbone interact. energy: 0.022 local terms energy: -216.658903 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -63.243 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: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -684.260001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.260001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.260001 (E_RNA) where: Base-Base interactions energy: -455.538 where: short stacking energy: -207.027 Base-Backbone interact. energy: -1.685 local terms energy: -227.036479 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -66.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -611.972695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.972695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.972695 (E_RNA) where: Base-Base interactions energy: -396.339 where: short stacking energy: -189.183 Base-Backbone interact. energy: 1.926 local terms energy: -217.559782 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -34.896 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: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -536.570496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.570496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.570496 (E_RNA) where: Base-Base interactions energy: -368.382 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.833 local terms energy: -167.356383 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -31.207 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: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -560.712017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.712017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.712017 (E_RNA) where: Base-Base interactions energy: -382.298 where: short stacking energy: -153.925 Base-Backbone interact. energy: -0.550 local terms energy: -177.863572 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -47.835 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: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -475.962812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.962812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.962812 (E_RNA) where: Base-Base interactions energy: -314.098 where: short stacking energy: -145.188 Base-Backbone interact. energy: 2.717 local terms energy: -164.581657 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -33.538 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: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -413.403176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.403176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.403176 (E_RNA) where: Base-Base interactions energy: -269.856 where: short stacking energy: -112.933 Base-Backbone interact. energy: -0.332 local terms energy: -143.215435 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -19.162 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: 176 Temperature: 1.250000 Total energy: -330.384645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.384645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.384645 (E_RNA) where: Base-Base interactions energy: -197.212 where: short stacking energy: -111.158 Base-Backbone interact. energy: -0.652 local terms energy: -132.520960 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -22.054 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: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -237.049967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.049967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.049967 (E_RNA) where: Base-Base interactions energy: -112.214 where: short stacking energy: -70.852 Base-Backbone interact. energy: 0.917 local terms energy: -125.753279 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -5.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -287.441743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.441743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.441743 (E_RNA) where: Base-Base interactions energy: -161.405 where: short stacking energy: -74.137 Base-Backbone interact. energy: -1.301 local terms energy: -124.735248 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -9.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -689.500420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.500420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.500420 (E_RNA) where: Base-Base interactions energy: -481.215 where: short stacking energy: -205.025 Base-Backbone interact. energy: -0.988 local terms energy: -207.296785 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -63.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -681.268607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.268607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.268607 (E_RNA) where: Base-Base interactions energy: -460.824 where: short stacking energy: -218.970 Base-Backbone interact. energy: -0.609 local terms energy: -219.836354 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -67.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -620.352952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.352952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.352952 (E_RNA) where: Base-Base interactions energy: -403.028 where: short stacking energy: -193.416 Base-Backbone interact. energy: 0.701 local terms energy: -218.025870 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -58.110 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: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -553.829887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.829887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.829887 (E_RNA) where: Base-Base interactions energy: -367.959 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.568 local terms energy: -185.303061 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -530.241703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.241703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.241703 (E_RNA) where: Base-Base interactions energy: -358.217 where: short stacking energy: -147.172 Base-Backbone interact. energy: -0.810 local terms energy: -171.214331 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -435.265965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.265965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.265965 (E_RNA) where: Base-Base interactions energy: -284.363 where: short stacking energy: -129.281 Base-Backbone interact. energy: -1.106 local terms energy: -149.796682 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -435.505854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.505854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.505854 (E_RNA) where: Base-Base interactions energy: -288.510 where: short stacking energy: -130.939 Base-Backbone interact. energy: -0.792 local terms energy: -146.203484 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -318.688093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.688093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.688093 (E_RNA) where: Base-Base interactions energy: -159.936 where: short stacking energy: -88.976 Base-Backbone interact. energy: 1.376 local terms energy: -160.128570 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -26.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -250.684053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.684053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.684053 (E_RNA) where: Base-Base interactions energy: -120.285 where: short stacking energy: -72.270 Base-Backbone interact. energy: -1.579 local terms energy: -128.820174 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -12.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -288.634799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.634799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.634799 (E_RNA) where: Base-Base interactions energy: -160.729 where: short stacking energy: -84.054 Base-Backbone interact. energy: -0.573 local terms energy: -127.333373 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -15.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -699.045958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.045958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.045958 (E_RNA) where: Base-Base interactions energy: -484.020 where: short stacking energy: -204.502 Base-Backbone interact. energy: -1.306 local terms energy: -213.719991 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -67.380 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: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -675.068046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.068046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.068046 (E_RNA) where: Base-Base interactions energy: -459.580 where: short stacking energy: -212.880 Base-Backbone interact. energy: -2.285 local terms energy: -213.202919 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -69.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -637.348839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.348839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.348839 (E_RNA) where: Base-Base interactions energy: -427.721 where: short stacking energy: -204.001 Base-Backbone interact. energy: -0.636 local terms energy: -208.991470 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -60.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -561.677624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.677624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.677624 (E_RNA) where: Base-Base interactions energy: -386.873 where: short stacking energy: -160.095 Base-Backbone interact. energy: -2.262 local terms energy: -172.542689 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -43.285 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: 178 Temperature: 1.100000 Total energy: -560.378667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.378667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.378667 (E_RNA) where: Base-Base interactions energy: -377.326 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.664 local terms energy: -182.388499 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -43.937 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: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -448.771698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.771698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.771698 (E_RNA) where: Base-Base interactions energy: -306.497 where: short stacking energy: -133.120 Base-Backbone interact. energy: -0.361 local terms energy: -141.914002 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -463.701062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.701062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.701062 (E_RNA) where: Base-Base interactions energy: -308.358 where: short stacking energy: -112.352 Base-Backbone interact. energy: -2.744 local terms energy: -152.599526 where: bonds (distance) C4'-P energy: -35.449 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -319.891176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.891176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.891176 (E_RNA) where: Base-Base interactions energy: -180.685 where: short stacking energy: -101.793 Base-Backbone interact. energy: 1.780 local terms energy: -140.985953 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -9.542 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: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -290.913253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.913253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.913253 (E_RNA) where: Base-Base interactions energy: -166.472 where: short stacking energy: -69.243 Base-Backbone interact. energy: -0.527 local terms energy: -123.914782 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -1.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -238.069133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.069133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.069133 (E_RNA) where: Base-Base interactions energy: -122.250 where: short stacking energy: -80.888 Base-Backbone interact. energy: -2.398 local terms energy: -113.420272 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -1.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -697.615972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.615972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.615972 (E_RNA) where: Base-Base interactions energy: -475.489 where: short stacking energy: -202.381 Base-Backbone interact. energy: -0.777 local terms energy: -221.350043 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -65.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -675.134725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.134725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.134725 (E_RNA) where: Base-Base interactions energy: -454.476 where: short stacking energy: -208.897 Base-Backbone interact. energy: -0.443 local terms energy: -220.215974 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -33.871 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: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -613.563380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.563380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.563380 (E_RNA) where: Base-Base interactions energy: -408.066 where: short stacking energy: -204.948 Base-Backbone interact. energy: -2.393 local terms energy: -203.104377 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -63.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -538.836643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.836643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.836643 (E_RNA) where: Base-Base interactions energy: -356.439 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.366 local terms energy: -182.031850 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -46.964 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: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -572.383592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.383592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.383592 (E_RNA) where: Base-Base interactions energy: -384.837 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.530 local terms energy: -187.015913 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -520.556195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.556195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.556195 (E_RNA) where: Base-Base interactions energy: -338.586 where: short stacking energy: -151.288 Base-Backbone interact. energy: -0.149 local terms energy: -181.821860 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -47.655 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: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -438.363724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.363724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.363724 (E_RNA) where: Base-Base interactions energy: -276.228 where: short stacking energy: -124.801 Base-Backbone interact. energy: -0.161 local terms energy: -161.974901 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -29.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -404.029854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.029854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.029854 (E_RNA) where: Base-Base interactions energy: -243.669 where: short stacking energy: -116.498 Base-Backbone interact. energy: -0.444 local terms energy: -159.916694 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -285.306199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.306199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.306199 (E_RNA) where: Base-Base interactions energy: -161.465 where: short stacking energy: -77.371 Base-Backbone interact. energy: -0.852 local terms energy: -122.988870 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -6.906 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: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -221.362836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.362836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.362836 (E_RNA) where: Base-Base interactions energy: -107.070 where: short stacking energy: -64.152 Base-Backbone interact. energy: -0.847 local terms energy: -113.445576 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -4.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -687.660021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.660021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.660021 (E_RNA) where: Base-Base interactions energy: -461.853 where: short stacking energy: -218.413 Base-Backbone interact. energy: -0.517 local terms energy: -225.290092 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -70.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -672.295534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.295534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.295534 (E_RNA) where: Base-Base interactions energy: -463.860 where: short stacking energy: -204.428 Base-Backbone interact. energy: -1.161 local terms energy: -207.273997 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -60.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -628.342517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.342517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.342517 (E_RNA) where: Base-Base interactions energy: -413.758 where: short stacking energy: -210.378 Base-Backbone interact. energy: -0.471 local terms energy: -214.113564 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -65.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -550.934335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.934335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.934335 (E_RNA) where: Base-Base interactions energy: -374.336 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.276 local terms energy: -176.322195 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -43.796 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: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -551.941998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.941998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.941998 (E_RNA) where: Base-Base interactions energy: -374.183 where: short stacking energy: -150.702 Base-Backbone interact. energy: -0.173 local terms energy: -177.585707 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -515.852582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.852582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.852582 (E_RNA) where: Base-Base interactions energy: -342.791 where: short stacking energy: -136.339 Base-Backbone interact. energy: -0.189 local terms energy: -172.873440 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -33.512 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: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -384.354416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.354416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.354416 (E_RNA) where: Base-Base interactions energy: -231.580 where: short stacking energy: -115.821 Base-Backbone interact. energy: -1.939 local terms energy: -150.835216 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -24.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -421.154025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.154025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.154025 (E_RNA) where: Base-Base interactions energy: -263.937 where: short stacking energy: -119.452 Base-Backbone interact. energy: 0.113 local terms energy: -157.329528 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -242.343583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.343583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.343583 (E_RNA) where: Base-Base interactions energy: -136.765 where: short stacking energy: -82.276 Base-Backbone interact. energy: -0.110 local terms energy: -105.469052 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -179.221329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.221329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.221329 (E_RNA) where: Base-Base interactions energy: -71.191 where: short stacking energy: -50.185 Base-Backbone interact. energy: -1.084 local terms energy: -106.946373 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: 6.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -692.823275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.823275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.823275 (E_RNA) where: Base-Base interactions energy: -471.262 where: short stacking energy: -221.356 Base-Backbone interact. energy: -1.555 local terms energy: -220.006869 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -69.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -628.674848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.674848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.674848 (E_RNA) where: Base-Base interactions energy: -410.326 where: short stacking energy: -199.539 Base-Backbone interact. energy: -0.040 local terms energy: -218.308016 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -62.050 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: 181 Temperature: 1.000000 Total energy: -664.423537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.423537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.423537 (E_RNA) where: Base-Base interactions energy: -457.084 where: short stacking energy: -200.291 Base-Backbone interact. energy: -1.934 local terms energy: -205.405327 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -61.130 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: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -573.799854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.799854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.799854 (E_RNA) where: Base-Base interactions energy: -381.433 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.613 local terms energy: -191.753184 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -542.782260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.782260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.782260 (E_RNA) where: Base-Base interactions energy: -373.402 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.052 local terms energy: -169.327556 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -28.195 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: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -489.424998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.424998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.424998 (E_RNA) where: Base-Base interactions energy: -332.774 where: short stacking energy: -138.733 Base-Backbone interact. energy: -1.406 local terms energy: -155.245307 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -36.178 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: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -385.885178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.885178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.885178 (E_RNA) where: Base-Base interactions energy: -237.324 where: short stacking energy: -122.457 Base-Backbone interact. energy: -1.157 local terms energy: -147.404460 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -23.266 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: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -425.009809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.009809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.009809 (E_RNA) where: Base-Base interactions energy: -264.978 where: short stacking energy: -121.028 Base-Backbone interact. energy: -1.470 local terms energy: -158.561061 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -26.160 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: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -260.398032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.398032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.398032 (E_RNA) where: Base-Base interactions energy: -135.453 where: short stacking energy: -74.895 Base-Backbone interact. energy: 0.686 local terms energy: -125.631417 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -8.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -182.778560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.778560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.778560 (E_RNA) where: Base-Base interactions energy: -76.298 where: short stacking energy: -72.055 Base-Backbone interact. energy: 2.602 local terms energy: -109.082474 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -10.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -688.425389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.425389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.425389 (E_RNA) where: Base-Base interactions energy: -475.337 where: short stacking energy: -227.601 Base-Backbone interact. energy: -0.197 local terms energy: -212.891229 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -68.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -632.944016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.944016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.944016 (E_RNA) where: Base-Base interactions energy: -417.524 where: short stacking energy: -207.200 Base-Backbone interact. energy: -0.677 local terms energy: -214.743105 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -62.151 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: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -674.956452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.956452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.956452 (E_RNA) where: Base-Base interactions energy: -464.004 where: short stacking energy: -197.947 Base-Backbone interact. energy: -0.964 local terms energy: -209.988458 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -64.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -572.373166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.373166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.373166 (E_RNA) where: Base-Base interactions energy: -374.313 where: short stacking energy: -169.123 Base-Backbone interact. energy: -0.040 local terms energy: -198.019510 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -45.261 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -51.644 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: 182 Temperature: 1.100000 Total energy: -553.241333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.241333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.241333 (E_RNA) where: Base-Base interactions energy: -365.162 where: short stacking energy: -151.427 Base-Backbone interact. energy: -2.863 local terms energy: -185.217277 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -515.130004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.130004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.130004 (E_RNA) where: Base-Base interactions energy: -347.222 where: short stacking energy: -141.172 Base-Backbone interact. energy: -0.627 local terms energy: -167.280072 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -404.609796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.609796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.609796 (E_RNA) where: Base-Base interactions energy: -263.815 where: short stacking energy: -111.391 Base-Backbone interact. energy: -1.088 local terms energy: -139.706970 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -379.925358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.925358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.925358 (E_RNA) where: Base-Base interactions energy: -231.821 where: short stacking energy: -101.760 Base-Backbone interact. energy: -0.729 local terms energy: -147.375178 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -22.651 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: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -263.759533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.759533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.759533 (E_RNA) where: Base-Base interactions energy: -143.958 where: short stacking energy: -83.577 Base-Backbone interact. energy: -0.979 local terms energy: -118.822054 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -9.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -201.396564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.396564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.396564 (E_RNA) where: Base-Base interactions energy: -90.873 where: short stacking energy: -61.099 Base-Backbone interact. energy: -0.795 local terms energy: -109.728526 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -0.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -696.006274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.006274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.006274 (E_RNA) where: Base-Base interactions energy: -469.836 where: short stacking energy: -217.000 Base-Backbone interact. energy: -0.730 local terms energy: -225.440514 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -67.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -668.432598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.432598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.432598 (E_RNA) where: Base-Base interactions energy: -455.632 where: short stacking energy: -199.502 Base-Backbone interact. energy: -1.508 local terms energy: -211.292878 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -63.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -621.530537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.530537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.530537 (E_RNA) where: Base-Base interactions energy: -408.557 where: short stacking energy: -193.758 Base-Backbone interact. energy: -0.536 local terms energy: -212.437888 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -57.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -538.038801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.038801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.038801 (E_RNA) where: Base-Base interactions energy: -353.643 where: short stacking energy: -150.114 Base-Backbone interact. energy: 0.661 local terms energy: -185.056991 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -35.526 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: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -545.989734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.989734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.989734 (E_RNA) where: Base-Base interactions energy: -367.331 where: short stacking energy: -150.017 Base-Backbone interact. energy: -1.177 local terms energy: -177.481830 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -509.915586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.915586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.915586 (E_RNA) where: Base-Base interactions energy: -331.249 where: short stacking energy: -143.175 Base-Backbone interact. energy: -1.555 local terms energy: -177.111529 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -418.297811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.297811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.297811 (E_RNA) where: Base-Base interactions energy: -261.498 where: short stacking energy: -122.369 Base-Backbone interact. energy: -1.107 local terms energy: -155.692825 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -29.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -396.647003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.647003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.647003 (E_RNA) where: Base-Base interactions energy: -234.551 where: short stacking energy: -111.941 Base-Backbone interact. energy: -0.355 local terms energy: -161.740770 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -238.123151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.123151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.123151 (E_RNA) where: Base-Base interactions energy: -128.153 where: short stacking energy: -67.592 Base-Backbone interact. energy: -2.129 local terms energy: -107.841319 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: 4.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -161.636998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.636998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.636998 (E_RNA) where: Base-Base interactions energy: -51.175 where: short stacking energy: -49.863 Base-Backbone interact. energy: 2.098 local terms energy: -112.560728 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: 4.144 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: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -695.730173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.730173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.730173 (E_RNA) where: Base-Base interactions energy: -470.000 where: short stacking energy: -220.286 Base-Backbone interact. energy: 1.490 local terms energy: -227.219470 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -66.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -659.154106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.154106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.154106 (E_RNA) where: Base-Base interactions energy: -452.207 where: short stacking energy: -202.553 Base-Backbone interact. energy: -0.025 local terms energy: -206.922621 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -58.658 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: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -620.947866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.947866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.947866 (E_RNA) where: Base-Base interactions energy: -406.481 where: short stacking energy: -195.019 Base-Backbone interact. energy: 0.393 local terms energy: -214.859686 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -60.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -555.658908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.658908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.658908 (E_RNA) where: Base-Base interactions energy: -371.536 where: short stacking energy: -182.146 Base-Backbone interact. energy: 1.169 local terms energy: -185.292352 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -528.626735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.626735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.626735 (E_RNA) where: Base-Base interactions energy: -357.532 where: short stacking energy: -150.499 Base-Backbone interact. energy: -1.375 local terms energy: -169.719795 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -507.642563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.642563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.642563 (E_RNA) where: Base-Base interactions energy: -345.729 where: short stacking energy: -150.440 Base-Backbone interact. energy: -0.988 local terms energy: -160.925476 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -38.840 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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -422.195835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.195835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.195835 (E_RNA) where: Base-Base interactions energy: -276.283 where: short stacking energy: -127.738 Base-Backbone interact. energy: 0.957 local terms energy: -146.870370 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -365.667045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.667045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.667045 (E_RNA) where: Base-Base interactions energy: -229.526 where: short stacking energy: -110.921 Base-Backbone interact. energy: -0.512 local terms energy: -135.628821 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -22.444 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: 184 Temperature: 1.300000 Total energy: -198.449856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.449856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.449856 (E_RNA) where: Base-Base interactions energy: -84.783 where: short stacking energy: -51.200 Base-Backbone interact. energy: 0.446 local terms energy: -114.112782 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: 4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -181.026838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.026838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.026838 (E_RNA) where: Base-Base interactions energy: -58.491 where: short stacking energy: -54.289 Base-Backbone interact. energy: 0.800 local terms energy: -123.335877 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: 1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -693.839853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.839853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.839853 (E_RNA) where: Base-Base interactions energy: -470.549 where: short stacking energy: -218.095 Base-Backbone interact. energy: 0.281 local terms energy: -223.572029 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -72.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -667.248658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.248658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.248658 (E_RNA) where: Base-Base interactions energy: -456.747 where: short stacking energy: -201.343 Base-Backbone interact. energy: -1.687 local terms energy: -208.814986 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -57.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -603.046532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.046532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.046532 (E_RNA) where: Base-Base interactions energy: -417.379 where: short stacking energy: -192.158 Base-Backbone interact. energy: -0.490 local terms energy: -185.177138 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -53.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -579.954169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.954169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.954169 (E_RNA) where: Base-Base interactions energy: -395.441 where: short stacking energy: -177.157 Base-Backbone interact. energy: -1.696 local terms energy: -182.817962 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -44.888 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: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -543.311504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.311504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.311504 (E_RNA) where: Base-Base interactions energy: -372.139 where: short stacking energy: -143.630 Base-Backbone interact. energy: -0.710 local terms energy: -170.463076 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -31.190 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: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -473.931755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.931755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.931755 (E_RNA) where: Base-Base interactions energy: -298.737 where: short stacking energy: -129.636 Base-Backbone interact. energy: -0.667 local terms energy: -174.527800 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -35.650 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: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -438.176660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.176660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.176660 (E_RNA) where: Base-Base interactions energy: -278.064 where: short stacking energy: -119.417 Base-Backbone interact. energy: 1.140 local terms energy: -161.252539 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -358.086368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.086368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.086368 (E_RNA) where: Base-Base interactions energy: -217.102 where: short stacking energy: -95.991 Base-Backbone interact. energy: -0.592 local terms energy: -140.391724 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -13.092 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: 185 Temperature: 1.300000 Total energy: -203.011561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.011561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.011561 (E_RNA) where: Base-Base interactions energy: -91.202 where: short stacking energy: -70.934 Base-Backbone interact. energy: -1.001 local terms energy: -110.808577 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -6.174 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: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -181.937697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.937697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.937697 (E_RNA) where: Base-Base interactions energy: -74.458 where: short stacking energy: -62.157 Base-Backbone interact. energy: -0.206 local terms energy: -107.273995 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: 5.772 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: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -681.825022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.825022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.825022 (E_RNA) where: Base-Base interactions energy: -463.075 where: short stacking energy: -202.687 Base-Backbone interact. energy: -1.448 local terms energy: -217.301846 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -61.594 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: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -679.355868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.355868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.355868 (E_RNA) where: Base-Base interactions energy: -461.462 where: short stacking energy: -192.506 Base-Backbone interact. energy: -0.334 local terms energy: -217.560429 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -61.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -628.681615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.681615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.681615 (E_RNA) where: Base-Base interactions energy: -420.752 where: short stacking energy: -210.380 Base-Backbone interact. energy: -0.006 local terms energy: -207.923948 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -68.459 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: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -560.323275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.323275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.323275 (E_RNA) where: Base-Base interactions energy: -395.338 where: short stacking energy: -165.819 Base-Backbone interact. energy: 0.525 local terms energy: -165.510273 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -541.812527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.812527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.812527 (E_RNA) where: Base-Base interactions energy: -369.996 where: short stacking energy: -168.257 Base-Backbone interact. energy: -0.221 local terms energy: -171.595182 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -37.992 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: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -480.272755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.272755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.272755 (E_RNA) where: Base-Base interactions energy: -315.252 where: short stacking energy: -136.312 Base-Backbone interact. energy: 0.716 local terms energy: -165.737616 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -433.907406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.907406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.907406 (E_RNA) where: Base-Base interactions energy: -285.664 where: short stacking energy: -122.190 Base-Backbone interact. energy: 0.857 local terms energy: -149.099863 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -26.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -336.323263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.323263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.323263 (E_RNA) where: Base-Base interactions energy: -214.755 where: short stacking energy: -109.327 Base-Backbone interact. energy: -0.251 local terms energy: -121.317002 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -17.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -287.020742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.020742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.020742 (E_RNA) where: Base-Base interactions energy: -158.707 where: short stacking energy: -82.267 Base-Backbone interact. energy: 1.827 local terms energy: -130.141001 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -6.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -164.276643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.276643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.276643 (E_RNA) where: Base-Base interactions energy: -43.870 where: short stacking energy: -41.944 Base-Backbone interact. energy: -1.035 local terms energy: -119.372448 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: 8.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -681.946068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.946068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.946068 (E_RNA) where: Base-Base interactions energy: -464.839 where: short stacking energy: -207.750 Base-Backbone interact. energy: -1.006 local terms energy: -216.101077 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -65.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -686.564703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.564703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.564703 (E_RNA) where: Base-Base interactions energy: -468.610 where: short stacking energy: -204.117 Base-Backbone interact. energy: -1.214 local terms energy: -216.740697 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -60.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -603.786958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.786958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.786958 (E_RNA) where: Base-Base interactions energy: -402.470 where: short stacking energy: -180.232 Base-Backbone interact. energy: -0.124 local terms energy: -201.192953 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -54.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -533.672939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.672939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.672939 (E_RNA) where: Base-Base interactions energy: -346.179 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.592 local terms energy: -186.901617 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -44.331 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: 187 Temperature: 1.100000 Total energy: -530.437360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.437360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.437360 (E_RNA) where: Base-Base interactions energy: -362.687 where: short stacking energy: -148.732 Base-Backbone interact. energy: 0.020 local terms energy: -167.769958 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -490.026970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.026970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.026970 (E_RNA) where: Base-Base interactions energy: -320.910 where: short stacking energy: -142.104 Base-Backbone interact. energy: -0.227 local terms energy: -168.890098 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -36.271 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: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -421.863349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.863349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.863349 (E_RNA) where: Base-Base interactions energy: -266.237 where: short stacking energy: -118.239 Base-Backbone interact. energy: 2.046 local terms energy: -157.671747 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -21.706 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: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -306.267427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.267427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.267427 (E_RNA) where: Base-Base interactions energy: -169.266 where: short stacking energy: -90.633 Base-Backbone interact. energy: -1.150 local terms energy: -135.851393 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -11.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -329.458617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.458617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.458617 (E_RNA) where: Base-Base interactions energy: -179.087 where: short stacking energy: -98.777 Base-Backbone interact. energy: -0.273 local terms energy: -150.098894 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -171.787194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.787194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.787194 (E_RNA) where: Base-Base interactions energy: -60.363 where: short stacking energy: -59.634 Base-Backbone interact. energy: 0.417 local terms energy: -111.841605 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -2.317 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: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -682.616701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.616701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.616701 (E_RNA) where: Base-Base interactions energy: -470.084 where: short stacking energy: -192.609 Base-Backbone interact. energy: -0.178 local terms energy: -212.355129 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -62.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -672.055870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.055870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.055870 (E_RNA) where: Base-Base interactions energy: -448.141 where: short stacking energy: -197.095 Base-Backbone interact. energy: -0.760 local terms energy: -223.154292 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -63.740 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: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -589.665619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.665619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.665619 (E_RNA) where: Base-Base interactions energy: -393.943 where: short stacking energy: -185.298 Base-Backbone interact. energy: 1.454 local terms energy: -197.176703 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -548.017983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.017983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.017983 (E_RNA) where: Base-Base interactions energy: -367.223 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.782 local terms energy: -180.013060 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -24.927 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: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -554.123590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.123590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.123590 (E_RNA) where: Base-Base interactions energy: -370.316 where: short stacking energy: -144.270 Base-Backbone interact. energy: -2.850 local terms energy: -180.957385 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -522.008265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.008265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.008265 (E_RNA) where: Base-Base interactions energy: -342.992 where: short stacking energy: -141.375 Base-Backbone interact. energy: -0.995 local terms energy: -178.020886 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -442.340519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.340519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.340519 (E_RNA) where: Base-Base interactions energy: -290.322 where: short stacking energy: -129.483 Base-Backbone interact. energy: 3.539 local terms energy: -155.557348 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -311.725200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.725200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.725200 (E_RNA) where: Base-Base interactions energy: -181.758 where: short stacking energy: -88.806 Base-Backbone interact. energy: -0.465 local terms energy: -129.501955 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -15.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -331.652019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.652019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.652019 (E_RNA) where: Base-Base interactions energy: -177.608 where: short stacking energy: -86.673 Base-Backbone interact. energy: 0.065 local terms energy: -154.109009 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -16.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -179.830367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.830367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.830367 (E_RNA) where: Base-Base interactions energy: -71.619 where: short stacking energy: -52.837 Base-Backbone interact. energy: -0.577 local terms energy: -107.634053 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -6.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -688.290321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.290321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.290321 (E_RNA) where: Base-Base interactions energy: -466.230 where: short stacking energy: -201.042 Base-Backbone interact. energy: -1.489 local terms energy: -220.571477 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -61.231 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: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -687.076017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.076017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.076017 (E_RNA) where: Base-Base interactions energy: -471.616 where: short stacking energy: -206.729 Base-Backbone interact. energy: -1.036 local terms energy: -214.424053 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -64.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -593.390516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.390516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.390516 (E_RNA) where: Base-Base interactions energy: -392.877 where: short stacking energy: -183.538 Base-Backbone interact. energy: 0.889 local terms energy: -201.402833 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -545.231192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.231192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.231192 (E_RNA) where: Base-Base interactions energy: -376.683 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.342 local terms energy: -168.206568 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -554.569625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.569625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.569625 (E_RNA) where: Base-Base interactions energy: -373.353 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.770 local terms energy: -180.446846 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -524.672004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.672004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.672004 (E_RNA) where: Base-Base interactions energy: -350.030 where: short stacking energy: -162.431 Base-Backbone interact. energy: -1.157 local terms energy: -173.484946 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -422.612659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.612659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.612659 (E_RNA) where: Base-Base interactions energy: -265.717 where: short stacking energy: -123.493 Base-Backbone interact. energy: -2.195 local terms energy: -154.700420 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -328.643634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.643634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.643634 (E_RNA) where: Base-Base interactions energy: -185.740 where: short stacking energy: -95.378 Base-Backbone interact. energy: 0.432 local terms energy: -143.335809 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -14.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -295.048290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.048290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.048290 (E_RNA) where: Base-Base interactions energy: -156.973 where: short stacking energy: -95.897 Base-Backbone interact. energy: -0.642 local terms energy: -137.433463 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -12.046 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: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -175.960497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.960497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.960497 (E_RNA) where: Base-Base interactions energy: -81.216 where: short stacking energy: -49.084 Base-Backbone interact. energy: -0.759 local terms energy: -93.985130 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: 7.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -700.229442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.229442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.229442 (E_RNA) where: Base-Base interactions energy: -465.657 where: short stacking energy: -212.313 Base-Backbone interact. energy: -1.017 local terms energy: -233.555849 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -36.594 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: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -685.419553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.419553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.419553 (E_RNA) where: Base-Base interactions energy: -469.558 where: short stacking energy: -217.788 Base-Backbone interact. energy: -0.573 local terms energy: -215.288765 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -67.396 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: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -601.006044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.006044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.006044 (E_RNA) where: Base-Base interactions energy: -399.327 where: short stacking energy: -180.283 Base-Backbone interact. energy: -1.324 local terms energy: -200.354946 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -58.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -549.157115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.157115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.157115 (E_RNA) where: Base-Base interactions energy: -365.649 where: short stacking energy: -157.441 Base-Backbone interact. energy: -1.132 local terms energy: -182.375823 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -27.818 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: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -516.930194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.930194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.930194 (E_RNA) where: Base-Base interactions energy: -354.507 where: short stacking energy: -140.991 Base-Backbone interact. energy: 1.871 local terms energy: -164.294345 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -527.389934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.389934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.389934 (E_RNA) where: Base-Base interactions energy: -364.301 where: short stacking energy: -148.408 Base-Backbone interact. energy: 0.096 local terms energy: -163.185585 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -23.719 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: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -418.437041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.437041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.437041 (E_RNA) where: Base-Base interactions energy: -256.965 where: short stacking energy: -113.835 Base-Backbone interact. energy: -1.642 local terms energy: -159.830557 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -333.322229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.322229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.322229 (E_RNA) where: Base-Base interactions energy: -199.676 where: short stacking energy: -95.169 Base-Backbone interact. energy: -3.908 local terms energy: -129.738790 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -314.799225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.799225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.799225 (E_RNA) where: Base-Base interactions energy: -185.339 where: short stacking energy: -112.435 Base-Backbone interact. energy: -0.102 local terms energy: -129.357949 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -179.100940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.100940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.100940 (E_RNA) where: Base-Base interactions energy: -74.519 where: short stacking energy: -55.067 Base-Backbone interact. energy: 2.405 local terms energy: -106.986911 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -1.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -685.980832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.980832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.980832 (E_RNA) where: Base-Base interactions energy: -473.387 where: short stacking energy: -211.873 Base-Backbone interact. energy: -1.848 local terms energy: -210.745674 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -64.994 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: 191 Temperature: 0.950000 Total energy: -678.434843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.434843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.434843 (E_RNA) where: Base-Base interactions energy: -456.785 where: short stacking energy: -206.150 Base-Backbone interact. energy: -0.960 local terms energy: -220.689813 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -66.396 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: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -628.109824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.109824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.109824 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -191.363 Base-Backbone interact. energy: -0.645 local terms energy: -200.787749 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -61.049 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: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -561.845632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.845632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.845632 (E_RNA) where: Base-Base interactions energy: -380.477 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.253 local terms energy: -181.116443 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -47.856 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: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -528.124878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.124878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.124878 (E_RNA) where: Base-Base interactions energy: -359.827 where: short stacking energy: -151.304 Base-Backbone interact. energy: 0.361 local terms energy: -168.658642 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -22.947 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: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -525.106751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.106751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.106751 (E_RNA) where: Base-Base interactions energy: -364.991 where: short stacking energy: -153.713 Base-Backbone interact. energy: 0.241 local terms energy: -160.356082 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -41.523 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: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -452.920497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.920497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.920497 (E_RNA) where: Base-Base interactions energy: -306.660 where: short stacking energy: -132.398 Base-Backbone interact. energy: 0.936 local terms energy: -147.197304 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -29.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -330.298947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.298947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.298947 (E_RNA) where: Base-Base interactions energy: -193.752 where: short stacking energy: -98.289 Base-Backbone interact. energy: -1.944 local terms energy: -134.602909 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -17.353 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: 191 Temperature: 1.300000 Total energy: -350.534776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.534776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.534776 (E_RNA) where: Base-Base interactions energy: -215.339 where: short stacking energy: -84.267 Base-Backbone interact. energy: -0.365 local terms energy: -134.831127 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -168.452639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.452639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.452639 (E_RNA) where: Base-Base interactions energy: -52.576 where: short stacking energy: -45.827 Base-Backbone interact. energy: 2.271 local terms energy: -118.147639 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: 2.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -696.295041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.295041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.295041 (E_RNA) where: Base-Base interactions energy: -484.098 where: short stacking energy: -216.996 Base-Backbone interact. energy: 0.942 local terms energy: -213.139111 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -63.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -674.802951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.802951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.802951 (E_RNA) where: Base-Base interactions energy: -470.782 where: short stacking energy: -202.284 Base-Backbone interact. energy: -1.206 local terms energy: -202.814680 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -60.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -614.993301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.993301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.993301 (E_RNA) where: Base-Base interactions energy: -404.612 where: short stacking energy: -184.985 Base-Backbone interact. energy: -0.060 local terms energy: -210.322049 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -54.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -561.578742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.578742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.578742 (E_RNA) where: Base-Base interactions energy: -382.551 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.715 local terms energy: -178.312854 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -42.061 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: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -530.547205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.547205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.547205 (E_RNA) where: Base-Base interactions energy: -347.431 where: short stacking energy: -154.458 Base-Backbone interact. energy: -0.206 local terms energy: -182.910816 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -41.802 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: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -550.881608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.881608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.881608 (E_RNA) where: Base-Base interactions energy: -362.948 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.873 local terms energy: -187.060876 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -41.963 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -441.580685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.580685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.580685 (E_RNA) where: Base-Base interactions energy: -280.689 where: short stacking energy: -128.453 Base-Backbone interact. energy: -0.683 local terms energy: -160.208542 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -25.349 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: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -342.823079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.823079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.823079 (E_RNA) where: Base-Base interactions energy: -204.940 where: short stacking energy: -101.275 Base-Backbone interact. energy: 5.338 local terms energy: -143.221221 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -17.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -346.821163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.821163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.821163 (E_RNA) where: Base-Base interactions energy: -198.831 where: short stacking energy: -103.247 Base-Backbone interact. energy: -0.947 local terms energy: -147.042290 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -175.121298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.121298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.121298 (E_RNA) where: Base-Base interactions energy: -57.083 where: short stacking energy: -47.582 Base-Backbone interact. energy: 0.358 local terms energy: -118.396095 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: 4.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -705.222818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.222818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.222818 (E_RNA) where: Base-Base interactions energy: -482.544 where: short stacking energy: -216.368 Base-Backbone interact. energy: -2.437 local terms energy: -220.241739 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -66.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -689.362106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.362106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.362106 (E_RNA) where: Base-Base interactions energy: -471.214 where: short stacking energy: -200.156 Base-Backbone interact. energy: -1.698 local terms energy: -216.449912 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -65.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -629.730341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.730341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.730341 (E_RNA) where: Base-Base interactions energy: -420.436 where: short stacking energy: -203.101 Base-Backbone interact. energy: -0.041 local terms energy: -209.253730 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -21.791 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: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -552.941495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.941495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.941495 (E_RNA) where: Base-Base interactions energy: -370.255 where: short stacking energy: -153.161 Base-Backbone interact. energy: 0.265 local terms energy: -182.951979 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -541.101533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.101533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.101533 (E_RNA) where: Base-Base interactions energy: -380.083 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.255 local terms energy: -160.764164 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -485.521216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.521216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.521216 (E_RNA) where: Base-Base interactions energy: -322.199 where: short stacking energy: -136.158 Base-Backbone interact. energy: -0.454 local terms energy: -162.868579 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -26.427 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: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -429.731815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.731815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.731815 (E_RNA) where: Base-Base interactions energy: -285.049 where: short stacking energy: -122.516 Base-Backbone interact. energy: -0.431 local terms energy: -144.251390 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -25.212 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: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -318.083278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.083278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.083278 (E_RNA) where: Base-Base interactions energy: -188.281 where: short stacking energy: -80.559 Base-Backbone interact. energy: 0.699 local terms energy: -130.500529 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -346.619278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.619278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.619278 (E_RNA) where: Base-Base interactions energy: -195.983 where: short stacking energy: -93.576 Base-Backbone interact. energy: -0.137 local terms energy: -150.499967 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -16.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -178.085475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.085475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.085475 (E_RNA) where: Base-Base interactions energy: -76.469 where: short stacking energy: -73.919 Base-Backbone interact. energy: -0.343 local terms energy: -101.273331 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -1.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -697.670815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.670815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.670815 (E_RNA) where: Base-Base interactions energy: -474.210 where: short stacking energy: -210.037 Base-Backbone interact. energy: -0.812 local terms energy: -222.648615 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -67.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -690.965407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.965407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.965407 (E_RNA) where: Base-Base interactions energy: -468.870 where: short stacking energy: -197.703 Base-Backbone interact. energy: -1.773 local terms energy: -220.322357 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -63.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -633.399860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.399860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.399860 (E_RNA) where: Base-Base interactions energy: -418.835 where: short stacking energy: -194.648 Base-Backbone interact. energy: 1.574 local terms energy: -216.138216 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -60.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -577.296147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.296147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.296147 (E_RNA) where: Base-Base interactions energy: -380.483 where: short stacking energy: -164.470 Base-Backbone interact. energy: -1.086 local terms energy: -195.726967 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -532.280717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.280717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.280717 (E_RNA) where: Base-Base interactions energy: -360.457 where: short stacking energy: -154.439 Base-Backbone interact. energy: -0.158 local terms energy: -171.666193 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -512.249639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.249639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.249639 (E_RNA) where: Base-Base interactions energy: -349.688 where: short stacking energy: -144.588 Base-Backbone interact. energy: 3.074 local terms energy: -165.635632 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -443.198773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.198773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.198773 (E_RNA) where: Base-Base interactions energy: -290.059 where: short stacking energy: -133.956 Base-Backbone interact. energy: -1.277 local terms energy: -151.863478 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -265.730515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.730515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.730515 (E_RNA) where: Base-Base interactions energy: -144.617 where: short stacking energy: -64.406 Base-Backbone interact. energy: -0.288 local terms energy: -120.825346 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -5.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -356.670826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.670826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.670826 (E_RNA) where: Base-Base interactions energy: -209.507 where: short stacking energy: -93.590 Base-Backbone interact. energy: -2.497 local terms energy: -144.667425 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -196.755443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.755443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.755443 (E_RNA) where: Base-Base interactions energy: -73.269 where: short stacking energy: -52.619 Base-Backbone interact. energy: -0.889 local terms energy: -122.597096 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -6.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -691.951320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.951320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.951320 (E_RNA) where: Base-Base interactions energy: -468.210 where: short stacking energy: -214.011 Base-Backbone interact. energy: -0.920 local terms energy: -222.821964 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -65.671 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: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -681.072601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.072601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.072601 (E_RNA) where: Base-Base interactions energy: -464.495 where: short stacking energy: -188.198 Base-Backbone interact. energy: -1.246 local terms energy: -215.331925 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -63.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -614.727071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.727071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.727071 (E_RNA) where: Base-Base interactions energy: -409.471 where: short stacking energy: -202.155 Base-Backbone interact. energy: -0.107 local terms energy: -205.149595 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -31.147 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: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -540.955225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.955225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.955225 (E_RNA) where: Base-Base interactions energy: -363.769 where: short stacking energy: -152.745 Base-Backbone interact. energy: 0.138 local terms energy: -177.324886 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -551.079270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.079270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.079270 (E_RNA) where: Base-Base interactions energy: -370.244 where: short stacking energy: -161.352 Base-Backbone interact. energy: 1.163 local terms energy: -181.998285 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -44.470 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: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -484.033762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.033762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.033762 (E_RNA) where: Base-Base interactions energy: -339.980 where: short stacking energy: -133.653 Base-Backbone interact. energy: 0.133 local terms energy: -144.186445 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -30.327 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: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -426.350922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.350922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.350922 (E_RNA) where: Base-Base interactions energy: -277.638 where: short stacking energy: -115.648 Base-Backbone interact. energy: -1.829 local terms energy: -146.884483 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -25.711 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: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -322.683513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.683513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.683513 (E_RNA) where: Base-Base interactions energy: -186.558 where: short stacking energy: -90.255 Base-Backbone interact. energy: 0.861 local terms energy: -136.985807 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -20.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -230.730484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.730484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.730484 (E_RNA) where: Base-Base interactions energy: -123.063 where: short stacking energy: -57.228 Base-Backbone interact. energy: -0.350 local terms energy: -107.317091 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: 3.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -176.899953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.899953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.899953 (E_RNA) where: Base-Base interactions energy: -67.148 where: short stacking energy: -67.148 Base-Backbone interact. energy: 0.027 local terms energy: -109.779104 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -690.944518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.944518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.944518 (E_RNA) where: Base-Base interactions energy: -474.355 where: short stacking energy: -194.851 Base-Backbone interact. energy: -1.864 local terms energy: -214.725163 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -60.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -679.265324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.265324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.265324 (E_RNA) where: Base-Base interactions energy: -466.821 where: short stacking energy: -214.262 Base-Backbone interact. energy: -1.212 local terms energy: -211.232281 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -64.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -616.699685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.699685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.699685 (E_RNA) where: Base-Base interactions energy: -415.560 where: short stacking energy: -201.831 Base-Backbone interact. energy: -0.097 local terms energy: -201.042969 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -30.160 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: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -557.265647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.265647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.265647 (E_RNA) where: Base-Base interactions energy: -375.044 where: short stacking energy: -156.402 Base-Backbone interact. energy: -0.925 local terms energy: -181.296814 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -564.771588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.771588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.771588 (E_RNA) where: Base-Base interactions energy: -382.181 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.245 local terms energy: -182.345395 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -42.653 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: 196 Temperature: 1.150000 Total energy: -485.007873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.007873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.007873 (E_RNA) where: Base-Base interactions energy: -315.624 where: short stacking energy: -140.576 Base-Backbone interact. energy: 1.112 local terms energy: -170.495731 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -30.872 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: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -434.999629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.999629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.999629 (E_RNA) where: Base-Base interactions energy: -255.346 where: short stacking energy: -121.819 Base-Backbone interact. energy: -0.474 local terms energy: -179.179155 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -315.594785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.594785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.594785 (E_RNA) where: Base-Base interactions energy: -190.887 where: short stacking energy: -90.501 Base-Backbone interact. energy: -0.706 local terms energy: -124.002023 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -13.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -197.382150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.382150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.382150 (E_RNA) where: Base-Base interactions energy: -73.974 where: short stacking energy: -48.059 Base-Backbone interact. energy: -0.788 local terms energy: -122.620602 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -4.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -177.027668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.027668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.027668 (E_RNA) where: Base-Base interactions energy: -73.957 where: short stacking energy: -63.113 Base-Backbone interact. energy: -0.557 local terms energy: -102.512881 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -687.913454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.913454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.913454 (E_RNA) where: Base-Base interactions energy: -476.344 where: short stacking energy: -209.373 Base-Backbone interact. energy: -1.431 local terms energy: -210.137783 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -61.540 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: 197 Temperature: 0.950000 Total energy: -686.074187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.074187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.074187 (E_RNA) where: Base-Base interactions energy: -459.888 where: short stacking energy: -193.736 Base-Backbone interact. energy: -0.709 local terms energy: -225.476926 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -67.172 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: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -613.818978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.818978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.818978 (E_RNA) where: Base-Base interactions energy: -401.909 where: short stacking energy: -197.937 Base-Backbone interact. energy: -0.181 local terms energy: -211.729443 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -29.972 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: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -555.288785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.288785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.288785 (E_RNA) where: Base-Base interactions energy: -369.543 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.729 local terms energy: -185.017030 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -532.541376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.541376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.541376 (E_RNA) where: Base-Base interactions energy: -355.148 where: short stacking energy: -153.914 Base-Backbone interact. energy: -0.616 local terms energy: -176.777033 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -484.298209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.298209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.298209 (E_RNA) where: Base-Base interactions energy: -322.298 where: short stacking energy: -133.253 Base-Backbone interact. energy: 0.482 local terms energy: -162.482004 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -28.331 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: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -416.503600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.503600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.503600 (E_RNA) where: Base-Base interactions energy: -262.777 where: short stacking energy: -105.690 Base-Backbone interact. energy: 0.277 local terms energy: -154.003586 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -17.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -332.250567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.250567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.250567 (E_RNA) where: Base-Base interactions energy: -194.394 where: short stacking energy: -118.719 Base-Backbone interact. energy: 2.291 local terms energy: -140.147582 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -26.931 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: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -227.857800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.857800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.857800 (E_RNA) where: Base-Base interactions energy: -97.884 where: short stacking energy: -59.600 Base-Backbone interact. energy: -1.111 local terms energy: -128.863206 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -12.098 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: 197 Temperature: 1.350000 Total energy: -190.624093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.624093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.624093 (E_RNA) where: Base-Base interactions energy: -77.166 where: short stacking energy: -64.862 Base-Backbone interact. energy: 2.240 local terms energy: -115.698157 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -1.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -709.018667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.018667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.018667 (E_RNA) where: Base-Base interactions energy: -486.362 where: short stacking energy: -214.580 Base-Backbone interact. energy: -0.580 local terms energy: -222.076125 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -30.028 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: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -668.209932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.209932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.209932 (E_RNA) where: Base-Base interactions energy: -449.841 where: short stacking energy: -199.825 Base-Backbone interact. energy: -0.547 local terms energy: -217.821910 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -60.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -625.107332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.107332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.107332 (E_RNA) where: Base-Base interactions energy: -415.799 where: short stacking energy: -199.286 Base-Backbone interact. energy: -0.291 local terms energy: -209.017377 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -60.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -571.650712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.650712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.650712 (E_RNA) where: Base-Base interactions energy: -393.144 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.849 local terms energy: -177.657553 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -531.654483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.654483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.654483 (E_RNA) where: Base-Base interactions energy: -352.919 where: short stacking energy: -152.624 Base-Backbone interact. energy: 0.493 local terms energy: -179.228187 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -482.928875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.928875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.928875 (E_RNA) where: Base-Base interactions energy: -315.738 where: short stacking energy: -126.916 Base-Backbone interact. energy: 1.588 local terms energy: -168.779335 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -26.315 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: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -429.391569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.391569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.391569 (E_RNA) where: Base-Base interactions energy: -290.322 where: short stacking energy: -129.310 Base-Backbone interact. energy: -1.585 local terms energy: -137.484940 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -30.782 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: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -324.225297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.225297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.225297 (E_RNA) where: Base-Base interactions energy: -188.970 where: short stacking energy: -100.612 Base-Backbone interact. energy: -1.014 local terms energy: -134.241183 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -233.079108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.079108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.079108 (E_RNA) where: Base-Base interactions energy: -107.585 where: short stacking energy: -66.247 Base-Backbone interact. energy: -0.417 local terms energy: -125.076443 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -14.141 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: 198 Temperature: 1.350000 Total energy: -186.333533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.333533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.333533 (E_RNA) where: Base-Base interactions energy: -73.764 where: short stacking energy: -61.277 Base-Backbone interact. energy: -0.870 local terms energy: -111.699419 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: 5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -706.133689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.133689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.133689 (E_RNA) where: Base-Base interactions energy: -474.952 where: short stacking energy: -201.786 Base-Backbone interact. energy: -0.283 local terms energy: -230.898854 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -34.189 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: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -680.820274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.820274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.820274 (E_RNA) where: Base-Base interactions energy: -473.979 where: short stacking energy: -199.228 Base-Backbone interact. energy: -1.264 local terms energy: -205.576842 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -61.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -617.073526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.073526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.073526 (E_RNA) where: Base-Base interactions energy: -399.385 where: short stacking energy: -193.373 Base-Backbone interact. energy: -0.040 local terms energy: -217.648578 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -27.916 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: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -535.113358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.113358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.113358 (E_RNA) where: Base-Base interactions energy: -371.255 where: short stacking energy: -156.509 Base-Backbone interact. energy: -1.072 local terms energy: -162.787000 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -36.914 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: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -533.429939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.429939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.429939 (E_RNA) where: Base-Base interactions energy: -352.912 where: short stacking energy: -144.888 Base-Backbone interact. energy: -1.598 local terms energy: -178.920117 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -38.944 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: 199 Temperature: 1.150000 Total energy: -445.446804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.446804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.446804 (E_RNA) where: Base-Base interactions energy: -287.583 where: short stacking energy: -132.937 Base-Backbone interact. energy: 6.263 local terms energy: -164.126237 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -25.229 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: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -460.845606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.845606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.845606 (E_RNA) where: Base-Base interactions energy: -303.857 where: short stacking energy: -133.906 Base-Backbone interact. energy: 1.646 local terms energy: -158.634651 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -27.227 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: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -314.677392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.677392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.677392 (E_RNA) where: Base-Base interactions energy: -172.266 where: short stacking energy: -102.515 Base-Backbone interact. energy: 0.982 local terms energy: -143.393707 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -14.391 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: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -219.996801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.996801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.996801 (E_RNA) where: Base-Base interactions energy: -90.530 where: short stacking energy: -58.059 Base-Backbone interact. energy: -0.449 local terms energy: -129.016937 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -10.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -172.917690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.917690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.917690 (E_RNA) where: Base-Base interactions energy: -67.259 where: short stacking energy: -52.671 Base-Backbone interact. energy: -1.216 local terms energy: -104.442298 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: 11.066 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: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -692.252965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.252965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.252965 (E_RNA) where: Base-Base interactions energy: -464.232 where: short stacking energy: -199.446 Base-Backbone interact. energy: -0.604 local terms energy: -227.416955 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -64.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -673.120055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.120055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.120055 (E_RNA) where: Base-Base interactions energy: -461.310 where: short stacking energy: -196.776 Base-Backbone interact. energy: -1.233 local terms energy: -210.576937 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -66.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -607.929931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.929931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.929931 (E_RNA) where: Base-Base interactions energy: -396.838 where: short stacking energy: -196.571 Base-Backbone interact. energy: -0.140 local terms energy: -210.951881 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -62.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -562.832540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.832540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.832540 (E_RNA) where: Base-Base interactions energy: -381.566 where: short stacking energy: -153.043 Base-Backbone interact. energy: -0.536 local terms energy: -180.730355 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -45.147 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: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -546.237299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.237299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.237299 (E_RNA) where: Base-Base interactions energy: -358.147 where: short stacking energy: -159.315 Base-Backbone interact. energy: -1.303 local terms energy: -186.787215 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -49.452 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: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -440.930314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.930314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.930314 (E_RNA) where: Base-Base interactions energy: -279.944 where: short stacking energy: -132.396 Base-Backbone interact. energy: -0.382 local terms energy: -160.604265 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -30.029 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: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -442.411079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.411079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.411079 (E_RNA) where: Base-Base interactions energy: -283.209 where: short stacking energy: -129.781 Base-Backbone interact. energy: -0.588 local terms energy: -158.613589 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -343.451407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.451407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.451407 (E_RNA) where: Base-Base interactions energy: -208.137 where: short stacking energy: -113.372 Base-Backbone interact. energy: -1.197 local terms energy: -134.118179 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -16.478 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: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -179.920203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.920203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.920203 (E_RNA) where: Base-Base interactions energy: -67.117 where: short stacking energy: -52.884 Base-Backbone interact. energy: -0.250 local terms energy: -112.553380 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: 4.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -181.685754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.685754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.685754 (E_RNA) where: Base-Base interactions energy: -85.886 where: short stacking energy: -69.689 Base-Backbone interact. energy: 4.844 local terms energy: -100.643897 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -4.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -696.398563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.398563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.398563 (E_RNA) where: Base-Base interactions energy: -482.222 where: short stacking energy: -214.144 Base-Backbone interact. energy: -1.213 local terms energy: -212.963584 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -28.950 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: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -665.766293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.766293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.766293 (E_RNA) where: Base-Base interactions energy: -450.583 where: short stacking energy: -179.374 Base-Backbone interact. energy: -0.909 local terms energy: -214.274984 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -58.176 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: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -627.829239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.829239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.829239 (E_RNA) where: Base-Base interactions energy: -427.473 where: short stacking energy: -209.825 Base-Backbone interact. energy: -0.314 local terms energy: -200.042408 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -60.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -561.665094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.665094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.665094 (E_RNA) where: Base-Base interactions energy: -379.330 where: short stacking energy: -156.865 Base-Backbone interact. energy: -2.218 local terms energy: -180.116576 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -557.912341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.912341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.912341 (E_RNA) where: Base-Base interactions energy: -385.677 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.055 local terms energy: -172.180333 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -445.041606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.041606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.041606 (E_RNA) where: Base-Base interactions energy: -308.749 where: short stacking energy: -127.999 Base-Backbone interact. energy: 1.836 local terms energy: -138.129323 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -26.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -442.180761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.180761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.180761 (E_RNA) where: Base-Base interactions energy: -278.722 where: short stacking energy: -126.178 Base-Backbone interact. energy: -0.656 local terms energy: -162.803353 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -352.270057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.270057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.270057 (E_RNA) where: Base-Base interactions energy: -218.696 where: short stacking energy: -94.136 Base-Backbone interact. energy: -0.293 local terms energy: -133.281422 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -14.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -178.574731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.574731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.574731 (E_RNA) where: Base-Base interactions energy: -58.376 where: short stacking energy: -43.928 Base-Backbone interact. energy: 1.933 local terms energy: -122.131682 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: 2.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -169.261336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.261336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.261336 (E_RNA) where: Base-Base interactions energy: -58.018 where: short stacking energy: -54.115 Base-Backbone interact. energy: -0.513 local terms energy: -110.730565 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: 4.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -684.266071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.266071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.266071 (E_RNA) where: Base-Base interactions energy: -469.646 where: short stacking energy: -200.595 Base-Backbone interact. energy: -1.982 local terms energy: -212.637731 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -64.479 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: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -683.320013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.320013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.320013 (E_RNA) where: Base-Base interactions energy: -459.341 where: short stacking energy: -199.264 Base-Backbone interact. energy: -2.065 local terms energy: -221.913721 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -63.599 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: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -649.863462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.863462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.863462 (E_RNA) where: Base-Base interactions energy: -429.510 where: short stacking energy: -202.019 Base-Backbone interact. energy: -0.491 local terms energy: -219.862343 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -67.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -546.776436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.776436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.776436 (E_RNA) where: Base-Base interactions energy: -377.794 where: short stacking energy: -153.944 Base-Backbone interact. energy: -0.347 local terms energy: -168.635673 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -31.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -543.293382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.293382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.293382 (E_RNA) where: Base-Base interactions energy: -372.619 where: short stacking energy: -153.118 Base-Backbone interact. energy: -1.078 local terms energy: -169.595697 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -433.753774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.753774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.753774 (E_RNA) where: Base-Base interactions energy: -275.806 where: short stacking energy: -125.229 Base-Backbone interact. energy: -1.458 local terms energy: -156.489732 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -469.065612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.065612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.065612 (E_RNA) where: Base-Base interactions energy: -308.334 where: short stacking energy: -146.040 Base-Backbone interact. energy: 0.576 local terms energy: -161.307368 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -342.006224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.006224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.006224 (E_RNA) where: Base-Base interactions energy: -190.591 where: short stacking energy: -93.563 Base-Backbone interact. energy: -0.499 local terms energy: -150.915959 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -15.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -190.685596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.685596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.685596 (E_RNA) where: Base-Base interactions energy: -76.175 where: short stacking energy: -66.474 Base-Backbone interact. energy: 0.057 local terms energy: -114.567765 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -1.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -175.205469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.205469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.205469 (E_RNA) where: Base-Base interactions energy: -79.072 where: short stacking energy: -51.831 Base-Backbone interact. energy: 0.176 local terms energy: -96.309416 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: 11.519 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: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -694.083982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.083982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.083982 (E_RNA) where: Base-Base interactions energy: -470.132 where: short stacking energy: -203.010 Base-Backbone interact. energy: -1.221 local terms energy: -222.731104 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -65.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -693.275131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.275131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.275131 (E_RNA) where: Base-Base interactions energy: -468.762 where: short stacking energy: -210.042 Base-Backbone interact. energy: -0.064 local terms energy: -224.449842 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -64.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -621.034764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.034764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.034764 (E_RNA) where: Base-Base interactions energy: -413.612 where: short stacking energy: -194.785 Base-Backbone interact. energy: -0.174 local terms energy: -207.248438 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -63.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -563.694462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.694462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.694462 (E_RNA) where: Base-Base interactions energy: -374.108 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.477 local terms energy: -189.109134 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -45.865 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: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -550.491330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.491330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.491330 (E_RNA) where: Base-Base interactions energy: -362.000 where: short stacking energy: -149.360 Base-Backbone interact. energy: -1.262 local terms energy: -187.228719 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -495.317828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.317828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.317828 (E_RNA) where: Base-Base interactions energy: -310.973 where: short stacking energy: -126.652 Base-Backbone interact. energy: -0.028 local terms energy: -184.316810 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -34.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -423.880421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.880421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.880421 (E_RNA) where: Base-Base interactions energy: -264.466 where: short stacking energy: -115.707 Base-Backbone interact. energy: -0.148 local terms energy: -159.266621 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -314.650464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.650464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.650464 (E_RNA) where: Base-Base interactions energy: -172.203 where: short stacking energy: -91.948 Base-Backbone interact. energy: -0.976 local terms energy: -141.470958 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -12.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -191.009835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.009835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.009835 (E_RNA) where: Base-Base interactions energy: -73.869 where: short stacking energy: -54.929 Base-Backbone interact. energy: 1.489 local terms energy: -118.629761 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: -1.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -177.177615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.177615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.177615 (E_RNA) where: Base-Base interactions energy: -69.758 where: short stacking energy: -57.266 Base-Backbone interact. energy: 0.610 local terms energy: -108.030341 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -3.930 tors. eta vs tors. theta energy: -5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -687.479042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.479042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.479042 (E_RNA) where: Base-Base interactions energy: -463.249 where: short stacking energy: -214.347 Base-Backbone interact. energy: -1.109 local terms energy: -223.121281 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -66.847 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: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -672.792529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.792529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.792529 (E_RNA) where: Base-Base interactions energy: -450.778 where: short stacking energy: -203.246 Base-Backbone interact. energy: -0.580 local terms energy: -221.434526 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -65.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -624.880005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.880005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.880005 (E_RNA) where: Base-Base interactions energy: -415.660 where: short stacking energy: -196.462 Base-Backbone interact. energy: -0.005 local terms energy: -209.215825 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -63.464 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: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -571.547495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.547495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.547495 (E_RNA) where: Base-Base interactions energy: -374.049 where: short stacking energy: -171.951 Base-Backbone interact. energy: -1.044 local terms energy: -196.455271 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -51.036 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: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -539.778624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.778624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.778624 (E_RNA) where: Base-Base interactions energy: -367.264 where: short stacking energy: -151.134 Base-Backbone interact. energy: -1.704 local terms energy: -170.810124 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -481.630130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.630130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.630130 (E_RNA) where: Base-Base interactions energy: -314.282 where: short stacking energy: -128.882 Base-Backbone interact. energy: -0.596 local terms energy: -166.752172 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -426.944340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.944340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.944340 (E_RNA) where: Base-Base interactions energy: -269.794 where: short stacking energy: -111.868 Base-Backbone interact. energy: -0.009 local terms energy: -157.141382 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -20.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -300.190561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.190561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.190561 (E_RNA) where: Base-Base interactions energy: -166.224 where: short stacking energy: -85.227 Base-Backbone interact. energy: -0.108 local terms energy: -133.858726 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -9.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -195.010270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.010270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.010270 (E_RNA) where: Base-Base interactions energy: -74.686 where: short stacking energy: -67.509 Base-Backbone interact. energy: -0.494 local terms energy: -119.830324 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -8.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -169.970229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.970229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.970229 (E_RNA) where: Base-Base interactions energy: -59.398 where: short stacking energy: -53.804 Base-Backbone interact. energy: 1.498 local terms energy: -112.071001 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: 4.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -692.889889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.889889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.889889 (E_RNA) where: Base-Base interactions energy: -471.798 where: short stacking energy: -216.608 Base-Backbone interact. energy: -1.064 local terms energy: -220.028597 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -69.610 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: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -674.261574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.261574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.261574 (E_RNA) where: Base-Base interactions energy: -450.540 where: short stacking energy: -208.278 Base-Backbone interact. energy: -1.169 local terms energy: -222.552869 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -69.209 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: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -631.088450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.088450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.088450 (E_RNA) where: Base-Base interactions energy: -428.180 where: short stacking energy: -206.641 Base-Backbone interact. energy: -0.611 local terms energy: -202.297146 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -63.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -554.139438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.139438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.139438 (E_RNA) where: Base-Base interactions energy: -382.539 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.632 local terms energy: -170.968627 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -558.617231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.617231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.617231 (E_RNA) where: Base-Base interactions energy: -375.141 where: short stacking energy: -165.564 Base-Backbone interact. energy: -1.013 local terms energy: -182.462608 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -477.926607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.926607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.926607 (E_RNA) where: Base-Base interactions energy: -312.911 where: short stacking energy: -137.916 Base-Backbone interact. energy: -1.721 local terms energy: -163.293991 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -34.909 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: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -413.267128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.267128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.267128 (E_RNA) where: Base-Base interactions energy: -277.602 where: short stacking energy: -124.266 Base-Backbone interact. energy: 2.893 local terms energy: -138.558371 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -291.877575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.877575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.877575 (E_RNA) where: Base-Base interactions energy: -152.357 where: short stacking energy: -80.609 Base-Backbone interact. energy: -0.404 local terms energy: -139.116283 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -4.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -250.059330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.059330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.059330 (E_RNA) where: Base-Base interactions energy: -120.422 where: short stacking energy: -70.376 Base-Backbone interact. energy: -0.598 local terms energy: -129.038838 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -13.313 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: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -197.230719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.230719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.230719 (E_RNA) where: Base-Base interactions energy: -78.078 where: short stacking energy: -72.594 Base-Backbone interact. energy: -0.198 local terms energy: -118.954809 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -12.984 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: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -679.615427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.615427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.615427 (E_RNA) where: Base-Base interactions energy: -461.919 where: short stacking energy: -204.057 Base-Backbone interact. energy: -1.308 local terms energy: -216.387583 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -66.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -682.220519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.220519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.220519 (E_RNA) where: Base-Base interactions energy: -476.508 where: short stacking energy: -217.854 Base-Backbone interact. energy: -1.225 local terms energy: -204.487505 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -66.575 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: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -627.867193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.867193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.867193 (E_RNA) where: Base-Base interactions energy: -422.370 where: short stacking energy: -196.470 Base-Backbone interact. energy: -0.125 local terms energy: -205.371650 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -60.780 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: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -524.856353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.856353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.856353 (E_RNA) where: Base-Base interactions energy: -348.046 where: short stacking energy: -141.037 Base-Backbone interact. energy: -0.891 local terms energy: -175.919202 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -548.955783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.955783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.955783 (E_RNA) where: Base-Base interactions energy: -375.234 where: short stacking energy: -173.041 Base-Backbone interact. energy: -1.482 local terms energy: -172.240067 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -51.133 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: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -467.514325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.514325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.514325 (E_RNA) where: Base-Base interactions energy: -305.051 where: short stacking energy: -140.305 Base-Backbone interact. energy: 0.781 local terms energy: -163.244346 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -437.724526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.724526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.724526 (E_RNA) where: Base-Base interactions energy: -268.445 where: short stacking energy: -110.642 Base-Backbone interact. energy: -0.296 local terms energy: -168.983085 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -26.591 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: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -293.656759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.656759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.656759 (E_RNA) where: Base-Base interactions energy: -175.306 where: short stacking energy: -90.682 Base-Backbone interact. energy: -1.725 local terms energy: -116.625074 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -3.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -321.386056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.386056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.386056 (E_RNA) where: Base-Base interactions energy: -193.509 where: short stacking energy: -90.185 Base-Backbone interact. energy: 0.594 local terms energy: -128.471241 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -8.812 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: 206 Temperature: 1.350000 Total energy: -188.062663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.062663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.062663 (E_RNA) where: Base-Base interactions energy: -76.371 where: short stacking energy: -65.362 Base-Backbone interact. energy: 1.593 local terms energy: -113.284684 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -677.476941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.476941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.476941 (E_RNA) where: Base-Base interactions energy: -463.481 where: short stacking energy: -201.087 Base-Backbone interact. energy: -1.152 local terms energy: -212.843796 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -57.853 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: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -680.357794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.357794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.357794 (E_RNA) where: Base-Base interactions energy: -463.330 where: short stacking energy: -207.581 Base-Backbone interact. energy: -0.500 local terms energy: -216.528120 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -64.694 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: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -617.166814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.166814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.166814 (E_RNA) where: Base-Base interactions energy: -414.318 where: short stacking energy: -192.436 Base-Backbone interact. energy: -0.013 local terms energy: -202.836015 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -63.618 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: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -552.683125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.683125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.683125 (E_RNA) where: Base-Base interactions energy: -368.565 where: short stacking energy: -158.915 Base-Backbone interact. energy: -2.557 local terms energy: -181.561245 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -546.310290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.310290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.310290 (E_RNA) where: Base-Base interactions energy: -352.311 where: short stacking energy: -168.776 Base-Backbone interact. energy: 0.325 local terms energy: -194.324460 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -466.355697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.355697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.355697 (E_RNA) where: Base-Base interactions energy: -308.063 where: short stacking energy: -131.236 Base-Backbone interact. energy: 0.129 local terms energy: -158.422445 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -30.123 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: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -441.399704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.399704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.399704 (E_RNA) where: Base-Base interactions energy: -295.360 where: short stacking energy: -123.417 Base-Backbone interact. energy: 4.868 local terms energy: -150.907954 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -32.495 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: 207 Temperature: 1.250000 Total energy: -322.032288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.032288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.032288 (E_RNA) where: Base-Base interactions energy: -182.063 where: short stacking energy: -87.562 Base-Backbone interact. energy: 1.425 local terms energy: -141.395023 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -12.087 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: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -287.418476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.418476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.418476 (E_RNA) where: Base-Base interactions energy: -164.425 where: short stacking energy: -93.961 Base-Backbone interact. energy: -0.793 local terms energy: -122.200296 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -4.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -174.581274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.581274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.581274 (E_RNA) where: Base-Base interactions energy: -64.988 where: short stacking energy: -57.606 Base-Backbone interact. energy: 0.266 local terms energy: -109.858795 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -3.342 tors. eta vs tors. theta energy: -8.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -675.688226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.688226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.688226 (E_RNA) where: Base-Base interactions energy: -445.335 where: short stacking energy: -208.973 Base-Backbone interact. energy: -1.373 local terms energy: -228.980575 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -69.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -686.618437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.618437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.618437 (E_RNA) where: Base-Base interactions energy: -463.815 where: short stacking energy: -207.148 Base-Backbone interact. energy: -2.179 local terms energy: -220.624085 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -31.968 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: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -625.220045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.220045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.220045 (E_RNA) where: Base-Base interactions energy: -415.521 where: short stacking energy: -189.212 Base-Backbone interact. energy: -0.535 local terms energy: -209.164428 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -54.859 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: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -581.572818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.572818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.572818 (E_RNA) where: Base-Base interactions energy: -392.535 where: short stacking energy: -157.207 Base-Backbone interact. energy: -1.902 local terms energy: -187.136162 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -21.491 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: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -545.970546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.970546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.970546 (E_RNA) where: Base-Base interactions energy: -352.289 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.432 local terms energy: -193.249726 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -495.988672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.988672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.988672 (E_RNA) where: Base-Base interactions energy: -336.153 where: short stacking energy: -145.150 Base-Backbone interact. energy: 8.125 local terms energy: -167.960212 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -480.061287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.061287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.061287 (E_RNA) where: Base-Base interactions energy: -317.310 where: short stacking energy: -141.525 Base-Backbone interact. energy: -1.558 local terms energy: -161.193686 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -318.238980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.238980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.238980 (E_RNA) where: Base-Base interactions energy: -174.912 where: short stacking energy: -87.787 Base-Backbone interact. energy: -1.226 local terms energy: -142.101017 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -262.495310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.495310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.495310 (E_RNA) where: Base-Base interactions energy: -155.806 where: short stacking energy: -81.133 Base-Backbone interact. energy: -1.415 local terms energy: -105.274094 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -170.926107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.926107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.926107 (E_RNA) where: Base-Base interactions energy: -61.178 where: short stacking energy: -55.567 Base-Backbone interact. energy: 0.588 local terms energy: -110.335867 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: 3.533 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: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -683.575082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.575082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.575082 (E_RNA) where: Base-Base interactions energy: -479.211 where: short stacking energy: -197.657 Base-Backbone interact. energy: 2.513 local terms energy: -206.876415 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -63.028 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: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -689.188068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.188068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.188068 (E_RNA) where: Base-Base interactions energy: -469.979 where: short stacking energy: -201.899 Base-Backbone interact. energy: -2.129 local terms energy: -217.080267 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -66.153 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: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -638.397612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.397612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.397612 (E_RNA) where: Base-Base interactions energy: -422.873 where: short stacking energy: -216.602 Base-Backbone interact. energy: -0.012 local terms energy: -215.512417 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -66.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -582.624300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.624300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.624300 (E_RNA) where: Base-Base interactions energy: -396.008 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.298 local terms energy: -186.318092 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -568.487761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.487761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.487761 (E_RNA) where: Base-Base interactions energy: -387.411 where: short stacking energy: -148.277 Base-Backbone interact. energy: -2.258 local terms energy: -178.817837 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -463.717843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.717843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.717843 (E_RNA) where: Base-Base interactions energy: -296.623 where: short stacking energy: -128.987 Base-Backbone interact. energy: 0.181 local terms energy: -167.276205 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -34.047 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: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -416.207924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.207924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.207924 (E_RNA) where: Base-Base interactions energy: -261.526 where: short stacking energy: -111.161 Base-Backbone interact. energy: -1.777 local terms energy: -152.904379 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -329.530678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.530678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.530678 (E_RNA) where: Base-Base interactions energy: -187.821 where: short stacking energy: -100.218 Base-Backbone interact. energy: -1.015 local terms energy: -140.695128 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -20.611 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: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -237.192632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.192632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.192632 (E_RNA) where: Base-Base interactions energy: -133.079 where: short stacking energy: -77.552 Base-Backbone interact. energy: -0.342 local terms energy: -103.771566 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -6.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -159.938918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.938918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.938918 (E_RNA) where: Base-Base interactions energy: -76.412 where: short stacking energy: -70.184 Base-Backbone interact. energy: -1.052 local terms energy: -82.475499 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: 6.689 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: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -690.485459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.485459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.485459 (E_RNA) where: Base-Base interactions energy: -469.474 where: short stacking energy: -194.433 Base-Backbone interact. energy: -2.584 local terms energy: -218.427477 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -61.339 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: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -681.072074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.072074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.072074 (E_RNA) where: Base-Base interactions energy: -474.683 where: short stacking energy: -214.124 Base-Backbone interact. energy: -1.124 local terms energy: -205.264609 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -32.780 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: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -628.049727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.049727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.049727 (E_RNA) where: Base-Base interactions energy: -416.725 where: short stacking energy: -203.090 Base-Backbone interact. energy: 0.017 local terms energy: -211.341409 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -63.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -568.712356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.712356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.712356 (E_RNA) where: Base-Base interactions energy: -379.939 where: short stacking energy: -159.991 Base-Backbone interact. energy: -0.218 local terms energy: -188.555905 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -532.599211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.599211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.599211 (E_RNA) where: Base-Base interactions energy: -351.446 where: short stacking energy: -147.098 Base-Backbone interact. energy: -3.136 local terms energy: -178.017242 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -40.539 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: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -454.308495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.308495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.308495 (E_RNA) where: Base-Base interactions energy: -297.661 where: short stacking energy: -121.839 Base-Backbone interact. energy: 0.224 local terms energy: -156.870804 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -17.016 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: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -439.890371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.890371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.890371 (E_RNA) where: Base-Base interactions energy: -280.708 where: short stacking energy: -120.153 Base-Backbone interact. energy: -1.202 local terms energy: -157.980436 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -333.709287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.709287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.709287 (E_RNA) where: Base-Base interactions energy: -191.471 where: short stacking energy: -95.726 Base-Backbone interact. energy: -1.216 local terms energy: -141.022170 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -13.905 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: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -251.878207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.878207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.878207 (E_RNA) where: Base-Base interactions energy: -137.062 where: short stacking energy: -62.710 Base-Backbone interact. energy: -0.649 local terms energy: -114.166652 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: 0.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -178.195797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.195797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.195797 (E_RNA) where: Base-Base interactions energy: -56.209 where: short stacking energy: -48.625 Base-Backbone interact. energy: -0.648 local terms energy: -121.338825 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -677.697770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.697770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.697770 (E_RNA) where: Base-Base interactions energy: -461.996 where: short stacking energy: -200.601 Base-Backbone interact. energy: -1.156 local terms energy: -214.545746 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -64.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -677.118827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.118827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.118827 (E_RNA) where: Base-Base interactions energy: -468.420 where: short stacking energy: -202.324 Base-Backbone interact. energy: -0.665 local terms energy: -208.032940 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -64.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -628.338228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.338228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.338228 (E_RNA) where: Base-Base interactions energy: -426.363 where: short stacking energy: -197.615 Base-Backbone interact. energy: 0.025 local terms energy: -202.000754 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -61.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -576.730464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.730464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.730464 (E_RNA) where: Base-Base interactions energy: -394.502 where: short stacking energy: -165.731 Base-Backbone interact. energy: -1.170 local terms energy: -181.058486 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -46.082 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: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -539.195833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.195833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.195833 (E_RNA) where: Base-Base interactions energy: -359.635 where: short stacking energy: -148.804 Base-Backbone interact. energy: -1.082 local terms energy: -178.478127 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -33.388 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: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -497.204358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.204358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.204358 (E_RNA) where: Base-Base interactions energy: -336.654 where: short stacking energy: -139.041 Base-Backbone interact. energy: 1.554 local terms energy: -162.104312 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -27.369 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: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -409.186997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.186997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.186997 (E_RNA) where: Base-Base interactions energy: -278.710 where: short stacking energy: -118.371 Base-Backbone interact. energy: -0.025 local terms energy: -130.452556 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -28.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -304.038539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.038539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.038539 (E_RNA) where: Base-Base interactions energy: -176.395 where: short stacking energy: -96.194 Base-Backbone interact. energy: -1.905 local terms energy: -125.738943 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -8.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -262.248193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.248193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.248193 (E_RNA) where: Base-Base interactions energy: -131.981 where: short stacking energy: -59.441 Base-Backbone interact. energy: -1.618 local terms energy: -128.648363 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -2.967 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: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -170.149894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.149894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.149894 (E_RNA) where: Base-Base interactions energy: -67.833 where: short stacking energy: -56.143 Base-Backbone interact. energy: 1.208 local terms energy: -103.525062 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: 1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -681.165023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.165023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.165023 (E_RNA) where: Base-Base interactions energy: -471.113 where: short stacking energy: -201.751 Base-Backbone interact. energy: -0.661 local terms energy: -209.390722 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -56.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -668.825826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.825826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.825826 (E_RNA) where: Base-Base interactions energy: -453.286 where: short stacking energy: -204.648 Base-Backbone interact. energy: -0.846 local terms energy: -214.693768 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -59.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -643.800324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.800324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.800324 (E_RNA) where: Base-Base interactions energy: -437.730 where: short stacking energy: -220.798 Base-Backbone interact. energy: -0.069 local terms energy: -206.001071 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -64.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -585.531449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.531449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.531449 (E_RNA) where: Base-Base interactions energy: -396.125 where: short stacking energy: -173.765 Base-Backbone interact. energy: -0.377 local terms energy: -189.029402 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -520.123532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.123532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.123532 (E_RNA) where: Base-Base interactions energy: -341.380 where: short stacking energy: -138.986 Base-Backbone interact. energy: -2.262 local terms energy: -176.481654 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -482.580757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.580757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.580757 (E_RNA) where: Base-Base interactions energy: -331.186 where: short stacking energy: -143.678 Base-Backbone interact. energy: 1.419 local terms energy: -152.814434 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -414.740377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.740377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.740377 (E_RNA) where: Base-Base interactions energy: -262.445 where: short stacking energy: -113.318 Base-Backbone interact. energy: -1.057 local terms energy: -151.238616 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -23.845 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: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -317.980639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.980639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.980639 (E_RNA) where: Base-Base interactions energy: -179.928 where: short stacking energy: -95.097 Base-Backbone interact. energy: -2.167 local terms energy: -135.886083 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -261.182289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.182289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.182289 (E_RNA) where: Base-Base interactions energy: -129.742 where: short stacking energy: -72.045 Base-Backbone interact. energy: -0.495 local terms energy: -130.944660 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -11.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -179.571864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.571864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.571864 (E_RNA) where: Base-Base interactions energy: -66.301 where: short stacking energy: -62.539 Base-Backbone interact. energy: -0.200 local terms energy: -113.071252 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: 2.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -688.413946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.413946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.413946 (E_RNA) where: Base-Base interactions energy: -467.796 where: short stacking energy: -208.719 Base-Backbone interact. energy: -0.476 local terms energy: -220.141415 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -30.354 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: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -672.064192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.064192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.064192 (E_RNA) where: Base-Base interactions energy: -462.197 where: short stacking energy: -200.948 Base-Backbone interact. energy: -0.991 local terms energy: -208.875707 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -61.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -635.630663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.630663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.630663 (E_RNA) where: Base-Base interactions energy: -427.774 where: short stacking energy: -203.132 Base-Backbone interact. energy: -0.155 local terms energy: -207.701771 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -546.146938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.146938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.146938 (E_RNA) where: Base-Base interactions energy: -365.959 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.439 local terms energy: -179.748634 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -36.930 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: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -559.929017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.929017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.929017 (E_RNA) where: Base-Base interactions energy: -388.230 where: short stacking energy: -178.018 Base-Backbone interact. energy: -1.256 local terms energy: -170.442671 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -460.440578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.440578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.440578 (E_RNA) where: Base-Base interactions energy: -312.833 where: short stacking energy: -128.816 Base-Backbone interact. energy: 3.239 local terms energy: -150.846689 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -398.431906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.431906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.431906 (E_RNA) where: Base-Base interactions energy: -237.706 where: short stacking energy: -118.700 Base-Backbone interact. energy: -0.227 local terms energy: -160.498961 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -20.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -326.480243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.480243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.480243 (E_RNA) where: Base-Base interactions energy: -192.966 where: short stacking energy: -99.037 Base-Backbone interact. energy: -0.636 local terms energy: -132.878248 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -15.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -296.357663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.357663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.357663 (E_RNA) where: Base-Base interactions energy: -173.514 where: short stacking energy: -78.205 Base-Backbone interact. energy: -1.641 local terms energy: -121.202999 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -13.960 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: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -165.339807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.339807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.339807 (E_RNA) where: Base-Base interactions energy: -52.381 where: short stacking energy: -51.153 Base-Backbone interact. energy: -0.525 local terms energy: -112.434065 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: 8.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -675.646736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.646736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.646736 (E_RNA) where: Base-Base interactions energy: -469.078 where: short stacking energy: -211.588 Base-Backbone interact. energy: -0.941 local terms energy: -205.627553 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -62.280 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: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -684.271792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.271792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.271792 (E_RNA) where: Base-Base interactions energy: -463.611 where: short stacking energy: -207.177 Base-Backbone interact. energy: -0.194 local terms energy: -220.466571 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -60.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -609.907424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.907424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.907424 (E_RNA) where: Base-Base interactions energy: -399.152 where: short stacking energy: -194.569 Base-Backbone interact. energy: -2.007 local terms energy: -208.749082 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -58.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -549.047859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.047859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.047859 (E_RNA) where: Base-Base interactions energy: -364.970 where: short stacking energy: -151.426 Base-Backbone interact. energy: -0.815 local terms energy: -183.262349 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -40.044 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: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -576.440916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.440916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.440916 (E_RNA) where: Base-Base interactions energy: -389.715 where: short stacking energy: -156.551 Base-Backbone interact. energy: -1.214 local terms energy: -185.511750 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -42.751 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: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -479.843334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.843334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.843334 (E_RNA) where: Base-Base interactions energy: -325.909 where: short stacking energy: -139.310 Base-Backbone interact. energy: 4.709 local terms energy: -158.643053 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -27.615 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: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -345.027485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.027485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.027485 (E_RNA) where: Base-Base interactions energy: -197.638 where: short stacking energy: -102.707 Base-Backbone interact. energy: 1.750 local terms energy: -149.138775 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -14.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -391.379016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.379016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.379016 (E_RNA) where: Base-Base interactions energy: -232.090 where: short stacking energy: -108.948 Base-Backbone interact. energy: -1.141 local terms energy: -158.147624 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -293.734619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.734619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.734619 (E_RNA) where: Base-Base interactions energy: -163.402 where: short stacking energy: -80.487 Base-Backbone interact. energy: -1.151 local terms energy: -129.181447 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -14.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -164.014729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.014729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.014729 (E_RNA) where: Base-Base interactions energy: -54.453 where: short stacking energy: -49.068 Base-Backbone interact. energy: -0.633 local terms energy: -108.928731 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -669.629236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.629236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.629236 (E_RNA) where: Base-Base interactions energy: -455.977 where: short stacking energy: -193.634 Base-Backbone interact. energy: -0.059 local terms energy: -213.592776 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -45.334 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -58.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -651.203994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.203994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.203994 (E_RNA) where: Base-Base interactions energy: -420.816 where: short stacking energy: -210.249 Base-Backbone interact. energy: -1.290 local terms energy: -229.097919 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -66.818 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: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -675.002225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.002225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.002225 (E_RNA) where: Base-Base interactions energy: -453.657 where: short stacking energy: -191.928 Base-Backbone interact. energy: -0.097 local terms energy: -221.248154 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -64.591 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: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -601.900106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.900106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.900106 (E_RNA) where: Base-Base interactions energy: -394.661 where: short stacking energy: -175.345 Base-Backbone interact. energy: -0.638 local terms energy: -206.601814 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -32.955 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: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -565.446659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.446659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.446659 (E_RNA) where: Base-Base interactions energy: -386.828 where: short stacking energy: -157.645 Base-Backbone interact. energy: -1.921 local terms energy: -176.697298 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -41.305 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: 215 Temperature: 1.150000 Total energy: -454.373865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.373865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.373865 (E_RNA) where: Base-Base interactions energy: -281.415 where: short stacking energy: -129.972 Base-Backbone interact. energy: -1.245 local terms energy: -171.713391 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -32.886 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: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -363.562082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.562082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.562082 (E_RNA) where: Base-Base interactions energy: -224.816 where: short stacking energy: -125.233 Base-Backbone interact. energy: -1.766 local terms energy: -136.980039 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -410.644294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.644294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.644294 (E_RNA) where: Base-Base interactions energy: -259.419 where: short stacking energy: -121.629 Base-Backbone interact. energy: -0.528 local terms energy: -150.696483 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -259.033534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.033534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.033534 (E_RNA) where: Base-Base interactions energy: -129.714 where: short stacking energy: -70.656 Base-Backbone interact. energy: -0.470 local terms energy: -128.849654 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -14.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -171.703676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.703676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.703676 (E_RNA) where: Base-Base interactions energy: -65.920 where: short stacking energy: -61.929 Base-Backbone interact. energy: 2.481 local terms energy: -108.264407 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -14.243 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: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -674.775101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.775101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.775101 (E_RNA) where: Base-Base interactions energy: -450.573 where: short stacking energy: -218.145 Base-Backbone interact. energy: -1.135 local terms energy: -223.067066 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -64.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -634.217714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.217714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.217714 (E_RNA) where: Base-Base interactions energy: -414.140 where: short stacking energy: -201.684 Base-Backbone interact. energy: 1.085 local terms energy: -221.162829 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -62.841 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: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -657.168311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.168311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.168311 (E_RNA) where: Base-Base interactions energy: -447.702 where: short stacking energy: -196.960 Base-Backbone interact. energy: -0.628 local terms energy: -208.837916 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -62.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -617.109280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.109280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.109280 (E_RNA) where: Base-Base interactions energy: -406.386 where: short stacking energy: -194.054 Base-Backbone interact. energy: -0.463 local terms energy: -210.260809 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -59.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -539.003351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.003351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.003351 (E_RNA) where: Base-Base interactions energy: -377.759 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.751 local terms energy: -160.493935 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -484.706229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.706229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.706229 (E_RNA) where: Base-Base interactions energy: -317.745 where: short stacking energy: -139.422 Base-Backbone interact. energy: 0.865 local terms energy: -167.826633 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -436.920485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.920485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.920485 (E_RNA) where: Base-Base interactions energy: -277.291 where: short stacking energy: -137.867 Base-Backbone interact. energy: -0.832 local terms energy: -158.797252 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -341.927258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.927258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.927258 (E_RNA) where: Base-Base interactions energy: -200.192 where: short stacking energy: -87.708 Base-Backbone interact. energy: -0.407 local terms energy: -141.327680 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -13.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -190.898332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.898332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.898332 (E_RNA) where: Base-Base interactions energy: -63.447 where: short stacking energy: -58.675 Base-Backbone interact. energy: 0.014 local terms energy: -127.464911 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -20.200 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: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -196.897526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.897526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.897526 (E_RNA) where: Base-Base interactions energy: -87.959 where: short stacking energy: -55.472 Base-Backbone interact. energy: 0.998 local terms energy: -109.936197 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: 8.228 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: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -678.526345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.526345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.526345 (E_RNA) where: Base-Base interactions energy: -453.345 where: short stacking energy: -217.292 Base-Backbone interact. energy: -1.235 local terms energy: -223.946018 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -64.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -672.662718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.662718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.662718 (E_RNA) where: Base-Base interactions energy: -460.008 where: short stacking energy: -203.931 Base-Backbone interact. energy: 1.030 local terms energy: -213.685660 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -63.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -630.623439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.623439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.623439 (E_RNA) where: Base-Base interactions energy: -416.774 where: short stacking energy: -205.247 Base-Backbone interact. energy: -0.737 local terms energy: -213.112979 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -64.199 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: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -589.691213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.691213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.691213 (E_RNA) where: Base-Base interactions energy: -411.519 where: short stacking energy: -185.016 Base-Backbone interact. energy: -0.134 local terms energy: -178.038016 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -55.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -544.286735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.286735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.286735 (E_RNA) where: Base-Base interactions energy: -367.457 where: short stacking energy: -162.390 Base-Backbone interact. energy: 0.918 local terms energy: -177.747754 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -500.003950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.003950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.003950 (E_RNA) where: Base-Base interactions energy: -336.784 where: short stacking energy: -150.109 Base-Backbone interact. energy: -0.539 local terms energy: -162.680559 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -451.815038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.815038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.815038 (E_RNA) where: Base-Base interactions energy: -297.488 where: short stacking energy: -139.802 Base-Backbone interact. energy: -0.589 local terms energy: -153.738035 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -312.242605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.242605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.242605 (E_RNA) where: Base-Base interactions energy: -181.785 where: short stacking energy: -99.996 Base-Backbone interact. energy: -1.495 local terms energy: -128.962299 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -12.414 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: 217 Temperature: 1.300000 Total energy: -191.148209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.148209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.148209 (E_RNA) where: Base-Base interactions energy: -70.883 where: short stacking energy: -60.465 Base-Backbone interact. energy: 1.405 local terms energy: -121.670158 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -220.704809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.704809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.704809 (E_RNA) where: Base-Base interactions energy: -103.668 where: short stacking energy: -55.215 Base-Backbone interact. energy: 0.396 local terms energy: -117.433283 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -25.537 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: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -685.694377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.694377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.694377 (E_RNA) where: Base-Base interactions energy: -469.979 where: short stacking energy: -205.104 Base-Backbone interact. energy: -0.458 local terms energy: -215.257425 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -61.437 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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -687.030931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.030931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.030931 (E_RNA) where: Base-Base interactions energy: -459.752 where: short stacking energy: -221.985 Base-Backbone interact. energy: -1.325 local terms energy: -225.953718 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -66.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -604.076522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.076522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.076522 (E_RNA) where: Base-Base interactions energy: -402.552 where: short stacking energy: -180.199 Base-Backbone interact. energy: -0.295 local terms energy: -201.230155 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -612.297993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.297993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.297993 (E_RNA) where: Base-Base interactions energy: -400.590 where: short stacking energy: -196.638 Base-Backbone interact. energy: -0.011 local terms energy: -211.697305 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -60.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -520.395706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.395706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.395706 (E_RNA) where: Base-Base interactions energy: -362.083 where: short stacking energy: -154.733 Base-Backbone interact. energy: -1.333 local terms energy: -156.980075 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -458.045510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.045510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.045510 (E_RNA) where: Base-Base interactions energy: -300.697 where: short stacking energy: -132.350 Base-Backbone interact. energy: -1.707 local terms energy: -155.642033 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -20.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -434.561843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.561843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.561843 (E_RNA) where: Base-Base interactions energy: -286.847 where: short stacking energy: -126.605 Base-Backbone interact. energy: -0.093 local terms energy: -147.620948 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -24.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -322.036657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.036657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.036657 (E_RNA) where: Base-Base interactions energy: -169.860 where: short stacking energy: -95.046 Base-Backbone interact. energy: -1.383 local terms energy: -150.793128 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -22.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -225.784513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.784513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.784513 (E_RNA) where: Base-Base interactions energy: -108.738 where: short stacking energy: -65.550 Base-Backbone interact. energy: -0.882 local terms energy: -116.164657 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -173.634071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.634071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.634071 (E_RNA) where: Base-Base interactions energy: -75.523 where: short stacking energy: -57.866 Base-Backbone interact. energy: 1.353 local terms energy: -99.464312 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -689.844425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.844425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.844425 (E_RNA) where: Base-Base interactions energy: -474.868 where: short stacking energy: -203.142 Base-Backbone interact. energy: -0.143 local terms energy: -214.833778 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -59.165 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: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -683.721936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.721936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.721936 (E_RNA) where: Base-Base interactions energy: -461.826 where: short stacking energy: -212.050 Base-Backbone interact. energy: -1.103 local terms energy: -220.793325 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -68.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -587.576290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.576290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.576290 (E_RNA) where: Base-Base interactions energy: -407.494 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.353 local terms energy: -179.729664 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -48.383 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: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -600.809605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.809605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.809605 (E_RNA) where: Base-Base interactions energy: -393.577 where: short stacking energy: -182.866 Base-Backbone interact. energy: 0.743 local terms energy: -207.974985 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -56.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -538.692539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.692539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.692539 (E_RNA) where: Base-Base interactions energy: -350.899 where: short stacking energy: -147.290 Base-Backbone interact. energy: -0.937 local terms energy: -186.855915 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -438.715770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.715770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.715770 (E_RNA) where: Base-Base interactions energy: -275.279 where: short stacking energy: -117.943 Base-Backbone interact. energy: 1.663 local terms energy: -165.099667 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -449.558613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.558613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.558613 (E_RNA) where: Base-Base interactions energy: -307.103 where: short stacking energy: -121.501 Base-Backbone interact. energy: -1.434 local terms energy: -141.021783 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -344.203883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.203883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.203883 (E_RNA) where: Base-Base interactions energy: -223.219 where: short stacking energy: -91.696 Base-Backbone interact. energy: -0.325 local terms energy: -120.660190 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -9.168 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: 219 Temperature: 1.300000 Total energy: -270.015284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.015284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.015284 (E_RNA) where: Base-Base interactions energy: -147.184 where: short stacking energy: -86.868 Base-Backbone interact. energy: -1.371 local terms energy: -121.460193 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -9.566 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: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -180.464340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.464340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.464340 (E_RNA) where: Base-Base interactions energy: -60.867 where: short stacking energy: -53.435 Base-Backbone interact. energy: 0.113 local terms energy: -119.710421 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -1.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -691.927007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.927007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.927007 (E_RNA) where: Base-Base interactions energy: -468.557 where: short stacking energy: -227.642 Base-Backbone interact. energy: -0.956 local terms energy: -222.413698 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -35.161 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: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -676.186150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.186150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.186150 (E_RNA) where: Base-Base interactions energy: -465.864 where: short stacking energy: -197.805 Base-Backbone interact. energy: -0.866 local terms energy: -209.455493 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -60.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -619.912830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.912830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.912830 (E_RNA) where: Base-Base interactions energy: -410.951 where: short stacking energy: -202.450 Base-Backbone interact. energy: -0.015 local terms energy: -208.946498 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -30.930 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: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -588.531582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.531582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531582 (E_RNA) where: Base-Base interactions energy: -392.825 where: short stacking energy: -178.492 Base-Backbone interact. energy: -0.982 local terms energy: -194.724341 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -506.261665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.261665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.261665 (E_RNA) where: Base-Base interactions energy: -342.597 where: short stacking energy: -156.412 Base-Backbone interact. energy: -2.686 local terms energy: -160.978533 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -457.066841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.066841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.066841 (E_RNA) where: Base-Base interactions energy: -299.765 where: short stacking energy: -144.854 Base-Backbone interact. energy: -0.467 local terms energy: -156.835004 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -440.582639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.582639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.582639 (E_RNA) where: Base-Base interactions energy: -287.187 where: short stacking energy: -108.678 Base-Backbone interact. energy: -0.949 local terms energy: -152.446811 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -17.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -334.268431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.268431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.268431 (E_RNA) where: Base-Base interactions energy: -189.951 where: short stacking energy: -102.776 Base-Backbone interact. energy: 0.753 local terms energy: -145.070000 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -25.755 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: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -257.523444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.523444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.523444 (E_RNA) where: Base-Base interactions energy: -118.760 where: short stacking energy: -74.963 Base-Backbone interact. energy: -0.442 local terms energy: -138.321425 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -166.639330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.639330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.639330 (E_RNA) where: Base-Base interactions energy: -48.188 where: short stacking energy: -45.995 Base-Backbone interact. energy: 1.648 local terms energy: -120.099538 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -3.881 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: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -691.154915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.154915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.154915 (E_RNA) where: Base-Base interactions energy: -459.801 where: short stacking energy: -206.922 Base-Backbone interact. energy: -1.381 local terms energy: -229.972351 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -68.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -633.549520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.549520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.549520 (E_RNA) where: Base-Base interactions energy: -414.100 where: short stacking energy: -212.963 Base-Backbone interact. energy: -0.007 local terms energy: -219.442606 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -69.332 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: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -649.086309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.086309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.086309 (E_RNA) where: Base-Base interactions energy: -433.940 where: short stacking energy: -190.304 Base-Backbone interact. energy: -0.459 local terms energy: -214.686940 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -64.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -591.137395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.137395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.137395 (E_RNA) where: Base-Base interactions energy: -410.673 where: short stacking energy: -171.311 Base-Backbone interact. energy: 1.317 local terms energy: -181.780846 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -44.971 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: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -520.740264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.740264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.740264 (E_RNA) where: Base-Base interactions energy: -345.045 where: short stacking energy: -142.090 Base-Backbone interact. energy: -0.847 local terms energy: -174.848119 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -484.402886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.402886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.402886 (E_RNA) where: Base-Base interactions energy: -333.027 where: short stacking energy: -131.819 Base-Backbone interact. energy: -1.053 local terms energy: -150.322431 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -472.777607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.777607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.777607 (E_RNA) where: Base-Base interactions energy: -309.666 where: short stacking energy: -140.615 Base-Backbone interact. energy: 1.252 local terms energy: -164.363685 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -322.332560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.332560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.332560 (E_RNA) where: Base-Base interactions energy: -173.954 where: short stacking energy: -94.784 Base-Backbone interact. energy: 1.157 local terms energy: -149.536060 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -13.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -241.497329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.497329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.497329 (E_RNA) where: Base-Base interactions energy: -104.333 where: short stacking energy: -63.874 Base-Backbone interact. energy: -1.896 local terms energy: -135.268563 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -196.440463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.440463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.440463 (E_RNA) where: Base-Base interactions energy: -78.141 where: short stacking energy: -67.265 Base-Backbone interact. energy: 0.599 local terms energy: -118.898310 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -642.912823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.912823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.912823 (E_RNA) where: Base-Base interactions energy: -431.459 where: short stacking energy: -208.949 Base-Backbone interact. energy: -0.111 local terms energy: -211.343062 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -65.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -682.756659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.756659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.756659 (E_RNA) where: Base-Base interactions energy: -458.228 where: short stacking energy: -209.678 Base-Backbone interact. energy: -1.022 local terms energy: -223.505914 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -69.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -637.946455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.946455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.946455 (E_RNA) where: Base-Base interactions energy: -433.595 where: short stacking energy: -202.486 Base-Backbone interact. energy: 1.154 local terms energy: -205.505932 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -58.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -583.006066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.006066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.006066 (E_RNA) where: Base-Base interactions energy: -399.044 where: short stacking energy: -170.949 Base-Backbone interact. energy: -1.167 local terms energy: -182.795702 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -493.851862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.851862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.851862 (E_RNA) where: Base-Base interactions energy: -333.690 where: short stacking energy: -137.581 Base-Backbone interact. energy: 2.847 local terms energy: -163.008779 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -509.014628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.014628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.014628 (E_RNA) where: Base-Base interactions energy: -332.072 where: short stacking energy: -140.108 Base-Backbone interact. energy: -2.755 local terms energy: -174.187012 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -38.430 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: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -449.000267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.000267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.000267 (E_RNA) where: Base-Base interactions energy: -276.331 where: short stacking energy: -123.708 Base-Backbone interact. energy: -1.490 local terms energy: -171.178824 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -28.321 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: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -313.389891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.389891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.389891 (E_RNA) where: Base-Base interactions energy: -190.441 where: short stacking energy: -97.459 Base-Backbone interact. energy: 3.468 local terms energy: -126.417282 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -13.163 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: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -218.564563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.564563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.564563 (E_RNA) where: Base-Base interactions energy: -97.216 where: short stacking energy: -60.256 Base-Backbone interact. energy: -0.560 local terms energy: -120.788326 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -17.682 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: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -174.920578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.920578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.920578 (E_RNA) where: Base-Base interactions energy: -54.057 where: short stacking energy: -46.194 Base-Backbone interact. energy: -1.749 local terms energy: -119.114074 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: 3.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -652.318938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.318938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.318938 (E_RNA) where: Base-Base interactions energy: -432.895 where: short stacking energy: -217.097 Base-Backbone interact. energy: -0.008 local terms energy: -219.415891 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -33.737 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: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -687.839282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.839282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.839282 (E_RNA) where: Base-Base interactions energy: -469.898 where: short stacking energy: -207.941 Base-Backbone interact. energy: -0.982 local terms energy: -216.959174 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -67.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -647.296365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.296365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.296365 (E_RNA) where: Base-Base interactions energy: -437.803 where: short stacking energy: -195.507 Base-Backbone interact. energy: -0.640 local terms energy: -208.852973 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -36.383 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: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -572.387936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.387936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.387936 (E_RNA) where: Base-Base interactions energy: -377.891 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.875 local terms energy: -193.622017 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -508.453338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.453338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.453338 (E_RNA) where: Base-Base interactions energy: -333.595 where: short stacking energy: -144.544 Base-Backbone interact. energy: -1.203 local terms energy: -173.655174 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -24.933 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: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -521.523256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.523256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.523256 (E_RNA) where: Base-Base interactions energy: -359.031 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.410 local terms energy: -162.082529 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -452.509222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.509222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.509222 (E_RNA) where: Base-Base interactions energy: -293.835 where: short stacking energy: -129.200 Base-Backbone interact. energy: -0.834 local terms energy: -157.840291 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -27.620 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: 223 Temperature: 1.250000 Total energy: -329.824007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.824007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.824007 (E_RNA) where: Base-Base interactions energy: -189.208 where: short stacking energy: -96.493 Base-Backbone interact. energy: -1.992 local terms energy: -138.623333 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -6.779 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: 223 Temperature: 1.300000 Total energy: -210.232779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.232779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.232779 (E_RNA) where: Base-Base interactions energy: -92.313 where: short stacking energy: -54.964 Base-Backbone interact. energy: -1.310 local terms energy: -116.609704 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: 0.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -169.584324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.584324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.584324 (E_RNA) where: Base-Base interactions energy: -45.212 where: short stacking energy: -43.871 Base-Backbone interact. energy: -0.630 local terms energy: -123.741842 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: 0.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -686.027724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.027724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.027724 (E_RNA) where: Base-Base interactions energy: -472.429 where: short stacking energy: -214.836 Base-Backbone interact. energy: -1.911 local terms energy: -211.687977 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -68.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -644.623185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.623185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.623185 (E_RNA) where: Base-Base interactions energy: -429.833 where: short stacking energy: -205.355 Base-Backbone interact. energy: -0.006 local terms energy: -214.784272 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -63.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -654.203135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.203135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.203135 (E_RNA) where: Base-Base interactions energy: -450.270 where: short stacking energy: -217.884 Base-Backbone interact. energy: 0.887 local terms energy: -204.819938 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -65.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -579.122443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.122443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.122443 (E_RNA) where: Base-Base interactions energy: -392.391 where: short stacking energy: -171.159 Base-Backbone interact. energy: 0.611 local terms energy: -187.342508 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -527.860461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.860461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.860461 (E_RNA) where: Base-Base interactions energy: -367.687 where: short stacking energy: -154.560 Base-Backbone interact. energy: -1.219 local terms energy: -158.954470 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -485.783738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.783738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.783738 (E_RNA) where: Base-Base interactions energy: -322.277 where: short stacking energy: -128.603 Base-Backbone interact. energy: -0.705 local terms energy: -162.801424 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -31.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -465.763530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.763530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.763530 (E_RNA) where: Base-Base interactions energy: -304.497 where: short stacking energy: -136.049 Base-Backbone interact. energy: -0.727 local terms energy: -160.540065 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -37.706 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: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -320.699065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.699065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.699065 (E_RNA) where: Base-Base interactions energy: -181.265 where: short stacking energy: -92.689 Base-Backbone interact. energy: -0.572 local terms energy: -138.861663 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -13.602 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: 224 Temperature: 1.300000 Total energy: -233.939498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.939498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.939498 (E_RNA) where: Base-Base interactions energy: -91.960 where: short stacking energy: -61.390 Base-Backbone interact. energy: 1.208 local terms energy: -143.187700 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -7.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -174.505788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.505788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.505788 (E_RNA) where: Base-Base interactions energy: -59.329 where: short stacking energy: -57.464 Base-Backbone interact. energy: 0.555 local terms energy: -115.732327 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -4.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -688.711929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.711929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.711929 (E_RNA) where: Base-Base interactions energy: -476.031 where: short stacking energy: -216.025 Base-Backbone interact. energy: 0.410 local terms energy: -213.091098 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -65.024 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: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -638.820955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.820955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.820955 (E_RNA) where: Base-Base interactions energy: -423.291 where: short stacking energy: -195.847 Base-Backbone interact. energy: 0.393 local terms energy: -215.922636 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -60.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -656.875799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.875799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.875799 (E_RNA) where: Base-Base interactions energy: -453.615 where: short stacking energy: -208.622 Base-Backbone interact. energy: -0.353 local terms energy: -202.908023 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -58.532 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: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -578.272153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.272153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.272153 (E_RNA) where: Base-Base interactions energy: -399.570 where: short stacking energy: -166.313 Base-Backbone interact. energy: -1.257 local terms energy: -177.444647 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -537.160330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.160330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.160330 (E_RNA) where: Base-Base interactions energy: -360.804 where: short stacking energy: -148.985 Base-Backbone interact. energy: -0.331 local terms energy: -176.025762 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -37.584 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: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -486.624471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.624471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.624471 (E_RNA) where: Base-Base interactions energy: -327.179 where: short stacking energy: -148.946 Base-Backbone interact. energy: -1.767 local terms energy: -157.678847 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -26.664 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: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -468.373848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.373848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.373848 (E_RNA) where: Base-Base interactions energy: -294.157 where: short stacking energy: -129.657 Base-Backbone interact. energy: 0.914 local terms energy: -175.130971 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -325.876548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.876548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.876548 (E_RNA) where: Base-Base interactions energy: -185.916 where: short stacking energy: -87.291 Base-Backbone interact. energy: -0.148 local terms energy: -139.812557 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -13.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -274.856544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.856544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.856544 (E_RNA) where: Base-Base interactions energy: -139.249 where: short stacking energy: -80.579 Base-Backbone interact. energy: 0.636 local terms energy: -136.242990 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -9.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -187.356901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.356901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.356901 (E_RNA) where: Base-Base interactions energy: -74.999 where: short stacking energy: -53.752 Base-Backbone interact. energy: -1.364 local terms energy: -110.994592 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -2.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -697.463273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.463273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.463273 (E_RNA) where: Base-Base interactions energy: -484.044 where: short stacking energy: -214.305 Base-Backbone interact. energy: -0.711 local terms energy: -212.708709 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -67.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -641.661637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.661637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.661637 (E_RNA) where: Base-Base interactions energy: -420.595 where: short stacking energy: -199.573 Base-Backbone interact. energy: -0.419 local terms energy: -220.647881 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -62.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -668.787583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.787583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.787583 (E_RNA) where: Base-Base interactions energy: -443.000 where: short stacking energy: -205.391 Base-Backbone interact. energy: -1.109 local terms energy: -224.678447 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -66.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -558.619900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.619900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.619900 (E_RNA) where: Base-Base interactions energy: -365.339 where: short stacking energy: -170.011 Base-Backbone interact. energy: -0.597 local terms energy: -192.684317 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -553.574085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.574085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.574085 (E_RNA) where: Base-Base interactions energy: -370.049 where: short stacking energy: -156.287 Base-Backbone interact. energy: -1.655 local terms energy: -181.869358 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -41.788 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: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -488.392021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.392021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.392021 (E_RNA) where: Base-Base interactions energy: -330.489 where: short stacking energy: -125.787 Base-Backbone interact. energy: -0.731 local terms energy: -157.171775 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -447.738864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.738864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.738864 (E_RNA) where: Base-Base interactions energy: -303.369 where: short stacking energy: -126.941 Base-Backbone interact. energy: -0.631 local terms energy: -143.738389 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -319.993510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.993510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.993510 (E_RNA) where: Base-Base interactions energy: -179.596 where: short stacking energy: -96.247 Base-Backbone interact. energy: 1.414 local terms energy: -141.811664 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -13.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -317.940690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.940690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.940690 (E_RNA) where: Base-Base interactions energy: -178.036 where: short stacking energy: -88.835 Base-Backbone interact. energy: -0.450 local terms energy: -139.454543 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -15.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -206.001822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.001822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.001822 (E_RNA) where: Base-Base interactions energy: -79.864 where: short stacking energy: -78.518 Base-Backbone interact. energy: -0.965 local terms energy: -125.172401 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -14.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -701.412625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.412625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.412625 (E_RNA) where: Base-Base interactions energy: -473.796 where: short stacking energy: -215.240 Base-Backbone interact. energy: -0.747 local terms energy: -226.869652 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -66.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -661.070889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.070889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.070889 (E_RNA) where: Base-Base interactions energy: -451.296 where: short stacking energy: -206.271 Base-Backbone interact. energy: -0.627 local terms energy: -209.148649 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -61.309 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: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -634.776523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.776523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.776523 (E_RNA) where: Base-Base interactions energy: -432.249 where: short stacking energy: -192.846 Base-Backbone interact. energy: 0.135 local terms energy: -202.661800 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -59.723 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: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -562.148651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.148651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.148651 (E_RNA) where: Base-Base interactions energy: -369.129 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.633 local terms energy: -192.386667 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -53.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -556.567635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.567635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.567635 (E_RNA) where: Base-Base interactions energy: -372.854 where: short stacking energy: -176.459 Base-Backbone interact. energy: -0.569 local terms energy: -183.145232 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -493.790015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.790015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.790015 (E_RNA) where: Base-Base interactions energy: -322.965 where: short stacking energy: -142.109 Base-Backbone interact. energy: -1.378 local terms energy: -169.447221 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -28.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -409.608380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.608380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.608380 (E_RNA) where: Base-Base interactions energy: -264.183 where: short stacking energy: -129.199 Base-Backbone interact. energy: -1.300 local terms energy: -144.124893 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -320.407984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.407984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.407984 (E_RNA) where: Base-Base interactions energy: -186.299 where: short stacking energy: -96.871 Base-Backbone interact. energy: -0.583 local terms energy: -133.525372 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -18.268 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: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -350.390038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.390038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.390038 (E_RNA) where: Base-Base interactions energy: -211.298 where: short stacking energy: -112.078 Base-Backbone interact. energy: -0.941 local terms energy: -138.150263 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -29.830 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: 227 Temperature: 1.350000 Total energy: -232.358333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.358333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.358333 (E_RNA) where: Base-Base interactions energy: -112.465 where: short stacking energy: -54.656 Base-Backbone interact. energy: -0.750 local terms energy: -119.143370 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: 7.390 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: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -689.192228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.192228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.192228 (E_RNA) where: Base-Base interactions energy: -464.976 where: short stacking energy: -207.906 Base-Backbone interact. energy: -0.718 local terms energy: -223.498625 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -63.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -689.384873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.384873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.384873 (E_RNA) where: Base-Base interactions energy: -472.265 where: short stacking energy: -202.830 Base-Backbone interact. energy: -0.811 local terms energy: -216.308538 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -68.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -628.676222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.676222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.676222 (E_RNA) where: Base-Base interactions energy: -415.207 where: short stacking energy: -189.724 Base-Backbone interact. energy: -1.323 local terms energy: -212.146566 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -34.261 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: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -560.551822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.551822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.551822 (E_RNA) where: Base-Base interactions energy: -377.892 where: short stacking energy: -162.801 Base-Backbone interact. energy: -2.162 local terms energy: -180.498610 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -43.370 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: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -553.277469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.277469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.277469 (E_RNA) where: Base-Base interactions energy: -370.232 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.275 local terms energy: -182.770134 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -46.608 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: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -500.072890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.072890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.072890 (E_RNA) where: Base-Base interactions energy: -338.827 where: short stacking energy: -135.950 Base-Backbone interact. energy: 2.979 local terms energy: -164.224731 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -31.750 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: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -449.946255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.946255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.946255 (E_RNA) where: Base-Base interactions energy: -301.471 where: short stacking energy: -144.801 Base-Backbone interact. energy: -0.653 local terms energy: -147.821481 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -343.668650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.668650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.668650 (E_RNA) where: Base-Base interactions energy: -194.166 where: short stacking energy: -106.985 Base-Backbone interact. energy: -0.596 local terms energy: -148.906563 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -245.537921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.537921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.537921 (E_RNA) where: Base-Base interactions energy: -115.513 where: short stacking energy: -66.477 Base-Backbone interact. energy: -2.575 local terms energy: -127.450001 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: 0.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -262.581672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.581672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.581672 (E_RNA) where: Base-Base interactions energy: -156.947 where: short stacking energy: -82.597 Base-Backbone interact. energy: 1.417 local terms energy: -107.051658 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -16.595 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: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -673.695369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.695369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.695369 (E_RNA) where: Base-Base interactions energy: -447.647 where: short stacking energy: -205.452 Base-Backbone interact. energy: -0.845 local terms energy: -225.203774 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -62.062 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: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -645.338691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.338691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.338691 (E_RNA) where: Base-Base interactions energy: -425.588 where: short stacking energy: -202.524 Base-Backbone interact. energy: -0.125 local terms energy: -219.625928 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -60.662 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: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -673.539637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.539637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.539637 (E_RNA) where: Base-Base interactions energy: -467.078 where: short stacking energy: -204.242 Base-Backbone interact. energy: -1.754 local terms energy: -204.707529 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -63.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -552.134949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.134949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.134949 (E_RNA) where: Base-Base interactions energy: -364.374 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.117 local terms energy: -187.644349 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -41.276 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: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -545.889435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.889435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.889435 (E_RNA) where: Base-Base interactions energy: -365.150 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.594 local terms energy: -180.145815 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -486.557598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.557598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.557598 (E_RNA) where: Base-Base interactions energy: -324.953 where: short stacking energy: -136.100 Base-Backbone interact. energy: 0.043 local terms energy: -161.647980 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -29.748 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: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -470.134828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.134828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.134828 (E_RNA) where: Base-Base interactions energy: -305.539 where: short stacking energy: -143.347 Base-Backbone interact. energy: -1.347 local terms energy: -163.248538 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -42.078 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: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -312.170031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.170031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.170031 (E_RNA) where: Base-Base interactions energy: -184.492 where: short stacking energy: -89.929 Base-Backbone interact. energy: -0.792 local terms energy: -126.885903 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -10.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -246.892807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.892807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.892807 (E_RNA) where: Base-Base interactions energy: -121.861 where: short stacking energy: -77.246 Base-Backbone interact. energy: 0.765 local terms energy: -125.796781 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -1.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -245.010780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.010780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.010780 (E_RNA) where: Base-Base interactions energy: -133.157 where: short stacking energy: -71.200 Base-Backbone interact. energy: -1.287 local terms energy: -110.566974 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: 1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -700.231338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.231338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.231338 (E_RNA) where: Base-Base interactions energy: -464.571 where: short stacking energy: -213.500 Base-Backbone interact. energy: -0.379 local terms energy: -235.282011 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -69.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -644.628415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.628415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.628415 (E_RNA) where: Base-Base interactions energy: -430.225 where: short stacking energy: -214.703 Base-Backbone interact. energy: 0.874 local terms energy: -215.277581 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -63.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -564.025908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.025908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.025908 (E_RNA) where: Base-Base interactions energy: -378.778 where: short stacking energy: -161.627 Base-Backbone interact. energy: -2.534 local terms energy: -182.713787 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -619.991726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.991726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.991726 (E_RNA) where: Base-Base interactions energy: -422.514 where: short stacking energy: -179.549 Base-Backbone interact. energy: -1.014 local terms energy: -196.463834 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -61.667 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: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -524.923186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.923186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.923186 (E_RNA) where: Base-Base interactions energy: -344.613 where: short stacking energy: -145.626 Base-Backbone interact. energy: -0.440 local terms energy: -179.870527 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -469.273025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.273025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.273025 (E_RNA) where: Base-Base interactions energy: -306.133 where: short stacking energy: -123.377 Base-Backbone interact. energy: -1.645 local terms energy: -161.495262 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -28.595 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: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -465.684177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.684177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.684177 (E_RNA) where: Base-Base interactions energy: -307.053 where: short stacking energy: -135.501 Base-Backbone interact. energy: -0.426 local terms energy: -158.205130 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -32.500 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: 230 Temperature: 1.250000 Total energy: -328.332557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.332557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.332557 (E_RNA) where: Base-Base interactions energy: -186.525 where: short stacking energy: -110.410 Base-Backbone interact. energy: -1.198 local terms energy: -140.609822 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -8.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -205.564625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.564625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.564625 (E_RNA) where: Base-Base interactions energy: -82.902 where: short stacking energy: -64.622 Base-Backbone interact. energy: 2.396 local terms energy: -125.058826 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -218.940128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.940128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.940128 (E_RNA) where: Base-Base interactions energy: -109.556 where: short stacking energy: -77.473 Base-Backbone interact. energy: -0.302 local terms energy: -109.082375 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -696.133256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.133256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.133256 (E_RNA) where: Base-Base interactions energy: -469.217 where: short stacking energy: -215.463 Base-Backbone interact. energy: -1.790 local terms energy: -225.126257 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -70.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -649.263264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.263264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.263264 (E_RNA) where: Base-Base interactions energy: -433.985 where: short stacking energy: -208.212 Base-Backbone interact. energy: -0.532 local terms energy: -214.745822 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -64.251 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: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -587.248040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.248040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.248040 (E_RNA) where: Base-Base interactions energy: -401.454 where: short stacking energy: -180.358 Base-Backbone interact. energy: -0.498 local terms energy: -185.296365 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -651.494970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.494970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.494970 (E_RNA) where: Base-Base interactions energy: -443.199 where: short stacking energy: -208.210 Base-Backbone interact. energy: -1.398 local terms energy: -206.898013 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -64.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -529.646585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.646585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.646585 (E_RNA) where: Base-Base interactions energy: -350.784 where: short stacking energy: -145.458 Base-Backbone interact. energy: -0.709 local terms energy: -178.153530 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -480.236020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.236020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.236020 (E_RNA) where: Base-Base interactions energy: -306.957 where: short stacking energy: -143.682 Base-Backbone interact. energy: -1.292 local terms energy: -171.987521 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -477.306118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.306118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.306118 (E_RNA) where: Base-Base interactions energy: -326.628 where: short stacking energy: -126.054 Base-Backbone interact. energy: -0.084 local terms energy: -150.593910 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -287.836403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.836403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.836403 (E_RNA) where: Base-Base interactions energy: -167.490 where: short stacking energy: -73.046 Base-Backbone interact. energy: -0.137 local terms energy: -120.209218 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -5.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -183.827875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.827875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.827875 (E_RNA) where: Base-Base interactions energy: -80.706 where: short stacking energy: -47.843 Base-Backbone interact. energy: 0.099 local terms energy: -103.221219 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: 7.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -242.736875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.736875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.736875 (E_RNA) where: Base-Base interactions energy: -126.067 where: short stacking energy: -62.669 Base-Backbone interact. energy: 0.376 local terms energy: -117.045713 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: 2.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -655.466782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.466782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.466782 (E_RNA) where: Base-Base interactions energy: -426.705 where: short stacking energy: -215.518 Base-Backbone interact. energy: -0.336 local terms energy: -228.425240 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -38.162 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -663.385076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.385076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.385076 (E_RNA) where: Base-Base interactions energy: -437.593 where: short stacking energy: -205.204 Base-Backbone interact. energy: 0.494 local terms energy: -226.285858 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -67.643 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: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -640.749329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.749329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.749329 (E_RNA) where: Base-Base interactions energy: -426.557 where: short stacking energy: -190.591 Base-Backbone interact. energy: -0.780 local terms energy: -213.412179 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -62.247 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: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -582.573967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.573967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.573967 (E_RNA) where: Base-Base interactions energy: -404.350 where: short stacking energy: -177.722 Base-Backbone interact. energy: -0.891 local terms energy: -177.333400 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -25.166 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: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -515.579296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.579296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.579296 (E_RNA) where: Base-Base interactions energy: -341.908 where: short stacking energy: -136.394 Base-Backbone interact. energy: -1.397 local terms energy: -172.273878 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -477.663898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.663898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.663898 (E_RNA) where: Base-Base interactions energy: -305.286 where: short stacking energy: -138.671 Base-Backbone interact. energy: -2.149 local terms energy: -170.228633 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -486.469245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.469245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.469245 (E_RNA) where: Base-Base interactions energy: -321.667 where: short stacking energy: -133.227 Base-Backbone interact. energy: 1.874 local terms energy: -166.676008 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -322.482734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.482734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.482734 (E_RNA) where: Base-Base interactions energy: -177.389 where: short stacking energy: -95.294 Base-Backbone interact. energy: 0.274 local terms energy: -145.366929 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -266.720151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.720151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.720151 (E_RNA) where: Base-Base interactions energy: -150.086 where: short stacking energy: -75.961 Base-Backbone interact. energy: 0.782 local terms energy: -117.416179 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -7.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -168.617088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.617088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.617088 (E_RNA) where: Base-Base interactions energy: -63.689 where: short stacking energy: -46.502 Base-Backbone interact. energy: -1.606 local terms energy: -103.321972 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -0.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -651.577467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.577467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.577467 (E_RNA) where: Base-Base interactions energy: -426.612 where: short stacking energy: -214.202 Base-Backbone interact. energy: -0.221 local terms energy: -224.744573 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -33.604 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: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -676.774594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.774594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.774594 (E_RNA) where: Base-Base interactions energy: -457.347 where: short stacking energy: -217.179 Base-Backbone interact. energy: 0.051 local terms energy: -219.479141 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -66.141 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: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -650.597430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.597430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.597430 (E_RNA) where: Base-Base interactions energy: -441.763 where: short stacking energy: -207.989 Base-Backbone interact. energy: -0.593 local terms energy: -208.242031 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -66.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -544.110746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.110746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.110746 (E_RNA) where: Base-Base interactions energy: -361.550 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.663 local terms energy: -181.897684 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -481.646760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.646760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.646760 (E_RNA) where: Base-Base interactions energy: -311.216 where: short stacking energy: -144.779 Base-Backbone interact. energy: -1.149 local terms energy: -169.281956 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -43.451 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: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -483.691186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.691186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.691186 (E_RNA) where: Base-Base interactions energy: -334.748 where: short stacking energy: -151.025 Base-Backbone interact. energy: -1.190 local terms energy: -147.752503 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -31.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -472.477624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.477624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.477624 (E_RNA) where: Base-Base interactions energy: -305.809 where: short stacking energy: -138.898 Base-Backbone interact. energy: -0.223 local terms energy: -166.445244 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -27.737 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: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -297.697945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.697945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.697945 (E_RNA) where: Base-Base interactions energy: -152.649 where: short stacking energy: -84.599 Base-Backbone interact. energy: 0.225 local terms energy: -145.273864 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -17.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -256.821215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.821215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.821215 (E_RNA) where: Base-Base interactions energy: -144.637 where: short stacking energy: -78.580 Base-Backbone interact. energy: -1.489 local terms energy: -110.694308 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -4.166 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: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -186.267283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.267283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.267283 (E_RNA) where: Base-Base interactions energy: -77.822 where: short stacking energy: -63.971 Base-Backbone interact. energy: -1.332 local terms energy: -107.113043 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: 4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -701.388189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.388189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.388189 (E_RNA) where: Base-Base interactions energy: -479.143 where: short stacking energy: -221.781 Base-Backbone interact. energy: -0.939 local terms energy: -221.305331 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -64.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -646.886470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.886470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.886470 (E_RNA) where: Base-Base interactions energy: -425.925 where: short stacking energy: -206.424 Base-Backbone interact. energy: -0.459 local terms energy: -220.502832 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -66.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -650.592382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.592382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.592382 (E_RNA) where: Base-Base interactions energy: -446.914 where: short stacking energy: -207.576 Base-Backbone interact. energy: -0.580 local terms energy: -203.098630 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -58.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -578.255188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.255188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.255188 (E_RNA) where: Base-Base interactions energy: -385.091 where: short stacking energy: -167.228 Base-Backbone interact. energy: -1.058 local terms energy: -192.106020 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -497.240767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.240767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.240767 (E_RNA) where: Base-Base interactions energy: -322.306 where: short stacking energy: -148.993 Base-Backbone interact. energy: -1.018 local terms energy: -173.916933 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -455.172927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.172927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.172927 (E_RNA) where: Base-Base interactions energy: -305.073 where: short stacking energy: -134.340 Base-Backbone interact. energy: -0.335 local terms energy: -149.764910 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -465.706485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.706485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.706485 (E_RNA) where: Base-Base interactions energy: -309.204 where: short stacking energy: -122.636 Base-Backbone interact. energy: 1.085 local terms energy: -157.588005 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -27.671 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: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -318.740898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.740898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.740898 (E_RNA) where: Base-Base interactions energy: -177.260 where: short stacking energy: -91.280 Base-Backbone interact. energy: -0.603 local terms energy: -140.877764 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -12.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -264.347137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.347137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.347137 (E_RNA) where: Base-Base interactions energy: -151.052 where: short stacking energy: -72.032 Base-Backbone interact. energy: 3.080 local terms energy: -116.375980 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -5.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -179.858801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.858801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.858801 (E_RNA) where: Base-Base interactions energy: -57.661 where: short stacking energy: -56.227 Base-Backbone interact. energy: -0.521 local terms energy: -121.676587 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -705.203372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.203372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.203372 (E_RNA) where: Base-Base interactions energy: -487.173 where: short stacking energy: -225.784 Base-Backbone interact. energy: -1.820 local terms energy: -216.210312 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -66.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -634.888711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.888711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.888711 (E_RNA) where: Base-Base interactions energy: -438.082 where: short stacking energy: -209.906 Base-Backbone interact. energy: -0.051 local terms energy: -196.755429 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -58.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -611.937448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.937448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.937448 (E_RNA) where: Base-Base interactions energy: -417.832 where: short stacking energy: -195.151 Base-Backbone interact. energy: -0.518 local terms energy: -193.586790 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -60.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -570.313423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.313423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.313423 (E_RNA) where: Base-Base interactions energy: -383.855 where: short stacking energy: -164.844 Base-Backbone interact. energy: -1.293 local terms energy: -185.165183 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -526.180854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.180854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.180854 (E_RNA) where: Base-Base interactions energy: -350.727 where: short stacking energy: -165.503 Base-Backbone interact. energy: -1.443 local terms energy: -174.010644 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -43.729 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: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -476.199306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.199306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.199306 (E_RNA) where: Base-Base interactions energy: -322.680 where: short stacking energy: -146.215 Base-Backbone interact. energy: -1.419 local terms energy: -152.100215 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -473.078868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.078868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.078868 (E_RNA) where: Base-Base interactions energy: -301.165 where: short stacking energy: -126.361 Base-Backbone interact. energy: -0.544 local terms energy: -171.370157 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -322.173374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.173374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.173374 (E_RNA) where: Base-Base interactions energy: -177.131 where: short stacking energy: -94.070 Base-Backbone interact. energy: 0.384 local terms energy: -145.426530 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -16.974 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: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -228.493075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.493075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.493075 (E_RNA) where: Base-Base interactions energy: -124.959 where: short stacking energy: -73.739 Base-Backbone interact. energy: -0.789 local terms energy: -102.745215 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: 1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -172.906283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.906283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.906283 (E_RNA) where: Base-Base interactions energy: -48.844 where: short stacking energy: -42.491 Base-Backbone interact. energy: -1.318 local terms energy: -122.744246 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -0.167 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: 236 Temperature: 0.900000 Total energy: -706.746889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.746889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.746889 (E_RNA) where: Base-Base interactions energy: -478.654 where: short stacking energy: -221.408 Base-Backbone interact. energy: -1.372 local terms energy: -226.720300 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -67.256 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: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -650.155040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.155040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.155040 (E_RNA) where: Base-Base interactions energy: -445.767 where: short stacking energy: -206.762 Base-Backbone interact. energy: -0.731 local terms energy: -203.657693 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -64.898 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: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -623.167563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.167563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.167563 (E_RNA) where: Base-Base interactions energy: -415.852 where: short stacking energy: -207.775 Base-Backbone interact. energy: -0.715 local terms energy: -206.600535 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -25.265 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: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -567.416713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.416713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.416713 (E_RNA) where: Base-Base interactions energy: -384.640 where: short stacking energy: -151.820 Base-Backbone interact. energy: -0.407 local terms energy: -182.369664 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -558.133450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.133450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.133450 (E_RNA) where: Base-Base interactions energy: -381.446 where: short stacking energy: -171.061 Base-Backbone interact. energy: 0.076 local terms energy: -176.763599 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -482.525685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.525685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.525685 (E_RNA) where: Base-Base interactions energy: -322.112 where: short stacking energy: -150.233 Base-Backbone interact. energy: 0.490 local terms energy: -160.903686 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -497.843861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.843861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.843861 (E_RNA) where: Base-Base interactions energy: -334.149 where: short stacking energy: -139.689 Base-Backbone interact. energy: -0.199 local terms energy: -163.495717 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -35.576 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: 236 Temperature: 1.250000 Total energy: -313.235304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.235304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.235304 (E_RNA) where: Base-Base interactions energy: -169.763 where: short stacking energy: -93.764 Base-Backbone interact. energy: -0.402 local terms energy: -143.070935 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -192.241557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.241557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.241557 (E_RNA) where: Base-Base interactions energy: -89.395 where: short stacking energy: -68.607 Base-Backbone interact. energy: -0.698 local terms energy: -102.149023 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: 0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -201.305112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.305112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.305112 (E_RNA) where: Base-Base interactions energy: -105.226 where: short stacking energy: -57.244 Base-Backbone interact. energy: -0.730 local terms energy: -95.349484 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: 6.866 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: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -687.853436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.853436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.853436 (E_RNA) where: Base-Base interactions energy: -462.788 where: short stacking energy: -215.216 Base-Backbone interact. energy: -3.342 local terms energy: -221.723644 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -68.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -667.412282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.412282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.412282 (E_RNA) where: Base-Base interactions energy: -456.331 where: short stacking energy: -209.437 Base-Backbone interact. energy: -0.766 local terms energy: -210.315899 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -23.435 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: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -621.410444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.410444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.410444 (E_RNA) where: Base-Base interactions energy: -405.955 where: short stacking energy: -189.780 Base-Backbone interact. energy: -0.411 local terms energy: -215.044510 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -56.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -588.671845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.671845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.671845 (E_RNA) where: Base-Base interactions energy: -396.495 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.856 local terms energy: -191.320726 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -28.141 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: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -505.110780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.110780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.110780 (E_RNA) where: Base-Base interactions energy: -332.857 where: short stacking energy: -146.473 Base-Backbone interact. energy: -1.647 local terms energy: -170.607486 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -475.735418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.735418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.735418 (E_RNA) where: Base-Base interactions energy: -322.682 where: short stacking energy: -150.028 Base-Backbone interact. energy: -2.601 local terms energy: -150.452763 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -35.041 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: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -460.600898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.600898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.600898 (E_RNA) where: Base-Base interactions energy: -298.579 where: short stacking energy: -123.510 Base-Backbone interact. energy: -0.278 local terms energy: -161.743882 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -24.838 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: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -300.275988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.275988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.275988 (E_RNA) where: Base-Base interactions energy: -166.477 where: short stacking energy: -85.645 Base-Backbone interact. energy: 0.799 local terms energy: -134.597651 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -7.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -187.726243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.726243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.726243 (E_RNA) where: Base-Base interactions energy: -74.222 where: short stacking energy: -58.639 Base-Backbone interact. energy: -1.169 local terms energy: -112.335202 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -15.355 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: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -226.698873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.698873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.698873 (E_RNA) where: Base-Base interactions energy: -108.822 where: short stacking energy: -74.140 Base-Backbone interact. energy: -1.555 local terms energy: -116.322709 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -5.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -684.372461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.372461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.372461 (E_RNA) where: Base-Base interactions energy: -470.408 where: short stacking energy: -208.371 Base-Backbone interact. energy: -0.965 local terms energy: -212.999811 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -67.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -647.954252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.954252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.954252 (E_RNA) where: Base-Base interactions energy: -451.499 where: short stacking energy: -217.171 Base-Backbone interact. energy: 0.489 local terms energy: -196.944264 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -63.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -612.158707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.158707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.158707 (E_RNA) where: Base-Base interactions energy: -395.143 where: short stacking energy: -196.792 Base-Backbone interact. energy: -0.965 local terms energy: -216.050695 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -61.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -577.051459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.051459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.051459 (E_RNA) where: Base-Base interactions energy: -391.207 where: short stacking energy: -155.207 Base-Backbone interact. energy: -0.372 local terms energy: -185.472233 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -47.625 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: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -505.364784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.364784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.364784 (E_RNA) where: Base-Base interactions energy: -330.473 where: short stacking energy: -143.436 Base-Backbone interact. energy: -1.663 local terms energy: -173.228276 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -492.899068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.899068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.899068 (E_RNA) where: Base-Base interactions energy: -330.297 where: short stacking energy: -142.708 Base-Backbone interact. energy: 1.218 local terms energy: -163.820783 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -461.225788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.225788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.225788 (E_RNA) where: Base-Base interactions energy: -295.383 where: short stacking energy: -113.867 Base-Backbone interact. energy: -1.157 local terms energy: -164.685430 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -326.823671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.823671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.823671 (E_RNA) where: Base-Base interactions energy: -211.334 where: short stacking energy: -94.533 Base-Backbone interact. energy: -0.764 local terms energy: -114.726216 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -244.659020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.659020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.659020 (E_RNA) where: Base-Base interactions energy: -114.394 where: short stacking energy: -69.281 Base-Backbone interact. energy: 1.778 local terms energy: -132.042448 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -7.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -174.150997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.150997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.150997 (E_RNA) where: Base-Base interactions energy: -65.286 where: short stacking energy: -45.205 Base-Backbone interact. energy: -0.932 local terms energy: -107.932551 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: 14.430 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: 239 Temperature: 0.900000 Total energy: -695.039628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.039628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.039628 (E_RNA) where: Base-Base interactions energy: -473.249 where: short stacking energy: -213.872 Base-Backbone interact. energy: -2.019 local terms energy: -219.772489 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -69.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -617.413246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.413246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.413246 (E_RNA) where: Base-Base interactions energy: -425.424 where: short stacking energy: -190.622 Base-Backbone interact. energy: -0.458 local terms energy: -191.531079 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -54.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -663.587074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.587074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.587074 (E_RNA) where: Base-Base interactions energy: -440.952 where: short stacking energy: -210.470 Base-Backbone interact. energy: -3.466 local terms energy: -219.168787 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -63.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -534.065119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.065119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.065119 (E_RNA) where: Base-Base interactions energy: -341.013 where: short stacking energy: -150.685 Base-Backbone interact. energy: 1.651 local terms energy: -194.702794 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -547.750184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.750184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.750184 (E_RNA) where: Base-Base interactions energy: -375.693 where: short stacking energy: -137.038 Base-Backbone interact. energy: -1.269 local terms energy: -170.788146 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -477.342540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.342540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.342540 (E_RNA) where: Base-Base interactions energy: -314.331 where: short stacking energy: -139.691 Base-Backbone interact. energy: -1.690 local terms energy: -161.321455 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -27.427 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: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -493.195035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.195035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.195035 (E_RNA) where: Base-Base interactions energy: -322.512 where: short stacking energy: -149.465 Base-Backbone interact. energy: -0.864 local terms energy: -169.818931 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -326.673158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.673158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.673158 (E_RNA) where: Base-Base interactions energy: -214.870 where: short stacking energy: -94.227 Base-Backbone interact. energy: -0.569 local terms energy: -111.233896 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -8.973 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: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -276.638441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.638441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.638441 (E_RNA) where: Base-Base interactions energy: -144.337 where: short stacking energy: -84.068 Base-Backbone interact. energy: 0.334 local terms energy: -132.635193 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -11.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -195.533922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.533922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.533922 (E_RNA) where: Base-Base interactions energy: -79.633 where: short stacking energy: -75.054 Base-Backbone interact. energy: 5.034 local terms energy: -120.934775 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -7.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -698.662649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.662649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.662649 (E_RNA) where: Base-Base interactions energy: -482.297 where: short stacking energy: -218.602 Base-Backbone interact. energy: 0.658 local terms energy: -217.024384 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -68.381 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: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -646.633634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.633634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.633634 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -209.905 Base-Backbone interact. energy: -1.346 local terms energy: -219.849667 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -65.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -652.455746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.455746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.455746 (E_RNA) where: Base-Base interactions energy: -435.312 where: short stacking energy: -188.704 Base-Backbone interact. energy: -1.993 local terms energy: -215.150873 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -61.066 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: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -544.057332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.057332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.057332 (E_RNA) where: Base-Base interactions energy: -350.158 where: short stacking energy: -169.857 Base-Backbone interact. energy: 0.400 local terms energy: -194.299281 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -48.822 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: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -570.841151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.841151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.841151 (E_RNA) where: Base-Base interactions energy: -400.825 where: short stacking energy: -159.256 Base-Backbone interact. energy: -1.555 local terms energy: -168.461014 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -479.636593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.636593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.636593 (E_RNA) where: Base-Base interactions energy: -310.875 where: short stacking energy: -138.837 Base-Backbone interact. energy: -2.480 local terms energy: -166.281575 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -29.477 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: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -471.988417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.988417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.988417 (E_RNA) where: Base-Base interactions energy: -311.796 where: short stacking energy: -129.297 Base-Backbone interact. energy: -0.143 local terms energy: -160.049622 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -37.209 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: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -337.080091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.080091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.080091 (E_RNA) where: Base-Base interactions energy: -211.568 where: short stacking energy: -96.368 Base-Backbone interact. energy: -1.518 local terms energy: -123.993394 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -12.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -294.807560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.807560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.807560 (E_RNA) where: Base-Base interactions energy: -166.379 where: short stacking energy: -93.547 Base-Backbone interact. energy: -0.467 local terms energy: -127.961655 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -177.954145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.954145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.954145 (E_RNA) where: Base-Base interactions energy: -65.762 where: short stacking energy: -46.857 Base-Backbone interact. energy: 0.409 local terms energy: -112.601258 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -14.690 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: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -699.367341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.367341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.367341 (E_RNA) where: Base-Base interactions energy: -480.714 where: short stacking energy: -212.736 Base-Backbone interact. energy: -0.264 local terms energy: -218.388735 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -65.007 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: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -645.949651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.949651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.949651 (E_RNA) where: Base-Base interactions energy: -431.060 where: short stacking energy: -201.975 Base-Backbone interact. energy: -1.360 local terms energy: -213.529741 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -62.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -625.287795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.287795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.287795 (E_RNA) where: Base-Base interactions energy: -412.705 where: short stacking energy: -197.368 Base-Backbone interact. energy: -1.670 local terms energy: -210.912813 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -66.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -578.772207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.772207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.772207 (E_RNA) where: Base-Base interactions energy: -373.942 where: short stacking energy: -153.955 Base-Backbone interact. energy: -1.840 local terms energy: -202.989515 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -47.321 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: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -486.459293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.459293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.459293 (E_RNA) where: Base-Base interactions energy: -316.886 where: short stacking energy: -137.924 Base-Backbone interact. energy: -1.710 local terms energy: -167.862991 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -482.823387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.823387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.823387 (E_RNA) where: Base-Base interactions energy: -318.743 where: short stacking energy: -140.811 Base-Backbone interact. energy: -0.651 local terms energy: -163.429345 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -474.910821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.910821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.910821 (E_RNA) where: Base-Base interactions energy: -305.399 where: short stacking energy: -127.775 Base-Backbone interact. energy: -1.099 local terms energy: -168.413154 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -34.255 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: 241 Temperature: 1.250000 Total energy: -358.705894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.705894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.705894 (E_RNA) where: Base-Base interactions energy: -226.485 where: short stacking energy: -81.714 Base-Backbone interact. energy: -0.212 local terms energy: -132.009111 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -4.890 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: 241 Temperature: 1.300000 Total energy: -257.107007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.107007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.107007 (E_RNA) where: Base-Base interactions energy: -137.351 where: short stacking energy: -82.983 Base-Backbone interact. energy: -0.015 local terms energy: -119.740553 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -8.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -171.514730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.514730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.514730 (E_RNA) where: Base-Base interactions energy: -67.261 where: short stacking energy: -46.927 Base-Backbone interact. energy: -1.133 local terms energy: -103.120135 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: 4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -696.316672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.316672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.316672 (E_RNA) where: Base-Base interactions energy: -484.261 where: short stacking energy: -216.759 Base-Backbone interact. energy: -0.516 local terms energy: -211.539869 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -63.126 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: 242 Temperature: 0.950000 Total energy: -659.111069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.111069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.111069 (E_RNA) where: Base-Base interactions energy: -446.782 where: short stacking energy: -194.555 Base-Backbone interact. energy: -0.583 local terms energy: -211.745524 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -57.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -628.662235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.662235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.662235 (E_RNA) where: Base-Base interactions energy: -414.735 where: short stacking energy: -203.871 Base-Backbone interact. energy: -0.255 local terms energy: -213.672268 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -65.202 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: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -570.151885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.151885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.151885 (E_RNA) where: Base-Base interactions energy: -383.504 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.801 local terms energy: -185.846713 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -492.851847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.851847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.851847 (E_RNA) where: Base-Base interactions energy: -327.984 where: short stacking energy: -134.403 Base-Backbone interact. energy: -1.408 local terms energy: -163.459061 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -494.608376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.608376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.608376 (E_RNA) where: Base-Base interactions energy: -329.306 where: short stacking energy: -142.421 Base-Backbone interact. energy: -1.251 local terms energy: -164.051270 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -34.315 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: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -443.785492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.785492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.785492 (E_RNA) where: Base-Base interactions energy: -319.920 where: short stacking energy: -123.913 Base-Backbone interact. energy: -1.044 local terms energy: -122.821371 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -379.005772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.005772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.005772 (E_RNA) where: Base-Base interactions energy: -232.652 where: short stacking energy: -111.940 Base-Backbone interact. energy: 0.939 local terms energy: -147.292167 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -20.003 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: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -259.381830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.381830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.381830 (E_RNA) where: Base-Base interactions energy: -119.770 where: short stacking energy: -65.992 Base-Backbone interact. energy: -0.465 local terms energy: -139.146233 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -9.415 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: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -183.579741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.579741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.579741 (E_RNA) where: Base-Base interactions energy: -75.511 where: short stacking energy: -71.142 Base-Backbone interact. energy: 0.960 local terms energy: -109.029221 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -4.328 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: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -696.972332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.972332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.972332 (E_RNA) where: Base-Base interactions energy: -467.295 where: short stacking energy: -226.028 Base-Backbone interact. energy: -3.468 local terms energy: -226.209866 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -67.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -664.592253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.592253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.592253 (E_RNA) where: Base-Base interactions energy: -439.808 where: short stacking energy: -204.174 Base-Backbone interact. energy: -0.080 local terms energy: -224.704748 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -64.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -671.061985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.061985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.061985 (E_RNA) where: Base-Base interactions energy: -448.364 where: short stacking energy: -205.077 Base-Backbone interact. energy: -1.578 local terms energy: -221.119833 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -61.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -576.980058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.980058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.980058 (E_RNA) where: Base-Base interactions energy: -386.783 where: short stacking energy: -156.218 Base-Backbone interact. energy: -0.609 local terms energy: -189.588128 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -504.418937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.418937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.418937 (E_RNA) where: Base-Base interactions energy: -343.769 where: short stacking energy: -140.803 Base-Backbone interact. energy: 0.176 local terms energy: -160.825619 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -29.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -465.147932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.147932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.147932 (E_RNA) where: Base-Base interactions energy: -296.507 where: short stacking energy: -123.456 Base-Backbone interact. energy: -0.501 local terms energy: -168.139750 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -33.957 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: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -430.882078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.882078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.882078 (E_RNA) where: Base-Base interactions energy: -280.668 where: short stacking energy: -129.746 Base-Backbone interact. energy: -0.664 local terms energy: -149.549868 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -382.002051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.002051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.002051 (E_RNA) where: Base-Base interactions energy: -234.756 where: short stacking energy: -113.200 Base-Backbone interact. energy: -1.706 local terms energy: -145.540709 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -18.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -259.628458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.628458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.628458 (E_RNA) where: Base-Base interactions energy: -127.594 where: short stacking energy: -64.484 Base-Backbone interact. energy: -0.939 local terms energy: -131.095457 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -2.442 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: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -198.078727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.078727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.078727 (E_RNA) where: Base-Base interactions energy: -87.968 where: short stacking energy: -55.280 Base-Backbone interact. energy: 1.282 local terms energy: -111.392740 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -12.688 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: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -699.105110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.105110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.105110 (E_RNA) where: Base-Base interactions energy: -463.107 where: short stacking energy: -214.638 Base-Backbone interact. energy: -1.265 local terms energy: -234.733749 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -71.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -642.559235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.559235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.559235 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -199.483 Base-Backbone interact. energy: -0.109 local terms energy: -213.107185 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -66.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -654.953279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.953279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.953279 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -200.557 Base-Backbone interact. energy: -0.534 local terms energy: -224.642638 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -34.138 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: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -565.130541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.130541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.130541 (E_RNA) where: Base-Base interactions energy: -383.194 where: short stacking energy: -140.339 Base-Backbone interact. energy: -0.121 local terms energy: -181.815634 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -40.023 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: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -468.346130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.346130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.346130 (E_RNA) where: Base-Base interactions energy: -305.000 where: short stacking energy: -143.340 Base-Backbone interact. energy: -1.253 local terms energy: -162.093361 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -32.022 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: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -497.799823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.799823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.799823 (E_RNA) where: Base-Base interactions energy: -325.520 where: short stacking energy: -153.528 Base-Backbone interact. energy: 1.503 local terms energy: -173.782440 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -453.812190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.812190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.812190 (E_RNA) where: Base-Base interactions energy: -285.759 where: short stacking energy: -141.471 Base-Backbone interact. energy: 0.514 local terms energy: -168.567418 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -39.707 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: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -363.463757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.463757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.463757 (E_RNA) where: Base-Base interactions energy: -217.471 where: short stacking energy: -105.601 Base-Backbone interact. energy: -0.078 local terms energy: -145.914694 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -252.332429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.332429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.332429 (E_RNA) where: Base-Base interactions energy: -137.350 where: short stacking energy: -76.801 Base-Backbone interact. energy: -0.886 local terms energy: -114.096065 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -7.577 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: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -175.820916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.820916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.820916 (E_RNA) where: Base-Base interactions energy: -68.165 where: short stacking energy: -49.559 Base-Backbone interact. energy: 3.754 local terms energy: -111.409680 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: 6.470 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: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -706.191059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.191059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.191059 (E_RNA) where: Base-Base interactions energy: -469.249 where: short stacking energy: -219.864 Base-Backbone interact. energy: -0.007 local terms energy: -236.935437 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -70.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -671.607009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.607009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.607009 (E_RNA) where: Base-Base interactions energy: -458.741 where: short stacking energy: -199.025 Base-Backbone interact. energy: -0.587 local terms energy: -212.279771 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -63.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -632.687896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.687896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.687896 (E_RNA) where: Base-Base interactions energy: -420.178 where: short stacking energy: -201.004 Base-Backbone interact. energy: 2.239 local terms energy: -214.749226 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -63.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -570.991518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.991518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.991518 (E_RNA) where: Base-Base interactions energy: -396.197 where: short stacking energy: -161.919 Base-Backbone interact. energy: 0.975 local terms energy: -175.769534 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -471.426636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.426636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.426636 (E_RNA) where: Base-Base interactions energy: -319.051 where: short stacking energy: -136.702 Base-Backbone interact. energy: 0.848 local terms energy: -153.223595 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -486.966530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.966530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.966530 (E_RNA) where: Base-Base interactions energy: -314.250 where: short stacking energy: -129.509 Base-Backbone interact. energy: -1.392 local terms energy: -171.325104 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -479.203733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.203733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.203733 (E_RNA) where: Base-Base interactions energy: -322.045 where: short stacking energy: -140.220 Base-Backbone interact. energy: -1.807 local terms energy: -155.352223 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -336.950304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.950304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.950304 (E_RNA) where: Base-Base interactions energy: -203.444 where: short stacking energy: -105.042 Base-Backbone interact. energy: -0.720 local terms energy: -132.786236 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -16.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -238.326253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.326253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.326253 (E_RNA) where: Base-Base interactions energy: -118.510 where: short stacking energy: -69.271 Base-Backbone interact. energy: -0.539 local terms energy: -119.277765 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -5.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -181.371062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.371062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.371062 (E_RNA) where: Base-Base interactions energy: -71.046 where: short stacking energy: -68.597 Base-Backbone interact. energy: 0.759 local terms energy: -111.083313 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -3.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -691.487609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.487609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.487609 (E_RNA) where: Base-Base interactions energy: -456.546 where: short stacking energy: -211.417 Base-Backbone interact. energy: -2.630 local terms energy: -232.311308 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -67.790 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: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -651.700113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.700113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.700113 (E_RNA) where: Base-Base interactions energy: -445.412 where: short stacking energy: -197.962 Base-Backbone interact. energy: -0.099 local terms energy: -206.189396 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -24.268 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: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -595.122347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.122347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.122347 (E_RNA) where: Base-Base interactions energy: -416.069 where: short stacking energy: -151.307 Base-Backbone interact. energy: 0.162 local terms energy: -179.214880 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -626.874573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.874573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.874573 (E_RNA) where: Base-Base interactions energy: -412.854 where: short stacking energy: -195.277 Base-Backbone interact. energy: -0.535 local terms energy: -213.485553 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -63.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -491.031915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.031915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.031915 (E_RNA) where: Base-Base interactions energy: -330.616 where: short stacking energy: -142.128 Base-Backbone interact. energy: -1.511 local terms energy: -158.905364 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -35.275 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: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -469.666503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.666503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.666503 (E_RNA) where: Base-Base interactions energy: -305.366 where: short stacking energy: -118.214 Base-Backbone interact. energy: -0.325 local terms energy: -163.976482 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -492.820278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.820278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.820278 (E_RNA) where: Base-Base interactions energy: -319.674 where: short stacking energy: -137.310 Base-Backbone interact. energy: -1.842 local terms energy: -171.303537 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -40.098 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: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -325.842307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.842307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.842307 (E_RNA) where: Base-Base interactions energy: -188.240 where: short stacking energy: -96.015 Base-Backbone interact. energy: 4.737 local terms energy: -142.339561 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -15.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -182.556528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.556528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.556528 (E_RNA) where: Base-Base interactions energy: -62.108 where: short stacking energy: -45.681 Base-Backbone interact. energy: -1.931 local terms energy: -118.518102 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -24.313 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: 246 Temperature: 1.350000 Total energy: -215.450241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.450241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.450241 (E_RNA) where: Base-Base interactions energy: -96.839 where: short stacking energy: -43.435 Base-Backbone interact. energy: -1.132 local terms energy: -117.478499 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: 8.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -695.706978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.706978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.706978 (E_RNA) where: Base-Base interactions energy: -480.108 where: short stacking energy: -221.414 Base-Backbone interact. energy: -0.973 local terms energy: -214.626335 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -66.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -607.854332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.854332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.854332 (E_RNA) where: Base-Base interactions energy: -415.140 where: short stacking energy: -175.834 Base-Backbone interact. energy: -0.705 local terms energy: -192.008947 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -640.045778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.045778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.045778 (E_RNA) where: Base-Base interactions energy: -440.288 where: short stacking energy: -192.032 Base-Backbone interact. energy: -1.472 local terms energy: -198.285265 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -60.871 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: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -604.624416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.624416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.624416 (E_RNA) where: Base-Base interactions energy: -393.076 where: short stacking energy: -185.446 Base-Backbone interact. energy: -0.247 local terms energy: -211.301547 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -58.689 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: 247 Temperature: 1.100000 Total energy: -478.260957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.260957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.260957 (E_RNA) where: Base-Base interactions energy: -313.122 where: short stacking energy: -137.415 Base-Backbone interact. energy: -1.518 local terms energy: -163.620329 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -22.514 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: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -498.427155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.427155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.427155 (E_RNA) where: Base-Base interactions energy: -326.847 where: short stacking energy: -142.335 Base-Backbone interact. energy: 0.770 local terms energy: -172.349873 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -498.775986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.775986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.775986 (E_RNA) where: Base-Base interactions energy: -324.205 where: short stacking energy: -157.905 Base-Backbone interact. energy: -3.123 local terms energy: -171.448208 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -42.354 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: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -330.635820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.635820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.635820 (E_RNA) where: Base-Base interactions energy: -202.295 where: short stacking energy: -95.669 Base-Backbone interact. energy: 0.180 local terms energy: -128.521349 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -17.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -182.539680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.539680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.539680 (E_RNA) where: Base-Base interactions energy: -61.917 where: short stacking energy: -60.049 Base-Backbone interact. energy: -0.536 local terms energy: -120.087379 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -8.661 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: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -172.375903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.375903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.375903 (E_RNA) where: Base-Base interactions energy: -59.247 where: short stacking energy: -57.479 Base-Backbone interact. energy: -0.706 local terms energy: -112.422941 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: 0.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -704.097203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.097203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.097203 (E_RNA) where: Base-Base interactions energy: -481.500 where: short stacking energy: -218.586 Base-Backbone interact. energy: -0.534 local terms energy: -222.063653 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -30.790 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: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -603.528502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.528502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.528502 (E_RNA) where: Base-Base interactions energy: -420.117 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.233 local terms energy: -183.178065 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -31.980 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: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -657.746818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.746818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.746818 (E_RNA) where: Base-Base interactions energy: -426.404 where: short stacking energy: -199.394 Base-Backbone interact. energy: -2.246 local terms energy: -229.096692 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -65.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -602.810819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.810819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.810819 (E_RNA) where: Base-Base interactions energy: -399.983 where: short stacking energy: -183.014 Base-Backbone interact. energy: -0.384 local terms energy: -202.442998 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -60.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -460.259911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.259911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.259911 (E_RNA) where: Base-Base interactions energy: -295.715 where: short stacking energy: -132.551 Base-Backbone interact. energy: -0.976 local terms energy: -163.569529 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -439.027114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.027114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.027114 (E_RNA) where: Base-Base interactions energy: -282.566 where: short stacking energy: -125.268 Base-Backbone interact. energy: -0.361 local terms energy: -156.100287 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -25.701 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: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -488.888457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.888457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.888457 (E_RNA) where: Base-Base interactions energy: -322.235 where: short stacking energy: -143.859 Base-Backbone interact. energy: -0.188 local terms energy: -166.465980 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -383.091296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.091296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.091296 (E_RNA) where: Base-Base interactions energy: -237.738 where: short stacking energy: -114.352 Base-Backbone interact. energy: -0.281 local terms energy: -145.071533 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -23.723 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: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -238.381370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.381370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.381370 (E_RNA) where: Base-Base interactions energy: -129.750 where: short stacking energy: -68.049 Base-Backbone interact. energy: -1.172 local terms energy: -107.459090 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: 1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -197.411426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.411426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.411426 (E_RNA) where: Base-Base interactions energy: -80.787 where: short stacking energy: -56.768 Base-Backbone interact. energy: -0.567 local terms energy: -116.056991 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -6.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -699.363882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.363882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.363882 (E_RNA) where: Base-Base interactions energy: -472.668 where: short stacking energy: -217.116 Base-Backbone interact. energy: -3.089 local terms energy: -223.606785 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -69.743 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: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -683.057094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.057094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.057094 (E_RNA) where: Base-Base interactions energy: -464.595 where: short stacking energy: -219.426 Base-Backbone interact. energy: -3.352 local terms energy: -215.109826 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -66.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -597.681794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.681794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.681794 (E_RNA) where: Base-Base interactions energy: -415.571 where: short stacking energy: -185.037 Base-Backbone interact. energy: 0.937 local terms energy: -183.047675 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -55.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -614.628250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.628250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.628250 (E_RNA) where: Base-Base interactions energy: -402.546 where: short stacking energy: -188.101 Base-Backbone interact. energy: -0.581 local terms energy: -211.501678 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -478.837053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.837053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.837053 (E_RNA) where: Base-Base interactions energy: -313.446 where: short stacking energy: -136.849 Base-Backbone interact. energy: -3.157 local terms energy: -162.233684 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -510.284153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.284153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.284153 (E_RNA) where: Base-Base interactions energy: -345.109 where: short stacking energy: -155.386 Base-Backbone interact. energy: 0.416 local terms energy: -165.591387 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -41.976 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: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -423.292773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.292773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.292773 (E_RNA) where: Base-Base interactions energy: -258.444 where: short stacking energy: -119.250 Base-Backbone interact. energy: -1.292 local terms energy: -163.556501 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -28.007 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: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -336.911682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.911682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.911682 (E_RNA) where: Base-Base interactions energy: -195.675 where: short stacking energy: -92.860 Base-Backbone interact. energy: 0.161 local terms energy: -141.396755 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -19.186 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: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -181.833268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.833268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.833268 (E_RNA) where: Base-Base interactions energy: -76.733 where: short stacking energy: -60.054 Base-Backbone interact. energy: 0.583 local terms energy: -105.682645 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -1.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -171.505946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.505946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.505946 (E_RNA) where: Base-Base interactions energy: -58.227 where: short stacking energy: -53.849 Base-Backbone interact. energy: -0.829 local terms energy: -112.449815 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: 1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -697.017409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.017409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.017409 (E_RNA) where: Base-Base interactions energy: -476.517 where: short stacking energy: -212.661 Base-Backbone interact. energy: -1.663 local terms energy: -218.837739 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -65.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -665.634092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.634092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.634092 (E_RNA) where: Base-Base interactions energy: -445.234 where: short stacking energy: -210.152 Base-Backbone interact. energy: -0.765 local terms energy: -219.634747 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -64.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -623.718664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.718664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.718664 (E_RNA) where: Base-Base interactions energy: -418.491 where: short stacking energy: -192.882 Base-Backbone interact. energy: -0.785 local terms energy: -204.442012 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -60.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -582.721885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.721885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.721885 (E_RNA) where: Base-Base interactions energy: -393.037 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.310 local terms energy: -189.374027 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -465.886975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.886975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.886975 (E_RNA) where: Base-Base interactions energy: -302.263 where: short stacking energy: -148.225 Base-Backbone interact. energy: 1.340 local terms energy: -164.964560 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -483.515154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.515154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.515154 (E_RNA) where: Base-Base interactions energy: -322.506 where: short stacking energy: -148.038 Base-Backbone interact. energy: -0.368 local terms energy: -160.641356 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -412.903932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.903932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.903932 (E_RNA) where: Base-Base interactions energy: -252.006 where: short stacking energy: -123.733 Base-Backbone interact. energy: -2.938 local terms energy: -157.960713 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -357.860248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.860248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.860248 (E_RNA) where: Base-Base interactions energy: -212.360 where: short stacking energy: -94.987 Base-Backbone interact. energy: -0.199 local terms energy: -145.301411 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -194.158496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.158496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.158496 (E_RNA) where: Base-Base interactions energy: -72.142 where: short stacking energy: -52.270 Base-Backbone interact. energy: -0.239 local terms energy: -121.777713 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -19.442 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: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -184.320976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.320976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.320976 (E_RNA) where: Base-Base interactions energy: -70.577 where: short stacking energy: -65.764 Base-Backbone interact. energy: -1.963 local terms energy: -111.780366 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -19.979 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: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -704.797360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.797360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.797360 (E_RNA) where: Base-Base interactions energy: -479.126 where: short stacking energy: -214.409 Base-Backbone interact. energy: -1.661 local terms energy: -224.010480 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -66.809 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: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -675.462824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.462824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.462824 (E_RNA) where: Base-Base interactions energy: -463.507 where: short stacking energy: -203.306 Base-Backbone interact. energy: -0.222 local terms energy: -211.734288 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -63.500 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: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -631.753691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.753691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.753691 (E_RNA) where: Base-Base interactions energy: -415.682 where: short stacking energy: -200.420 Base-Backbone interact. energy: -0.803 local terms energy: -215.268670 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -61.021 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: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -580.845074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.845074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.845074 (E_RNA) where: Base-Base interactions energy: -400.128 where: short stacking energy: -156.444 Base-Backbone interact. energy: -1.269 local terms energy: -179.448393 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -490.082384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.082384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.082384 (E_RNA) where: Base-Base interactions energy: -329.921 where: short stacking energy: -149.116 Base-Backbone interact. energy: 0.327 local terms energy: -160.487677 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -35.434 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: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -455.570178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.570178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.570178 (E_RNA) where: Base-Base interactions energy: -307.504 where: short stacking energy: -124.073 Base-Backbone interact. energy: -1.000 local terms energy: -147.065467 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -494.291948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.291948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.291948 (E_RNA) where: Base-Base interactions energy: -315.769 where: short stacking energy: -139.447 Base-Backbone interact. energy: -1.881 local terms energy: -176.641982 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -352.283970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.283970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.283970 (E_RNA) where: Base-Base interactions energy: -213.426 where: short stacking energy: -106.294 Base-Backbone interact. energy: 1.654 local terms energy: -140.511956 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -195.360857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.360857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.360857 (E_RNA) where: Base-Base interactions energy: -66.619 where: short stacking energy: -63.508 Base-Backbone interact. energy: -0.438 local terms energy: -128.304500 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -26.134 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: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -167.583291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.583291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.583291 (E_RNA) where: Base-Base interactions energy: -54.768 where: short stacking energy: -46.188 Base-Backbone interact. energy: 1.118 local terms energy: -113.932995 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: 5.354 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: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -683.912524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.912524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.912524 (E_RNA) where: Base-Base interactions energy: -471.751 where: short stacking energy: -218.634 Base-Backbone interact. energy: -0.738 local terms energy: -211.424150 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -61.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -692.950390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.950390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.950390 (E_RNA) where: Base-Base interactions energy: -457.926 where: short stacking energy: -204.290 Base-Backbone interact. energy: -2.714 local terms energy: -232.310375 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -66.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -654.459912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.459912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.459912 (E_RNA) where: Base-Base interactions energy: -433.869 where: short stacking energy: -212.339 Base-Backbone interact. energy: -0.781 local terms energy: -219.809822 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -67.754 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: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -573.921999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.921999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.921999 (E_RNA) where: Base-Base interactions energy: -398.959 where: short stacking energy: -153.447 Base-Backbone interact. energy: -0.529 local terms energy: -174.433827 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -483.647711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.647711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.647711 (E_RNA) where: Base-Base interactions energy: -314.896 where: short stacking energy: -128.502 Base-Backbone interact. energy: -0.071 local terms energy: -168.680561 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -36.097 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: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -446.153987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.153987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.153987 (E_RNA) where: Base-Base interactions energy: -284.819 where: short stacking energy: -113.154 Base-Backbone interact. energy: -0.860 local terms energy: -160.475225 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -24.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -497.514929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.514929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.514929 (E_RNA) where: Base-Base interactions energy: -340.670 where: short stacking energy: -141.127 Base-Backbone interact. energy: -0.839 local terms energy: -156.005980 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -29.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -342.034878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.034878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.034878 (E_RNA) where: Base-Base interactions energy: -209.249 where: short stacking energy: -99.643 Base-Backbone interact. energy: 2.103 local terms energy: -134.889175 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -188.740183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.740183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.740183 (E_RNA) where: Base-Base interactions energy: -70.358 where: short stacking energy: -53.992 Base-Backbone interact. energy: 3.261 local terms energy: -121.643220 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: 2.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -179.052752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.052752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.052752 (E_RNA) where: Base-Base interactions energy: -76.512 where: short stacking energy: -48.327 Base-Backbone interact. energy: 1.037 local terms energy: -103.577984 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: 4.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -689.624534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.624534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.624534 (E_RNA) where: Base-Base interactions energy: -465.551 where: short stacking energy: -214.350 Base-Backbone interact. energy: -1.456 local terms energy: -222.617922 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -66.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -686.198365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.198365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.198365 (E_RNA) where: Base-Base interactions energy: -461.291 where: short stacking energy: -213.792 Base-Backbone interact. energy: -1.542 local terms energy: -223.365431 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -66.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -642.150031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.150031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.150031 (E_RNA) where: Base-Base interactions energy: -436.688 where: short stacking energy: -194.605 Base-Backbone interact. energy: -0.296 local terms energy: -205.165505 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -59.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -574.607740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.607740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.607740 (E_RNA) where: Base-Base interactions energy: -398.522 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.323 local terms energy: -175.763389 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -486.760338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.760338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.760338 (E_RNA) where: Base-Base interactions energy: -312.370 where: short stacking energy: -122.734 Base-Backbone interact. energy: -0.034 local terms energy: -174.356241 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -29.998 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: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -492.469647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.469647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.469647 (E_RNA) where: Base-Base interactions energy: -341.421 where: short stacking energy: -142.224 Base-Backbone interact. energy: 0.639 local terms energy: -151.687039 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -31.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -423.498262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.498262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.498262 (E_RNA) where: Base-Base interactions energy: -284.211 where: short stacking energy: -112.892 Base-Backbone interact. energy: -1.503 local terms energy: -137.783460 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -366.551533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.551533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.551533 (E_RNA) where: Base-Base interactions energy: -243.758 where: short stacking energy: -115.735 Base-Backbone interact. energy: -0.729 local terms energy: -122.064351 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -23.572 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: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -179.581017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.581017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.581017 (E_RNA) where: Base-Base interactions energy: -64.367 where: short stacking energy: -53.023 Base-Backbone interact. energy: -0.001 local terms energy: -115.212913 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: 9.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -188.743069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.743069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.743069 (E_RNA) where: Base-Base interactions energy: -76.271 where: short stacking energy: -42.227 Base-Backbone interact. energy: 0.265 local terms energy: -112.736750 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: 5.321 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: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -698.552395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.552395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.552395 (E_RNA) where: Base-Base interactions energy: -475.485 where: short stacking energy: -217.840 Base-Backbone interact. energy: -0.895 local terms energy: -222.173054 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -31.779 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: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -676.775910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.775910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.775910 (E_RNA) where: Base-Base interactions energy: -453.588 where: short stacking energy: -203.283 Base-Backbone interact. energy: -1.319 local terms energy: -221.868779 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -61.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -644.984901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.984901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.984901 (E_RNA) where: Base-Base interactions energy: -437.373 where: short stacking energy: -203.514 Base-Backbone interact. energy: -0.314 local terms energy: -207.297519 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -60.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -565.121657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.121657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.121657 (E_RNA) where: Base-Base interactions energy: -383.666 where: short stacking energy: -163.054 Base-Backbone interact. energy: 1.054 local terms energy: -182.510589 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -498.303203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.303203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.303203 (E_RNA) where: Base-Base interactions energy: -322.031 where: short stacking energy: -139.530 Base-Backbone interact. energy: -0.124 local terms energy: -176.147841 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -32.055 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: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -473.241550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.241550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.241550 (E_RNA) where: Base-Base interactions energy: -319.267 where: short stacking energy: -123.065 Base-Backbone interact. energy: -1.083 local terms energy: -152.891907 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -429.517107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.517107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.517107 (E_RNA) where: Base-Base interactions energy: -262.608 where: short stacking energy: -123.033 Base-Backbone interact. energy: -0.797 local terms energy: -166.112605 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -26.219 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: 254 Temperature: 1.250000 Total energy: -380.989303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.989303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.989303 (E_RNA) where: Base-Base interactions energy: -230.545 where: short stacking energy: -105.453 Base-Backbone interact. energy: -0.404 local terms energy: -150.040545 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -190.753108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.753108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.753108 (E_RNA) where: Base-Base interactions energy: -63.797 where: short stacking energy: -50.254 Base-Backbone interact. energy: -0.780 local terms energy: -126.175360 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -22.619 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: 254 Temperature: 1.350000 Total energy: -169.930296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.930296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.930296 (E_RNA) where: Base-Base interactions energy: -57.732 where: short stacking energy: -57.137 Base-Backbone interact. energy: -0.370 local terms energy: -111.827893 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: 1.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -689.142699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.142699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.142699 (E_RNA) where: Base-Base interactions energy: -462.229 where: short stacking energy: -218.405 Base-Backbone interact. energy: -1.096 local terms energy: -225.817307 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -67.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -669.240752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.240752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.240752 (E_RNA) where: Base-Base interactions energy: -445.849 where: short stacking energy: -206.380 Base-Backbone interact. energy: -1.978 local terms energy: -221.414025 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -64.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -639.356400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.356400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.356400 (E_RNA) where: Base-Base interactions energy: -427.851 where: short stacking energy: -193.254 Base-Backbone interact. energy: -0.065 local terms energy: -211.440767 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -64.520 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: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -556.523561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.523561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.523561 (E_RNA) where: Base-Base interactions energy: -360.025 where: short stacking energy: -161.783 Base-Backbone interact. energy: 0.846 local terms energy: -197.345035 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -511.677435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.677435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.677435 (E_RNA) where: Base-Base interactions energy: -347.618 where: short stacking energy: -152.282 Base-Backbone interact. energy: -0.108 local terms energy: -163.951019 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -36.766 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: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -461.046910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.046910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.046910 (E_RNA) where: Base-Base interactions energy: -311.352 where: short stacking energy: -138.663 Base-Backbone interact. energy: 0.266 local terms energy: -149.961089 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -412.313214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.313214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.313214 (E_RNA) where: Base-Base interactions energy: -261.565 where: short stacking energy: -118.584 Base-Backbone interact. energy: -2.195 local terms energy: -148.553630 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -26.126 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: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -384.836158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.836158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.836158 (E_RNA) where: Base-Base interactions energy: -257.721 where: short stacking energy: -110.533 Base-Backbone interact. energy: -1.363 local terms energy: -125.751875 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -23.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -247.411207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.411207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.411207 (E_RNA) where: Base-Base interactions energy: -131.348 where: short stacking energy: -69.901 Base-Backbone interact. energy: -0.893 local terms energy: -115.169882 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -13.731 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: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -173.215873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.215873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.215873 (E_RNA) where: Base-Base interactions energy: -63.554 where: short stacking energy: -50.110 Base-Backbone interact. energy: -0.797 local terms energy: -108.864812 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: 9.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -690.201841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.201841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.201841 (E_RNA) where: Base-Base interactions energy: -462.946 where: short stacking energy: -221.896 Base-Backbone interact. energy: -0.356 local terms energy: -226.900365 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -69.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -657.036367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.036367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.036367 (E_RNA) where: Base-Base interactions energy: -439.463 where: short stacking energy: -202.144 Base-Backbone interact. energy: -2.412 local terms energy: -215.161347 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -33.390 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: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -578.629578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.629578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.629578 (E_RNA) where: Base-Base interactions energy: -373.274 where: short stacking energy: -171.369 Base-Backbone interact. energy: -2.456 local terms energy: -202.899317 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -49.104 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: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -603.786357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.786357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.786357 (E_RNA) where: Base-Base interactions energy: -395.208 where: short stacking energy: -182.810 Base-Backbone interact. energy: -0.514 local terms energy: -208.063810 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -54.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -531.491787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.491787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.491787 (E_RNA) where: Base-Base interactions energy: -345.052 where: short stacking energy: -138.070 Base-Backbone interact. energy: -1.094 local terms energy: -185.345638 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -464.853144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.853144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.853144 (E_RNA) where: Base-Base interactions energy: -302.851 where: short stacking energy: -128.401 Base-Backbone interact. energy: 0.077 local terms energy: -162.079344 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -29.439 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: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -416.971048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.971048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.971048 (E_RNA) where: Base-Base interactions energy: -271.236 where: short stacking energy: -129.878 Base-Backbone interact. energy: -1.025 local terms energy: -144.709812 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -23.927 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: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -365.458124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.458124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.458124 (E_RNA) where: Base-Base interactions energy: -214.496 where: short stacking energy: -101.402 Base-Backbone interact. energy: -0.659 local terms energy: -150.303494 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -11.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -257.595142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.595142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.595142 (E_RNA) where: Base-Base interactions energy: -145.232 where: short stacking energy: -87.160 Base-Backbone interact. energy: -1.478 local terms energy: -110.884558 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -6.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -179.909650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.909650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.909650 (E_RNA) where: Base-Base interactions energy: -58.823 where: short stacking energy: -58.471 Base-Backbone interact. energy: 1.726 local terms energy: -122.812662 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: 7.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -707.246549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.246549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.246549 (E_RNA) where: Base-Base interactions energy: -484.384 where: short stacking energy: -227.943 Base-Backbone interact. energy: -1.083 local terms energy: -221.779512 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -68.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -671.117395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.117395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.117395 (E_RNA) where: Base-Base interactions energy: -451.610 where: short stacking energy: -218.711 Base-Backbone interact. energy: -0.382 local terms energy: -219.125538 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -64.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -594.484904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.484904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.484904 (E_RNA) where: Base-Base interactions energy: -397.737 where: short stacking energy: -181.005 Base-Backbone interact. energy: -1.802 local terms energy: -194.946218 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -56.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -629.616524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.616524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.616524 (E_RNA) where: Base-Base interactions energy: -418.272 where: short stacking energy: -196.917 Base-Backbone interact. energy: -0.187 local terms energy: -211.157291 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -59.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -531.125747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.125747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.125747 (E_RNA) where: Base-Base interactions energy: -347.339 where: short stacking energy: -136.502 Base-Backbone interact. energy: -0.663 local terms energy: -183.123408 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -450.815626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.815626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.815626 (E_RNA) where: Base-Base interactions energy: -296.717 where: short stacking energy: -136.593 Base-Backbone interact. energy: -0.598 local terms energy: -153.501203 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -433.769787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.769787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.769787 (E_RNA) where: Base-Base interactions energy: -291.057 where: short stacking energy: -125.671 Base-Backbone interact. energy: -1.035 local terms energy: -141.677029 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -26.424 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: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -334.666406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.666406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.666406 (E_RNA) where: Base-Base interactions energy: -192.729 where: short stacking energy: -98.915 Base-Backbone interact. energy: -1.092 local terms energy: -140.845763 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -235.042589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.042589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.042589 (E_RNA) where: Base-Base interactions energy: -121.483 where: short stacking energy: -73.695 Base-Backbone interact. energy: -1.082 local terms energy: -112.476989 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -6.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -180.046391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.046391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.046391 (E_RNA) where: Base-Base interactions energy: -71.149 where: short stacking energy: -65.414 Base-Backbone interact. energy: -0.255 local terms energy: -108.642661 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -14.003 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: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -703.362521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.362521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.362521 (E_RNA) where: Base-Base interactions energy: -478.109 where: short stacking energy: -220.926 Base-Backbone interact. energy: -0.647 local terms energy: -224.605984 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -68.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -659.248395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.248395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.248395 (E_RNA) where: Base-Base interactions energy: -447.367 where: short stacking energy: -195.015 Base-Backbone interact. energy: -0.552 local terms energy: -211.328568 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -62.964 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -640.888942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.888942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.888942 (E_RNA) where: Base-Base interactions energy: -433.087 where: short stacking energy: -192.724 Base-Backbone interact. energy: 0.111 local terms energy: -207.912607 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -56.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -616.781028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.781028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.781028 (E_RNA) where: Base-Base interactions energy: -411.751 where: short stacking energy: -187.369 Base-Backbone interact. energy: -0.099 local terms energy: -204.931404 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -54.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -520.266092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.266092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.266092 (E_RNA) where: Base-Base interactions energy: -347.281 where: short stacking energy: -148.195 Base-Backbone interact. energy: -1.834 local terms energy: -171.151573 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -40.742 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: 258 Temperature: 1.150000 Total energy: -462.205987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.205987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.205987 (E_RNA) where: Base-Base interactions energy: -301.725 where: short stacking energy: -127.919 Base-Backbone interact. energy: -2.335 local terms energy: -158.145213 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -26.303 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: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -436.272666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.272666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.272666 (E_RNA) where: Base-Base interactions energy: -279.468 where: short stacking energy: -102.793 Base-Backbone interact. energy: -1.682 local terms energy: -155.122606 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -342.113621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.113621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.113621 (E_RNA) where: Base-Base interactions energy: -203.605 where: short stacking energy: -103.996 Base-Backbone interact. energy: -0.547 local terms energy: -137.961788 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -252.537302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.537302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.537302 (E_RNA) where: Base-Base interactions energy: -141.830 where: short stacking energy: -79.553 Base-Backbone interact. energy: 0.765 local terms energy: -111.472598 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -7.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -188.397817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.397817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.397817 (E_RNA) where: Base-Base interactions energy: -73.174 where: short stacking energy: -51.791 Base-Backbone interact. energy: -1.169 local terms energy: -114.054964 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -687.375561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.375561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.375561 (E_RNA) where: Base-Base interactions energy: -458.275 where: short stacking energy: -215.196 Base-Backbone interact. energy: -1.552 local terms energy: -227.548811 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -69.123 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: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -637.885116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.885116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.885116 (E_RNA) where: Base-Base interactions energy: -430.476 where: short stacking energy: -190.550 Base-Backbone interact. energy: -0.253 local terms energy: -207.156262 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -62.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -633.372709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.372709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.372709 (E_RNA) where: Base-Base interactions energy: -431.807 where: short stacking energy: -198.602 Base-Backbone interact. energy: -0.590 local terms energy: -200.975924 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -58.212 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: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -600.559225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.559225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.559225 (E_RNA) where: Base-Base interactions energy: -408.837 where: short stacking energy: -176.700 Base-Backbone interact. energy: -0.816 local terms energy: -190.906281 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -504.817950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.817950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.817950 (E_RNA) where: Base-Base interactions energy: -323.628 where: short stacking energy: -152.352 Base-Backbone interact. energy: 1.127 local terms energy: -182.316769 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -498.594065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.594065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.594065 (E_RNA) where: Base-Base interactions energy: -327.785 where: short stacking energy: -125.474 Base-Backbone interact. energy: -0.062 local terms energy: -170.747205 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -411.719318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.719318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.719318 (E_RNA) where: Base-Base interactions energy: -260.064 where: short stacking energy: -116.315 Base-Backbone interact. energy: -0.824 local terms energy: -150.830923 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -23.345 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: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -336.744593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.744593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.744593 (E_RNA) where: Base-Base interactions energy: -195.427 where: short stacking energy: -110.451 Base-Backbone interact. energy: -0.755 local terms energy: -140.562528 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -12.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -255.786703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.786703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.786703 (E_RNA) where: Base-Base interactions energy: -141.122 where: short stacking energy: -100.306 Base-Backbone interact. energy: -1.110 local terms energy: -113.554651 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: 0.253 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: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -167.374941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.374941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.374941 (E_RNA) where: Base-Base interactions energy: -52.415 where: short stacking energy: -46.582 Base-Backbone interact. energy: -0.134 local terms energy: -114.825327 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: 2.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -683.362437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.362437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.362437 (E_RNA) where: Base-Base interactions energy: -450.794 where: short stacking energy: -215.459 Base-Backbone interact. energy: -2.676 local terms energy: -229.892495 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -65.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -654.428284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.428284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.428284 (E_RNA) where: Base-Base interactions energy: -442.334 where: short stacking energy: -211.968 Base-Backbone interact. energy: -0.059 local terms energy: -212.034835 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -65.194 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: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -681.296936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.296936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.296936 (E_RNA) where: Base-Base interactions energy: -457.890 where: short stacking energy: -220.146 Base-Backbone interact. energy: -0.562 local terms energy: -222.845593 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -71.088 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: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -570.602116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.602116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.602116 (E_RNA) where: Base-Base interactions energy: -402.636 where: short stacking energy: -147.329 Base-Backbone interact. energy: 0.443 local terms energy: -168.409689 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -512.144728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.144728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.144728 (E_RNA) where: Base-Base interactions energy: -332.474 where: short stacking energy: -157.387 Base-Backbone interact. energy: 0.013 local terms energy: -179.684448 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -44.888 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: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -492.917199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.917199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.917199 (E_RNA) where: Base-Base interactions energy: -325.415 where: short stacking energy: -132.571 Base-Backbone interact. energy: -0.192 local terms energy: -167.310359 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -30.874 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: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -426.032510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.032510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.032510 (E_RNA) where: Base-Base interactions energy: -270.825 where: short stacking energy: -123.219 Base-Backbone interact. energy: 0.518 local terms energy: -155.725444 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -29.469 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: 260 Temperature: 1.250000 Total energy: -356.805802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.805802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.805802 (E_RNA) where: Base-Base interactions energy: -214.570 where: short stacking energy: -110.843 Base-Backbone interact. energy: 2.737 local terms energy: -144.972135 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -279.584953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.584953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.584953 (E_RNA) where: Base-Base interactions energy: -153.906 where: short stacking energy: -87.080 Base-Backbone interact. energy: 3.795 local terms energy: -129.474300 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -10.899 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: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -178.146900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.146900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.146900 (E_RNA) where: Base-Base interactions energy: -60.863 where: short stacking energy: -60.863 Base-Backbone interact. energy: 5.372 local terms energy: -122.655163 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -2.506 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: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -693.370693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.370693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.370693 (E_RNA) where: Base-Base interactions energy: -465.331 where: short stacking energy: -207.212 Base-Backbone interact. energy: -3.040 local terms energy: -224.999424 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -65.281 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: 261 Temperature: 0.950000 Total energy: -666.357996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.357996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.357996 (E_RNA) where: Base-Base interactions energy: -447.704 where: short stacking energy: -201.444 Base-Backbone interact. energy: -0.797 local terms energy: -217.857050 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -59.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -632.746714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.746714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.746714 (E_RNA) where: Base-Base interactions energy: -423.776 where: short stacking energy: -194.638 Base-Backbone interact. energy: -0.702 local terms energy: -208.268236 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -31.715 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: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -537.680111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.680111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.680111 (E_RNA) where: Base-Base interactions energy: -346.771 where: short stacking energy: -171.349 Base-Backbone interact. energy: -1.229 local terms energy: -189.680070 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -31.122 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: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -563.640824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.640824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.640824 (E_RNA) where: Base-Base interactions energy: -374.252 where: short stacking energy: -161.759 Base-Backbone interact. energy: -1.147 local terms energy: -188.242313 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -43.271 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: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -428.549802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.549802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.549802 (E_RNA) where: Base-Base interactions energy: -262.328 where: short stacking energy: -106.984 Base-Backbone interact. energy: -2.814 local terms energy: -163.408205 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -22.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -425.218035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.218035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.218035 (E_RNA) where: Base-Base interactions energy: -282.840 where: short stacking energy: -111.478 Base-Backbone interact. energy: -0.976 local terms energy: -141.401980 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -312.338411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.338411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.338411 (E_RNA) where: Base-Base interactions energy: -187.135 where: short stacking energy: -90.048 Base-Backbone interact. energy: 0.437 local terms energy: -125.640026 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -16.589 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: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -262.024825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.024825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.024825 (E_RNA) where: Base-Base interactions energy: -136.722 where: short stacking energy: -79.003 Base-Backbone interact. energy: 0.196 local terms energy: -125.498939 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -23.543 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: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -181.000315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.000315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.000315 (E_RNA) where: Base-Base interactions energy: -63.357 where: short stacking energy: -52.476 Base-Backbone interact. energy: -1.203 local terms energy: -116.439529 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -10.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -690.895879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.895879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.895879 (E_RNA) where: Base-Base interactions energy: -472.463 where: short stacking energy: -215.757 Base-Backbone interact. energy: -0.554 local terms energy: -217.878630 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -68.062 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: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -679.442416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.442416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.442416 (E_RNA) where: Base-Base interactions energy: -450.105 where: short stacking energy: -209.051 Base-Backbone interact. energy: 0.155 local terms energy: -229.492881 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -62.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -621.177041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.177041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.177041 (E_RNA) where: Base-Base interactions energy: -413.857 where: short stacking energy: -205.349 Base-Backbone interact. energy: -0.079 local terms energy: -207.241175 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -60.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -521.322959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.322959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.322959 (E_RNA) where: Base-Base interactions energy: -338.854 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.556 local terms energy: -181.913654 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -43.969 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: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -561.945943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.945943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.945943 (E_RNA) where: Base-Base interactions energy: -397.809 where: short stacking energy: -154.751 Base-Backbone interact. energy: 0.170 local terms energy: -164.306895 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -497.467864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.467864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.467864 (E_RNA) where: Base-Base interactions energy: -323.456 where: short stacking energy: -137.619 Base-Backbone interact. energy: -0.945 local terms energy: -173.066792 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -402.088441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.088441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.088441 (E_RNA) where: Base-Base interactions energy: -265.081 where: short stacking energy: -110.580 Base-Backbone interact. energy: -0.059 local terms energy: -136.948807 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -23.273 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: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -318.648761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.648761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.648761 (E_RNA) where: Base-Base interactions energy: -179.057 where: short stacking energy: -95.135 Base-Backbone interact. energy: -0.707 local terms energy: -138.884651 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -185.390961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.390961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.390961 (E_RNA) where: Base-Base interactions energy: -76.124 where: short stacking energy: -63.595 Base-Backbone interact. energy: -1.638 local terms energy: -107.628449 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -14.947 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: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -232.606033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.606033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.606033 (E_RNA) where: Base-Base interactions energy: -123.433 where: short stacking energy: -52.194 Base-Backbone interact. energy: -0.834 local terms energy: -108.339113 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: 3.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -693.956159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.956159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.956159 (E_RNA) where: Base-Base interactions energy: -469.979 where: short stacking energy: -209.671 Base-Backbone interact. energy: -1.387 local terms energy: -222.590362 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -67.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -680.779053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.779053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.779053 (E_RNA) where: Base-Base interactions energy: -455.151 where: short stacking energy: -206.663 Base-Backbone interact. energy: -1.285 local terms energy: -224.342924 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -32.745 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: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -635.150424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.150424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.150424 (E_RNA) where: Base-Base interactions energy: -420.584 where: short stacking energy: -197.186 Base-Backbone interact. energy: -0.145 local terms energy: -214.421996 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -64.496 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: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -580.875002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.875002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.875002 (E_RNA) where: Base-Base interactions energy: -410.131 where: short stacking energy: -168.330 Base-Backbone interact. energy: 1.558 local terms energy: -172.302077 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -517.406523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.406523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.406523 (E_RNA) where: Base-Base interactions energy: -331.401 where: short stacking energy: -152.227 Base-Backbone interact. energy: 1.871 local terms energy: -187.876058 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -479.478292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.478292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.478292 (E_RNA) where: Base-Base interactions energy: -322.112 where: short stacking energy: -152.228 Base-Backbone interact. energy: -1.215 local terms energy: -156.150545 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -29.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -428.839569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.839569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.839569 (E_RNA) where: Base-Base interactions energy: -259.432 where: short stacking energy: -111.272 Base-Backbone interact. energy: -1.002 local terms energy: -168.405111 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -31.273 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: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -342.268551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.268551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.268551 (E_RNA) where: Base-Base interactions energy: -198.697 where: short stacking energy: -102.152 Base-Backbone interact. energy: 1.108 local terms energy: -144.679959 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -17.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -187.681056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.681056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.681056 (E_RNA) where: Base-Base interactions energy: -63.142 where: short stacking energy: -41.820 Base-Backbone interact. energy: -0.543 local terms energy: -123.995831 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: 9.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -270.409889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.409889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.409889 (E_RNA) where: Base-Base interactions energy: -142.392 where: short stacking energy: -70.527 Base-Backbone interact. energy: -0.731 local terms energy: -127.286555 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -8.689 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: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -695.592042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.592042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.592042 (E_RNA) where: Base-Base interactions energy: -481.100 where: short stacking energy: -227.057 Base-Backbone interact. energy: -1.662 local terms energy: -212.830065 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -66.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -678.886545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.886545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.886545 (E_RNA) where: Base-Base interactions energy: -460.161 where: short stacking energy: -209.281 Base-Backbone interact. energy: -1.103 local terms energy: -217.622137 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -64.095 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: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -637.086851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.086851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.086851 (E_RNA) where: Base-Base interactions energy: -423.391 where: short stacking energy: -200.805 Base-Backbone interact. energy: -0.265 local terms energy: -213.431124 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -60.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -590.015426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.015426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.015426 (E_RNA) where: Base-Base interactions energy: -406.190 where: short stacking energy: -152.135 Base-Backbone interact. energy: -1.321 local terms energy: -182.504111 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -520.739742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.739742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.739742 (E_RNA) where: Base-Base interactions energy: -343.648 where: short stacking energy: -160.670 Base-Backbone interact. energy: -1.666 local terms energy: -175.426526 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -465.303564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.303564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.303564 (E_RNA) where: Base-Base interactions energy: -300.845 where: short stacking energy: -134.618 Base-Backbone interact. energy: -0.762 local terms energy: -163.696827 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -33.315 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: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -402.970695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.970695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.970695 (E_RNA) where: Base-Base interactions energy: -255.801 where: short stacking energy: -120.090 Base-Backbone interact. energy: 0.498 local terms energy: -147.668081 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -299.546360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.546360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.546360 (E_RNA) where: Base-Base interactions energy: -159.086 where: short stacking energy: -80.674 Base-Backbone interact. energy: -0.522 local terms energy: -139.938473 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -264.679441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.679441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.679441 (E_RNA) where: Base-Base interactions energy: -141.085 where: short stacking energy: -90.998 Base-Backbone interact. energy: -0.466 local terms energy: -123.128417 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -11.893 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: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -167.065699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.065699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.065699 (E_RNA) where: Base-Base interactions energy: -70.605 where: short stacking energy: -63.190 Base-Backbone interact. energy: -1.470 local terms energy: -94.989916 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -696.577818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.577818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.577818 (E_RNA) where: Base-Base interactions energy: -470.505 where: short stacking energy: -214.940 Base-Backbone interact. energy: -0.425 local terms energy: -225.647869 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -69.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -676.973759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.973759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.973759 (E_RNA) where: Base-Base interactions energy: -457.087 where: short stacking energy: -202.766 Base-Backbone interact. energy: -1.392 local terms energy: -218.495181 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -66.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -635.762585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.762585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.762585 (E_RNA) where: Base-Base interactions energy: -419.500 where: short stacking energy: -198.460 Base-Backbone interact. energy: -0.793 local terms energy: -215.469835 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -64.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -583.429752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.429752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.429752 (E_RNA) where: Base-Base interactions energy: -401.889 where: short stacking energy: -180.053 Base-Backbone interact. energy: -1.038 local terms energy: -180.502774 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -45.045 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: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -502.497504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.497504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.497504 (E_RNA) where: Base-Base interactions energy: -321.122 where: short stacking energy: -159.157 Base-Backbone interact. energy: -1.279 local terms energy: -180.096268 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -44.274 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: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -478.175503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.175503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.175503 (E_RNA) where: Base-Base interactions energy: -308.583 where: short stacking energy: -119.006 Base-Backbone interact. energy: 0.009 local terms energy: -169.601782 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -36.029 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: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -426.004780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.004780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.004780 (E_RNA) where: Base-Base interactions energy: -263.919 where: short stacking energy: -118.402 Base-Backbone interact. energy: -1.205 local terms energy: -160.880008 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -315.734240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.734240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.734240 (E_RNA) where: Base-Base interactions energy: -173.762 where: short stacking energy: -89.223 Base-Backbone interact. energy: -0.435 local terms energy: -141.537185 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -19.366 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: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -230.284638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.284638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.284638 (E_RNA) where: Base-Base interactions energy: -101.872 where: short stacking energy: -57.909 Base-Backbone interact. energy: 2.191 local terms energy: -130.604325 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -6.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -167.291809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.291809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.291809 (E_RNA) where: Base-Base interactions energy: -73.918 where: short stacking energy: -67.271 Base-Backbone interact. energy: -0.256 local terms energy: -93.117504 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -0.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -691.797789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.797789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.797789 (E_RNA) where: Base-Base interactions energy: -479.502 where: short stacking energy: -229.427 Base-Backbone interact. energy: -1.674 local terms energy: -210.621842 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -63.717 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: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -670.245970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.245970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.245970 (E_RNA) where: Base-Base interactions energy: -450.128 where: short stacking energy: -201.025 Base-Backbone interact. energy: -0.836 local terms energy: -219.282526 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -43.197 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -62.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -636.718566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.718566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.718566 (E_RNA) where: Base-Base interactions energy: -416.927 where: short stacking energy: -203.996 Base-Backbone interact. energy: -0.353 local terms energy: -219.438030 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -62.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -570.374808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.374808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.374808 (E_RNA) where: Base-Base interactions energy: -385.059 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.442 local terms energy: -184.874195 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -47.966 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: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -496.215888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.215888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.215888 (E_RNA) where: Base-Base interactions energy: -322.879 where: short stacking energy: -147.629 Base-Backbone interact. energy: -0.288 local terms energy: -173.048718 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -480.844273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.844273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.844273 (E_RNA) where: Base-Base interactions energy: -321.541 where: short stacking energy: -142.193 Base-Backbone interact. energy: 0.829 local terms energy: -160.131994 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -33.748 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: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -381.182610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.182610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.182610 (E_RNA) where: Base-Base interactions energy: -237.825 where: short stacking energy: -103.725 Base-Backbone interact. energy: -1.042 local terms energy: -142.316031 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -17.864 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: 266 Temperature: 1.250000 Total energy: -302.781591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.781591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.781591 (E_RNA) where: Base-Base interactions energy: -162.517 where: short stacking energy: -84.837 Base-Backbone interact. energy: -0.566 local terms energy: -139.698600 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -9.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -257.637898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.637898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.637898 (E_RNA) where: Base-Base interactions energy: -136.455 where: short stacking energy: -83.621 Base-Backbone interact. energy: -0.598 local terms energy: -120.585077 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -176.745687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.745687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.745687 (E_RNA) where: Base-Base interactions energy: -62.794 where: short stacking energy: -56.520 Base-Backbone interact. energy: -0.854 local terms energy: -113.097596 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -6.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -687.860693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.860693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.860693 (E_RNA) where: Base-Base interactions energy: -466.395 where: short stacking energy: -202.122 Base-Backbone interact. energy: -0.709 local terms energy: -220.756142 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -66.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -676.250777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.250777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.250777 (E_RNA) where: Base-Base interactions energy: -454.021 where: short stacking energy: -204.075 Base-Backbone interact. energy: -2.332 local terms energy: -219.897771 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -66.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -622.950510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.950510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.950510 (E_RNA) where: Base-Base interactions energy: -411.638 where: short stacking energy: -191.782 Base-Backbone interact. energy: -0.076 local terms energy: -211.236729 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -65.421 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: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -577.854523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.854523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.854523 (E_RNA) where: Base-Base interactions energy: -388.937 where: short stacking energy: -150.569 Base-Backbone interact. energy: -0.457 local terms energy: -188.461108 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -453.910634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.910634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.910634 (E_RNA) where: Base-Base interactions energy: -280.754 where: short stacking energy: -136.738 Base-Backbone interact. energy: 0.329 local terms energy: -173.485286 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -515.564292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.564292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.564292 (E_RNA) where: Base-Base interactions energy: -343.979 where: short stacking energy: -140.343 Base-Backbone interact. energy: 0.507 local terms energy: -172.091468 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -384.174224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.174224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.174224 (E_RNA) where: Base-Base interactions energy: -240.675 where: short stacking energy: -107.313 Base-Backbone interact. energy: 0.843 local terms energy: -144.342713 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -274.636040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.636040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.636040 (E_RNA) where: Base-Base interactions energy: -147.721 where: short stacking energy: -86.005 Base-Backbone interact. energy: 0.485 local terms energy: -127.400042 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -6.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -266.864827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.864827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.864827 (E_RNA) where: Base-Base interactions energy: -140.503 where: short stacking energy: -82.034 Base-Backbone interact. energy: 2.982 local terms energy: -129.343124 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -172.958559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.958559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.958559 (E_RNA) where: Base-Base interactions energy: -60.635 where: short stacking energy: -44.583 Base-Backbone interact. energy: 2.827 local terms energy: -115.150799 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: 9.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -677.095249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.095249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.095249 (E_RNA) where: Base-Base interactions energy: -446.408 where: short stacking energy: -202.857 Base-Backbone interact. energy: -0.719 local terms energy: -229.968528 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -66.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -669.422158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.422158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.422158 (E_RNA) where: Base-Base interactions energy: -454.647 where: short stacking energy: -208.742 Base-Backbone interact. energy: -0.586 local terms energy: -214.189933 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -62.323 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: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -621.112611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.112611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.112611 (E_RNA) where: Base-Base interactions energy: -418.456 where: short stacking energy: -192.405 Base-Backbone interact. energy: -0.561 local terms energy: -202.095462 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -61.849 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: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -587.161325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.161325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.161325 (E_RNA) where: Base-Base interactions energy: -393.616 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.915 local terms energy: -192.630759 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -44.911 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: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -508.959910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.959910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.959910 (E_RNA) where: Base-Base interactions energy: -324.472 where: short stacking energy: -147.711 Base-Backbone interact. energy: -1.722 local terms energy: -182.765538 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -42.776 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: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -446.269425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.269425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.269425 (E_RNA) where: Base-Base interactions energy: -295.420 where: short stacking energy: -125.397 Base-Backbone interact. energy: -0.814 local terms energy: -150.036185 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -32.340 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: 268 Temperature: 1.200000 Total energy: -434.238175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.238175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.238175 (E_RNA) where: Base-Base interactions energy: -296.622 where: short stacking energy: -129.205 Base-Backbone interact. energy: -0.893 local terms energy: -136.723363 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -18.708 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: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -316.656966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.656966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.656966 (E_RNA) where: Base-Base interactions energy: -185.286 where: short stacking energy: -88.060 Base-Backbone interact. energy: 4.470 local terms energy: -135.840145 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -10.687 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: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -352.316632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.316632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.316632 (E_RNA) where: Base-Base interactions energy: -205.470 where: short stacking energy: -96.308 Base-Backbone interact. energy: -0.488 local terms energy: -146.357681 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -166.186594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.186594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.186594 (E_RNA) where: Base-Base interactions energy: -67.125 where: short stacking energy: -59.728 Base-Backbone interact. energy: 1.327 local terms energy: -100.388859 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -695.476329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.476329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.476329 (E_RNA) where: Base-Base interactions energy: -475.666 where: short stacking energy: -214.166 Base-Backbone interact. energy: 1.473 local terms energy: -221.283829 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -66.517 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: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -637.923267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.923267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.923267 (E_RNA) where: Base-Base interactions energy: -419.324 where: short stacking energy: -196.264 Base-Backbone interact. energy: -1.422 local terms energy: -217.176479 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -59.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -665.015843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.015843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.015843 (E_RNA) where: Base-Base interactions energy: -446.506 where: short stacking energy: -210.063 Base-Backbone interact. energy: -1.126 local terms energy: -217.384134 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -57.902 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: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -568.459430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.459430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.459430 (E_RNA) where: Base-Base interactions energy: -398.833 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.972 local terms energy: -168.654476 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -515.375796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.375796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.375796 (E_RNA) where: Base-Base interactions energy: -336.057 where: short stacking energy: -159.491 Base-Backbone interact. energy: -1.351 local terms energy: -177.967750 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -468.077174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.077174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.077174 (E_RNA) where: Base-Base interactions energy: -313.886 where: short stacking energy: -129.479 Base-Backbone interact. energy: 0.940 local terms energy: -155.130980 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -23.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -430.504760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.504760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.504760 (E_RNA) where: Base-Base interactions energy: -295.945 where: short stacking energy: -103.444 Base-Backbone interact. energy: 1.822 local terms energy: -136.381687 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -26.910 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: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -377.862003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.862003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.862003 (E_RNA) where: Base-Base interactions energy: -227.326 where: short stacking energy: -116.530 Base-Backbone interact. energy: 0.457 local terms energy: -150.993363 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -21.646 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: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -291.375203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.375203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.375203 (E_RNA) where: Base-Base interactions energy: -163.940 where: short stacking energy: -78.287 Base-Backbone interact. energy: -1.376 local terms energy: -126.058845 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -18.478 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: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -175.024698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.024698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.024698 (E_RNA) where: Base-Base interactions energy: -62.694 where: short stacking energy: -50.444 Base-Backbone interact. energy: -1.750 local terms energy: -110.580620 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -10.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -691.879923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.879923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.879923 (E_RNA) where: Base-Base interactions energy: -476.875 where: short stacking energy: -221.650 Base-Backbone interact. energy: -1.506 local terms energy: -213.498391 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -68.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -647.609958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.609958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.609958 (E_RNA) where: Base-Base interactions energy: -424.081 where: short stacking energy: -190.882 Base-Backbone interact. energy: -2.147 local terms energy: -221.382345 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -59.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -666.299114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.299114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.299114 (E_RNA) where: Base-Base interactions energy: -458.669 where: short stacking energy: -203.342 Base-Backbone interact. energy: -1.552 local terms energy: -206.078741 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -65.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -567.923978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.923978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.923978 (E_RNA) where: Base-Base interactions energy: -390.792 where: short stacking energy: -159.024 Base-Backbone interact. energy: -1.905 local terms energy: -175.227317 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -544.854674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.854674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.854674 (E_RNA) where: Base-Base interactions energy: -363.866 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.284 local terms energy: -180.704209 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -466.353745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.353745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.353745 (E_RNA) where: Base-Base interactions energy: -311.688 where: short stacking energy: -143.063 Base-Backbone interact. energy: 1.546 local terms energy: -156.211039 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -29.784 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: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -399.971825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.971825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.971825 (E_RNA) where: Base-Base interactions energy: -258.393 where: short stacking energy: -116.080 Base-Backbone interact. energy: -0.865 local terms energy: -140.714610 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -25.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -434.926121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.926121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.926121 (E_RNA) where: Base-Base interactions energy: -272.147 where: short stacking energy: -139.168 Base-Backbone interact. energy: -2.725 local terms energy: -160.053822 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -287.083681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.083681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.083681 (E_RNA) where: Base-Base interactions energy: -170.521 where: short stacking energy: -92.928 Base-Backbone interact. energy: -0.165 local terms energy: -116.397800 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -8.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -176.970456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.970456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.970456 (E_RNA) where: Base-Base interactions energy: -62.064 where: short stacking energy: -55.195 Base-Backbone interact. energy: -1.654 local terms energy: -113.252908 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: 2.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -701.397061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.397061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.397061 (E_RNA) where: Base-Base interactions energy: -473.209 where: short stacking energy: -219.715 Base-Backbone interact. energy: 0.136 local terms energy: -228.324580 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -69.627 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: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -672.306970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.306970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.306970 (E_RNA) where: Base-Base interactions energy: -460.422 where: short stacking energy: -204.457 Base-Backbone interact. energy: 0.050 local terms energy: -211.934442 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -62.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -651.389092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.389092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.389092 (E_RNA) where: Base-Base interactions energy: -438.792 where: short stacking energy: -198.627 Base-Backbone interact. energy: -0.231 local terms energy: -212.366799 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -58.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -538.877497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.877497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.877497 (E_RNA) where: Base-Base interactions energy: -357.062 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.742 local terms energy: -181.072978 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -570.822980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.822980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.822980 (E_RNA) where: Base-Base interactions energy: -394.274 where: short stacking energy: -151.586 Base-Backbone interact. energy: 0.585 local terms energy: -177.133773 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -39.315 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: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -403.000094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.000094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.000094 (E_RNA) where: Base-Base interactions energy: -251.721 where: short stacking energy: -115.334 Base-Backbone interact. energy: -1.801 local terms energy: -149.477144 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -23.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -382.746275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.746275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.746275 (E_RNA) where: Base-Base interactions energy: -247.605 where: short stacking energy: -107.137 Base-Backbone interact. energy: 0.993 local terms energy: -136.134000 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -432.154893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.154893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.154893 (E_RNA) where: Base-Base interactions energy: -282.200 where: short stacking energy: -130.916 Base-Backbone interact. energy: -2.523 local terms energy: -147.431814 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -251.888436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.888436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.888436 (E_RNA) where: Base-Base interactions energy: -135.833 where: short stacking energy: -49.347 Base-Backbone interact. energy: 1.448 local terms energy: -117.503943 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: 1.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -172.330750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.330750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.330750 (E_RNA) where: Base-Base interactions energy: -60.998 where: short stacking energy: -50.052 Base-Backbone interact. energy: 1.159 local terms energy: -112.491034 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -1.599 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: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -694.063843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.063843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.063843 (E_RNA) where: Base-Base interactions energy: -475.632 where: short stacking energy: -217.917 Base-Backbone interact. energy: -0.240 local terms energy: -218.192057 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -67.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -686.019449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.019449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.019449 (E_RNA) where: Base-Base interactions energy: -467.134 where: short stacking energy: -215.732 Base-Backbone interact. energy: -1.546 local terms energy: -217.339528 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -65.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -618.419969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.419969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.419969 (E_RNA) where: Base-Base interactions energy: -429.242 where: short stacking energy: -190.241 Base-Backbone interact. energy: -0.849 local terms energy: -188.329122 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -554.175186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.175186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.175186 (E_RNA) where: Base-Base interactions energy: -380.402 where: short stacking energy: -163.473 Base-Backbone interact. energy: 0.643 local terms energy: -174.416936 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -47.977 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: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -554.838280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.838280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.838280 (E_RNA) where: Base-Base interactions energy: -386.066 where: short stacking energy: -142.844 Base-Backbone interact. energy: -1.552 local terms energy: -167.220583 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -414.983760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.983760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.983760 (E_RNA) where: Base-Base interactions energy: -249.777 where: short stacking energy: -123.321 Base-Backbone interact. energy: -0.854 local terms energy: -164.352816 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -35.650 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: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -403.932411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.932411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.932411 (E_RNA) where: Base-Base interactions energy: -250.114 where: short stacking energy: -108.501 Base-Backbone interact. energy: 0.949 local terms energy: -154.767603 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -24.871 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: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -380.309223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.309223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.309223 (E_RNA) where: Base-Base interactions energy: -240.805 where: short stacking energy: -107.558 Base-Backbone interact. energy: -3.185 local terms energy: -136.319395 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -175.468685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.468685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.468685 (E_RNA) where: Base-Base interactions energy: -58.543 where: short stacking energy: -47.220 Base-Backbone interact. energy: -1.699 local terms energy: -115.227320 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -22.283 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: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -171.090366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.090366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.090366 (E_RNA) where: Base-Base interactions energy: -52.111 where: short stacking energy: -42.578 Base-Backbone interact. energy: -0.173 local terms energy: -118.805864 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: 11.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -691.851439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.851439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.851439 (E_RNA) where: Base-Base interactions energy: -470.335 where: short stacking energy: -224.187 Base-Backbone interact. energy: -3.088 local terms energy: -218.428497 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -65.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -675.774020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.774020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.774020 (E_RNA) where: Base-Base interactions energy: -456.968 where: short stacking energy: -214.466 Base-Backbone interact. energy: -0.912 local terms energy: -217.894321 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -66.792 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: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -626.253696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.253696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.253696 (E_RNA) where: Base-Base interactions energy: -416.203 where: short stacking energy: -192.798 Base-Backbone interact. energy: -0.083 local terms energy: -209.967993 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -53.916 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: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -546.098276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.098276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.098276 (E_RNA) where: Base-Base interactions energy: -368.649 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.496 local terms energy: -176.952861 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -563.536039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.536039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.536039 (E_RNA) where: Base-Base interactions energy: -390.227 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.652 local terms energy: -172.657501 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -43.946 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: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -458.520107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.520107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.520107 (E_RNA) where: Base-Base interactions energy: -316.753 where: short stacking energy: -119.220 Base-Backbone interact. energy: -0.856 local terms energy: -140.911063 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -384.694147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.694147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.694147 (E_RNA) where: Base-Base interactions energy: -249.079 where: short stacking energy: -122.551 Base-Backbone interact. energy: 1.631 local terms energy: -137.246659 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -20.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -377.101361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.101361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.101361 (E_RNA) where: Base-Base interactions energy: -246.556 where: short stacking energy: -102.565 Base-Backbone interact. energy: -0.138 local terms energy: -130.407450 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -19.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -181.714940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.714940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.714940 (E_RNA) where: Base-Base interactions energy: -61.980 where: short stacking energy: -57.140 Base-Backbone interact. energy: -0.411 local terms energy: -119.323286 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -11.133 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: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -181.554763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.554763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.554763 (E_RNA) where: Base-Base interactions energy: -81.508 where: short stacking energy: -67.299 Base-Backbone interact. energy: -1.008 local terms energy: -99.038989 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: 2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -702.196632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.196632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.196632 (E_RNA) where: Base-Base interactions energy: -481.604 where: short stacking energy: -221.869 Base-Backbone interact. energy: 1.639 local terms energy: -222.232160 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -71.722 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: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -678.799953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.799953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.799953 (E_RNA) where: Base-Base interactions energy: -469.469 where: short stacking energy: -205.954 Base-Backbone interact. energy: -0.116 local terms energy: -209.215530 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -64.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -633.587297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.587297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.587297 (E_RNA) where: Base-Base interactions energy: -417.890 where: short stacking energy: -202.291 Base-Backbone interact. energy: -0.415 local terms energy: -215.281754 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -61.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -564.315135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.315135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.315135 (E_RNA) where: Base-Base interactions energy: -375.321 where: short stacking energy: -175.321 Base-Backbone interact. energy: -1.457 local terms energy: -187.536528 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -46.711 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: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -553.750494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.750494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.750494 (E_RNA) where: Base-Base interactions energy: -369.095 where: short stacking energy: -149.872 Base-Backbone interact. energy: -0.659 local terms energy: -183.996799 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -23.327 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: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -514.447853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.447853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.447853 (E_RNA) where: Base-Base interactions energy: -337.978 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.163 local terms energy: -176.306257 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -26.163 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: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -372.237411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.237411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.237411 (E_RNA) where: Base-Base interactions energy: -220.613 where: short stacking energy: -112.838 Base-Backbone interact. energy: -0.542 local terms energy: -151.081894 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -372.688226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.688226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.688226 (E_RNA) where: Base-Base interactions energy: -247.026 where: short stacking energy: -117.388 Base-Backbone interact. energy: -0.589 local terms energy: -125.073273 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -20.201 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: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -188.755001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.755001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.755001 (E_RNA) where: Base-Base interactions energy: -72.230 where: short stacking energy: -56.945 Base-Backbone interact. energy: -0.522 local terms energy: -116.003303 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -180.489014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.489014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.489014 (E_RNA) where: Base-Base interactions energy: -56.917 where: short stacking energy: -45.208 Base-Backbone interact. energy: 0.042 local terms energy: -123.614152 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -682.456994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.456994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.456994 (E_RNA) where: Base-Base interactions energy: -474.713 where: short stacking energy: -221.438 Base-Backbone interact. energy: -1.317 local terms energy: -206.427364 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -66.255 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: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -685.803788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.803788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.803788 (E_RNA) where: Base-Base interactions energy: -446.626 where: short stacking energy: -207.653 Base-Backbone interact. energy: -4.430 local terms energy: -234.747634 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -65.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -621.177737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.177737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.177737 (E_RNA) where: Base-Base interactions energy: -412.097 where: short stacking energy: -200.020 Base-Backbone interact. energy: -0.503 local terms energy: -208.577982 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -65.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -604.706900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.706900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.706900 (E_RNA) where: Base-Base interactions energy: -420.131 where: short stacking energy: -171.331 Base-Backbone interact. energy: 0.328 local terms energy: -184.904359 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -534.085599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.085599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.085599 (E_RNA) where: Base-Base interactions energy: -359.834 where: short stacking energy: -140.076 Base-Backbone interact. energy: 0.555 local terms energy: -174.807188 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -500.836421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.836421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.836421 (E_RNA) where: Base-Base interactions energy: -325.709 where: short stacking energy: -142.360 Base-Backbone interact. energy: -1.303 local terms energy: -173.824473 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -43.493 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: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -406.935460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.935460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.935460 (E_RNA) where: Base-Base interactions energy: -243.555 where: short stacking energy: -121.929 Base-Backbone interact. energy: -0.067 local terms energy: -163.313153 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -416.271358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.271358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.271358 (E_RNA) where: Base-Base interactions energy: -271.331 where: short stacking energy: -114.617 Base-Backbone interact. energy: -1.735 local terms energy: -143.205659 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -21.883 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: 275 Temperature: 1.300000 Total energy: -178.482915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.482915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.482915 (E_RNA) where: Base-Base interactions energy: -76.062 where: short stacking energy: -56.685 Base-Backbone interact. energy: -0.182 local terms energy: -102.238961 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: 6.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -163.255725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.255725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.255725 (E_RNA) where: Base-Base interactions energy: -51.594 where: short stacking energy: -38.808 Base-Backbone interact. energy: -0.816 local terms energy: -110.846123 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: 0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -688.221387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.221387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.221387 (E_RNA) where: Base-Base interactions energy: -476.795 where: short stacking energy: -212.480 Base-Backbone interact. energy: -0.758 local terms energy: -210.668706 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -60.776 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: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -668.242501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.242501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.242501 (E_RNA) where: Base-Base interactions energy: -454.109 where: short stacking energy: -218.632 Base-Backbone interact. energy: -0.679 local terms energy: -213.454004 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -63.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -631.994061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.994061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.994061 (E_RNA) where: Base-Base interactions energy: -422.168 where: short stacking energy: -204.285 Base-Backbone interact. energy: -0.065 local terms energy: -209.760617 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -67.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -592.894851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.894851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.894851 (E_RNA) where: Base-Base interactions energy: -402.001 where: short stacking energy: -166.952 Base-Backbone interact. energy: -0.474 local terms energy: -190.419482 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -56.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -514.273057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.273057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.273057 (E_RNA) where: Base-Base interactions energy: -356.837 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.658 local terms energy: -156.778644 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -484.442201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.442201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.442201 (E_RNA) where: Base-Base interactions energy: -337.939 where: short stacking energy: -152.362 Base-Backbone interact. energy: 1.331 local terms energy: -147.833628 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -437.710152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.710152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.710152 (E_RNA) where: Base-Base interactions energy: -277.087 where: short stacking energy: -131.162 Base-Backbone interact. energy: -0.642 local terms energy: -159.981328 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -372.665381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.665381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.665381 (E_RNA) where: Base-Base interactions energy: -229.649 where: short stacking energy: -103.604 Base-Backbone interact. energy: -0.838 local terms energy: -142.178248 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -13.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -170.412173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.412173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.412173 (E_RNA) where: Base-Base interactions energy: -51.452 where: short stacking energy: -38.954 Base-Backbone interact. energy: -1.233 local terms energy: -117.727335 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: 0.464 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: 276 Temperature: 1.350000 Total energy: -185.050153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.050153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.050153 (E_RNA) where: Base-Base interactions energy: -59.073 where: short stacking energy: -56.094 Base-Backbone interact. energy: -0.517 local terms energy: -125.459924 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -685.673660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.673660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.673660 (E_RNA) where: Base-Base interactions energy: -481.815 where: short stacking energy: -213.822 Base-Backbone interact. energy: -0.160 local terms energy: -203.699309 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -27.618 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: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -672.481025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.481025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.481025 (E_RNA) where: Base-Base interactions energy: -455.384 where: short stacking energy: -206.495 Base-Backbone interact. energy: -0.233 local terms energy: -216.864000 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -62.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -612.719637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.719637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.719637 (E_RNA) where: Base-Base interactions energy: -400.245 where: short stacking energy: -192.673 Base-Backbone interact. energy: -1.574 local terms energy: -210.900380 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -63.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -584.809830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.809830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.809830 (E_RNA) where: Base-Base interactions energy: -390.572 where: short stacking energy: -161.364 Base-Backbone interact. energy: -1.372 local terms energy: -192.865574 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -50.083 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: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -520.512733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.512733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.512733 (E_RNA) where: Base-Base interactions energy: -335.791 where: short stacking energy: -135.280 Base-Backbone interact. energy: -1.007 local terms energy: -183.714527 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -454.366702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.366702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.366702 (E_RNA) where: Base-Base interactions energy: -294.179 where: short stacking energy: -132.662 Base-Backbone interact. energy: -1.981 local terms energy: -158.206631 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -403.724828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.724828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.724828 (E_RNA) where: Base-Base interactions energy: -257.002 where: short stacking energy: -126.364 Base-Backbone interact. energy: -1.559 local terms energy: -145.164386 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -26.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -402.221077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.221077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.221077 (E_RNA) where: Base-Base interactions energy: -263.866 where: short stacking energy: -123.723 Base-Backbone interact. energy: 1.255 local terms energy: -139.610218 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -16.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -185.821077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.821077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.821077 (E_RNA) where: Base-Base interactions energy: -67.233 where: short stacking energy: -55.331 Base-Backbone interact. energy: -0.603 local terms energy: -117.984627 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -0.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -174.092069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.092069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.092069 (E_RNA) where: Base-Base interactions energy: -65.691 where: short stacking energy: -39.881 Base-Backbone interact. energy: 1.259 local terms energy: -109.660869 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -14.438 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: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -690.788115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.788115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.788115 (E_RNA) where: Base-Base interactions energy: -466.591 where: short stacking energy: -206.833 Base-Backbone interact. energy: -0.275 local terms energy: -223.921450 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -70.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -656.308672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.308672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.308672 (E_RNA) where: Base-Base interactions energy: -438.840 where: short stacking energy: -209.274 Base-Backbone interact. energy: -3.567 local terms energy: -213.901297 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -60.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -622.001526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.001526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.001526 (E_RNA) where: Base-Base interactions energy: -422.290 where: short stacking energy: -194.171 Base-Backbone interact. energy: -0.104 local terms energy: -199.607347 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -60.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -583.159610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.159610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.159610 (E_RNA) where: Base-Base interactions energy: -404.678 where: short stacking energy: -168.880 Base-Backbone interact. energy: -1.735 local terms energy: -176.746525 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -517.156483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.156483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.156483 (E_RNA) where: Base-Base interactions energy: -356.275 where: short stacking energy: -147.840 Base-Backbone interact. energy: 0.698 local terms energy: -161.579716 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -452.676818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.676818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.676818 (E_RNA) where: Base-Base interactions energy: -295.336 where: short stacking energy: -129.323 Base-Backbone interact. energy: 0.368 local terms energy: -157.709514 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -23.918 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: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -394.571708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.571708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.571708 (E_RNA) where: Base-Base interactions energy: -244.530 where: short stacking energy: -103.950 Base-Backbone interact. energy: -1.199 local terms energy: -148.842831 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -382.285274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.285274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.285274 (E_RNA) where: Base-Base interactions energy: -233.662 where: short stacking energy: -115.253 Base-Backbone interact. energy: 0.867 local terms energy: -149.490867 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -15.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -194.587291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.587291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.587291 (E_RNA) where: Base-Base interactions energy: -74.836 where: short stacking energy: -55.302 Base-Backbone interact. energy: -0.601 local terms energy: -119.150424 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -3.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -181.482928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.482928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.482928 (E_RNA) where: Base-Base interactions energy: -69.644 where: short stacking energy: -48.624 Base-Backbone interact. energy: 0.505 local terms energy: -112.343948 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -6.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -694.951541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.951541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.951541 (E_RNA) where: Base-Base interactions energy: -468.905 where: short stacking energy: -221.139 Base-Backbone interact. energy: -0.084 local terms energy: -225.962041 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -66.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -622.718677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.718677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.718677 (E_RNA) where: Base-Base interactions energy: -399.712 where: short stacking energy: -187.409 Base-Backbone interact. energy: -0.741 local terms energy: -222.264994 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -63.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -660.839830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.839830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.839830 (E_RNA) where: Base-Base interactions energy: -439.532 where: short stacking energy: -208.028 Base-Backbone interact. energy: -0.544 local terms energy: -220.764490 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -63.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -589.001633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.001633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.001633 (E_RNA) where: Base-Base interactions energy: -405.929 where: short stacking energy: -166.565 Base-Backbone interact. energy: 0.032 local terms energy: -183.104141 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -518.143220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.143220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.143220 (E_RNA) where: Base-Base interactions energy: -350.747 where: short stacking energy: -148.586 Base-Backbone interact. energy: -3.589 local terms energy: -163.806889 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -31.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -443.896997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.896997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.896997 (E_RNA) where: Base-Base interactions energy: -281.870 where: short stacking energy: -134.442 Base-Backbone interact. energy: -0.752 local terms energy: -161.274725 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -30.304 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: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -449.800854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.800854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.800854 (E_RNA) where: Base-Base interactions energy: -286.179 where: short stacking energy: -126.856 Base-Backbone interact. energy: -1.910 local terms energy: -161.711722 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -359.425775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.425775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.425775 (E_RNA) where: Base-Base interactions energy: -216.213 where: short stacking energy: -88.292 Base-Backbone interact. energy: -1.251 local terms energy: -141.961649 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -13.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -187.744920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.744920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.744920 (E_RNA) where: Base-Base interactions energy: -58.557 where: short stacking energy: -58.557 Base-Backbone interact. energy: 0.307 local terms energy: -129.495309 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -167.006573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.006573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.006573 (E_RNA) where: Base-Base interactions energy: -50.071 where: short stacking energy: -48.195 Base-Backbone interact. energy: -0.851 local terms energy: -116.084157 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -10.833 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: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -705.402597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.402597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.402597 (E_RNA) where: Base-Base interactions energy: -475.332 where: short stacking energy: -217.144 Base-Backbone interact. energy: -1.653 local terms energy: -228.417635 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -67.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -637.977532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.977532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.977532 (E_RNA) where: Base-Base interactions energy: -425.745 where: short stacking energy: -196.138 Base-Backbone interact. energy: 0.471 local terms energy: -212.703385 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -58.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -667.920924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.920924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.920924 (E_RNA) where: Base-Base interactions energy: -455.304 where: short stacking energy: -210.817 Base-Backbone interact. energy: -0.795 local terms energy: -211.821419 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -62.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -568.675110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.675110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.675110 (E_RNA) where: Base-Base interactions energy: -389.976 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.815 local terms energy: -177.884504 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -49.778 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: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -519.914103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.914103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.914103 (E_RNA) where: Base-Base interactions energy: -343.149 where: short stacking energy: -149.904 Base-Backbone interact. energy: -0.868 local terms energy: -175.898024 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -462.602616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.602616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.602616 (E_RNA) where: Base-Base interactions energy: -305.359 where: short stacking energy: -146.752 Base-Backbone interact. energy: -0.225 local terms energy: -157.018697 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -39.871 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: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -413.927687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.927687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.927687 (E_RNA) where: Base-Base interactions energy: -257.196 where: short stacking energy: -114.537 Base-Backbone interact. energy: 1.487 local terms energy: -158.218967 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -357.357454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.357454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.357454 (E_RNA) where: Base-Base interactions energy: -226.396 where: short stacking energy: -103.124 Base-Backbone interact. energy: -0.510 local terms energy: -130.450733 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -12.092 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: 280 Temperature: 1.300000 Total energy: -174.726669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.726669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.726669 (E_RNA) where: Base-Base interactions energy: -65.641 where: short stacking energy: -44.186 Base-Backbone interact. energy: -0.870 local terms energy: -108.215989 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: 9.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -176.771243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.771243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.771243 (E_RNA) where: Base-Base interactions energy: -50.983 where: short stacking energy: -38.979 Base-Backbone interact. energy: 0.102 local terms energy: -125.890525 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: 8.301 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: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -675.380737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.380737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.380737 (E_RNA) where: Base-Base interactions energy: -450.920 where: short stacking energy: -211.261 Base-Backbone interact. energy: -0.404 local terms energy: -224.057061 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -60.371 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: 281 Temperature: 0.950000 Total energy: -672.530026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.530026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.530026 (E_RNA) where: Base-Base interactions energy: -442.956 where: short stacking energy: -204.220 Base-Backbone interact. energy: -0.106 local terms energy: -229.467371 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -68.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -656.413623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.413623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.413623 (E_RNA) where: Base-Base interactions energy: -442.162 where: short stacking energy: -196.546 Base-Backbone interact. energy: -1.047 local terms energy: -213.204485 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -65.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -571.210023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.210023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.210023 (E_RNA) where: Base-Base interactions energy: -383.651 where: short stacking energy: -175.178 Base-Backbone interact. energy: 0.546 local terms energy: -188.105585 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -531.507412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.507412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.507412 (E_RNA) where: Base-Base interactions energy: -365.758 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.997 local terms energy: -164.752450 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -37.028 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: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -433.164722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.164722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.164722 (E_RNA) where: Base-Base interactions energy: -273.355 where: short stacking energy: -111.288 Base-Backbone interact. energy: 0.494 local terms energy: -160.302931 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -26.849 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: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -411.806204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.806204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.806204 (E_RNA) where: Base-Base interactions energy: -279.665 where: short stacking energy: -137.624 Base-Backbone interact. energy: -2.054 local terms energy: -130.086776 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -379.619491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.619491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.619491 (E_RNA) where: Base-Base interactions energy: -233.409 where: short stacking energy: -109.745 Base-Backbone interact. energy: -0.489 local terms energy: -145.722346 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -189.593297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.593297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.593297 (E_RNA) where: Base-Base interactions energy: -65.071 where: short stacking energy: -63.671 Base-Backbone interact. energy: -0.369 local terms energy: -124.152596 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -6.109 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: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -166.345291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.345291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.345291 (E_RNA) where: Base-Base interactions energy: -49.592 where: short stacking energy: -36.670 Base-Backbone interact. energy: -1.269 local terms energy: -115.483895 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -659.966400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.966400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.966400 (E_RNA) where: Base-Base interactions energy: -439.993 where: short stacking energy: -201.240 Base-Backbone interact. energy: -1.062 local terms energy: -218.911607 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -61.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -669.843816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.843816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.843816 (E_RNA) where: Base-Base interactions energy: -451.336 where: short stacking energy: -208.892 Base-Backbone interact. energy: -1.396 local terms energy: -217.112048 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -32.730 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: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -656.752705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.752705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.752705 (E_RNA) where: Base-Base interactions energy: -421.780 where: short stacking energy: -206.756 Base-Backbone interact. energy: -0.188 local terms energy: -234.785072 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -68.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -573.594258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.594258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.594258 (E_RNA) where: Base-Base interactions energy: -393.298 where: short stacking energy: -163.586 Base-Backbone interact. energy: -1.021 local terms energy: -179.275397 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -529.870063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.870063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.870063 (E_RNA) where: Base-Base interactions energy: -350.965 where: short stacking energy: -142.909 Base-Backbone interact. energy: -0.798 local terms energy: -178.106918 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -38.837 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: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -437.196722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.196722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.196722 (E_RNA) where: Base-Base interactions energy: -280.333 where: short stacking energy: -140.956 Base-Backbone interact. energy: 2.112 local terms energy: -158.975220 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -32.598 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: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -457.082460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.082460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.082460 (E_RNA) where: Base-Base interactions energy: -301.574 where: short stacking energy: -114.978 Base-Backbone interact. energy: -1.889 local terms energy: -153.619542 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -30.580 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: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -376.798303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.798303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.798303 (E_RNA) where: Base-Base interactions energy: -219.928 where: short stacking energy: -101.973 Base-Backbone interact. energy: -0.023 local terms energy: -156.847196 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -29.135 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: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -193.997531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.997531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.997531 (E_RNA) where: Base-Base interactions energy: -83.233 where: short stacking energy: -49.311 Base-Backbone interact. energy: -0.809 local terms energy: -109.955840 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -169.107861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.107861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.107861 (E_RNA) where: Base-Base interactions energy: -65.551 where: short stacking energy: -59.179 Base-Backbone interact. energy: -0.042 local terms energy: -103.514217 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -662.071820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.071820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.071820 (E_RNA) where: Base-Base interactions energy: -446.978 where: short stacking energy: -196.700 Base-Backbone interact. energy: -1.670 local terms energy: -213.422950 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -60.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -675.714362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.714362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.714362 (E_RNA) where: Base-Base interactions energy: -456.575 where: short stacking energy: -213.104 Base-Backbone interact. energy: -1.762 local terms energy: -217.376697 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -47.084 flat angles P-C4'-P energy: -40.264 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: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -629.769926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.769926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.769926 (E_RNA) where: Base-Base interactions energy: -425.957 where: short stacking energy: -197.975 Base-Backbone interact. energy: -0.707 local terms energy: -203.106040 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -60.551 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: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -569.427592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.427592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.427592 (E_RNA) where: Base-Base interactions energy: -383.916 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.126 local terms energy: -185.385785 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -45.626 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: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -523.835685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.835685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.835685 (E_RNA) where: Base-Base interactions energy: -354.222 where: short stacking energy: -155.809 Base-Backbone interact. energy: -0.754 local terms energy: -168.858823 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -454.302513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.302513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.302513 (E_RNA) where: Base-Base interactions energy: -285.492 where: short stacking energy: -124.118 Base-Backbone interact. energy: -3.164 local terms energy: -165.647056 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -33.237 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: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -442.194796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.194796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.194796 (E_RNA) where: Base-Base interactions energy: -276.081 where: short stacking energy: -134.065 Base-Backbone interact. energy: -0.752 local terms energy: -165.361432 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -373.072715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.072715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.072715 (E_RNA) where: Base-Base interactions energy: -241.624 where: short stacking energy: -121.810 Base-Backbone interact. energy: -0.417 local terms energy: -131.031841 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -183.515366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.515366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.515366 (E_RNA) where: Base-Base interactions energy: -70.550 where: short stacking energy: -53.807 Base-Backbone interact. energy: -1.107 local terms energy: -111.858249 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -174.692027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.692027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.692027 (E_RNA) where: Base-Base interactions energy: -72.939 where: short stacking energy: -66.795 Base-Backbone interact. energy: -0.655 local terms energy: -101.097922 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -1.534 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: 284 Temperature: 0.900000 Total energy: -696.874277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.874277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.874277 (E_RNA) where: Base-Base interactions energy: -472.554 where: short stacking energy: -208.613 Base-Backbone interact. energy: 1.157 local terms energy: -225.476981 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -64.315 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: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -662.562326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.562326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.562326 (E_RNA) where: Base-Base interactions energy: -449.930 where: short stacking energy: -210.538 Base-Backbone interact. energy: -2.149 local terms energy: -210.482804 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -65.704 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: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -624.673488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.673488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.673488 (E_RNA) where: Base-Base interactions energy: -422.243 where: short stacking energy: -190.037 Base-Backbone interact. energy: -0.065 local terms energy: -202.365294 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -54.047 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: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -568.542973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.542973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.542973 (E_RNA) where: Base-Base interactions energy: -389.016 where: short stacking energy: -168.944 Base-Backbone interact. energy: 0.440 local terms energy: -179.966594 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -532.031601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.031601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.031601 (E_RNA) where: Base-Base interactions energy: -351.729 where: short stacking energy: -154.010 Base-Backbone interact. energy: -0.467 local terms energy: -179.835754 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -449.489179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.489179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.489179 (E_RNA) where: Base-Base interactions energy: -297.924 where: short stacking energy: -131.433 Base-Backbone interact. energy: 0.156 local terms energy: -151.721059 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -26.384 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: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -408.736079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.736079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.736079 (E_RNA) where: Base-Base interactions energy: -258.813 where: short stacking energy: -103.097 Base-Backbone interact. energy: -0.987 local terms energy: -148.935513 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -350.121759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.121759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.121759 (E_RNA) where: Base-Base interactions energy: -213.137 where: short stacking energy: -109.004 Base-Backbone interact. energy: -0.576 local terms energy: -136.408770 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -14.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -178.409835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.409835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.409835 (E_RNA) where: Base-Base interactions energy: -51.640 where: short stacking energy: -51.640 Base-Backbone interact. energy: 0.561 local terms energy: -127.330993 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -186.042529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.042529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.042529 (E_RNA) where: Base-Base interactions energy: -88.414 where: short stacking energy: -59.997 Base-Backbone interact. energy: 2.197 local terms energy: -99.825628 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: 7.542 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: 285 Temperature: 0.900000 Total energy: -676.419067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.419067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.419067 (E_RNA) where: Base-Base interactions energy: -460.226 where: short stacking energy: -200.908 Base-Backbone interact. energy: -0.444 local terms energy: -215.748953 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -61.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -651.409333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.409333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.409333 (E_RNA) where: Base-Base interactions energy: -427.510 where: short stacking energy: -190.529 Base-Backbone interact. energy: -0.183 local terms energy: -223.716071 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -61.114 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: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -639.454410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.454410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.454410 (E_RNA) where: Base-Base interactions energy: -425.241 where: short stacking energy: -195.412 Base-Backbone interact. energy: -0.360 local terms energy: -213.853186 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -63.391 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: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -570.762505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.762505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.762505 (E_RNA) where: Base-Base interactions energy: -392.196 where: short stacking energy: -156.359 Base-Backbone interact. energy: 0.154 local terms energy: -178.720921 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -519.987233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.987233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.987233 (E_RNA) where: Base-Base interactions energy: -337.735 where: short stacking energy: -141.102 Base-Backbone interact. energy: -0.660 local terms energy: -181.592759 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -44.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -458.314058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.314058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.314058 (E_RNA) where: Base-Base interactions energy: -297.570 where: short stacking energy: -122.478 Base-Backbone interact. energy: -1.571 local terms energy: -159.173318 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -415.747201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.747201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.747201 (E_RNA) where: Base-Base interactions energy: -264.761 where: short stacking energy: -119.250 Base-Backbone interact. energy: 0.484 local terms energy: -151.470608 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -29.108 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: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -348.784094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.784094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.784094 (E_RNA) where: Base-Base interactions energy: -216.546 where: short stacking energy: -99.854 Base-Backbone interact. energy: 2.502 local terms energy: -134.739679 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -12.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -192.042418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.042418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.042418 (E_RNA) where: Base-Base interactions energy: -70.008 where: short stacking energy: -58.493 Base-Backbone interact. energy: -0.885 local terms energy: -121.149227 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -18.874 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: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -173.461628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.461628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.461628 (E_RNA) where: Base-Base interactions energy: -70.066 where: short stacking energy: -62.195 Base-Backbone interact. energy: 1.497 local terms energy: -104.892540 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -0.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -676.309602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.309602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.309602 (E_RNA) where: Base-Base interactions energy: -456.301 where: short stacking energy: -213.781 Base-Backbone interact. energy: -1.791 local terms energy: -218.217795 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -66.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -685.015544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.015544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.015544 (E_RNA) where: Base-Base interactions energy: -476.933 where: short stacking energy: -211.910 Base-Backbone interact. energy: 1.361 local terms energy: -209.444254 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -64.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -628.815750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.815750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.815750 (E_RNA) where: Base-Base interactions energy: -431.323 where: short stacking energy: -188.917 Base-Backbone interact. energy: -1.219 local terms energy: -196.273752 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -56.328 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: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -571.243889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.243889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.243889 (E_RNA) where: Base-Base interactions energy: -380.363 where: short stacking energy: -159.009 Base-Backbone interact. energy: 2.597 local terms energy: -193.477841 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -523.997449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.997449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.997449 (E_RNA) where: Base-Base interactions energy: -348.091 where: short stacking energy: -157.229 Base-Backbone interact. energy: -0.654 local terms energy: -175.252910 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -451.863485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.863485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.863485 (E_RNA) where: Base-Base interactions energy: -301.925 where: short stacking energy: -115.671 Base-Backbone interact. energy: -1.546 local terms energy: -148.392273 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -25.964 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: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -437.901037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.901037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.901037 (E_RNA) where: Base-Base interactions energy: -273.750 where: short stacking energy: -122.556 Base-Backbone interact. energy: -0.485 local terms energy: -163.666384 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -368.626224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.626224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.626224 (E_RNA) where: Base-Base interactions energy: -235.694 where: short stacking energy: -108.277 Base-Backbone interact. energy: 0.462 local terms energy: -133.394504 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -21.297 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: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -207.432107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.432107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.432107 (E_RNA) where: Base-Base interactions energy: -95.815 where: short stacking energy: -67.622 Base-Backbone interact. energy: -1.089 local terms energy: -110.528007 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -1.053 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: 286 Temperature: 1.350000 Total energy: -203.309995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.309995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.309995 (E_RNA) where: Base-Base interactions energy: -85.735 where: short stacking energy: -62.036 Base-Backbone interact. energy: 1.298 local terms energy: -118.872976 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -671.813947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.813947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.813947 (E_RNA) where: Base-Base interactions energy: -461.028 where: short stacking energy: -201.525 Base-Backbone interact. energy: 0.349 local terms energy: -211.134863 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -63.238 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: 287 Temperature: 0.950000 Total energy: -682.355412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.355412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.355412 (E_RNA) where: Base-Base interactions energy: -464.447 where: short stacking energy: -204.008 Base-Backbone interact. energy: -0.561 local terms energy: -217.347472 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -65.109 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: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -627.689939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.689939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.689939 (E_RNA) where: Base-Base interactions energy: -430.605 where: short stacking energy: -188.508 Base-Backbone interact. energy: 0.837 local terms energy: -197.922278 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -55.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -601.234556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.234556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.234556 (E_RNA) where: Base-Base interactions energy: -402.160 where: short stacking energy: -180.881 Base-Backbone interact. energy: 1.016 local terms energy: -200.090859 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -54.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -510.135142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.135142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.135142 (E_RNA) where: Base-Base interactions energy: -344.000 where: short stacking energy: -151.958 Base-Backbone interact. energy: -0.758 local terms energy: -165.377251 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -462.876945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.876945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.876945 (E_RNA) where: Base-Base interactions energy: -301.995 where: short stacking energy: -136.613 Base-Backbone interact. energy: 1.636 local terms energy: -162.518045 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -442.048839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.048839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.048839 (E_RNA) where: Base-Base interactions energy: -295.539 where: short stacking energy: -127.373 Base-Backbone interact. energy: -1.327 local terms energy: -145.183130 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -248.126164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.126164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.126164 (E_RNA) where: Base-Base interactions energy: -119.440 where: short stacking energy: -77.300 Base-Backbone interact. energy: 0.571 local terms energy: -129.256490 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -23.656 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: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -333.833922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.833922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.833922 (E_RNA) where: Base-Base interactions energy: -202.898 where: short stacking energy: -94.481 Base-Backbone interact. energy: -0.105 local terms energy: -130.831024 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -13.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -205.525922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.525922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.525922 (E_RNA) where: Base-Base interactions energy: -81.824 where: short stacking energy: -76.726 Base-Backbone interact. energy: -0.244 local terms energy: -123.457981 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -9.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -684.075497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.075497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.075497 (E_RNA) where: Base-Base interactions energy: -456.418 where: short stacking energy: -207.106 Base-Backbone interact. energy: -2.158 local terms energy: -225.499717 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -30.493 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: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -661.315937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.315937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.315937 (E_RNA) where: Base-Base interactions energy: -443.702 where: short stacking energy: -204.012 Base-Backbone interact. energy: -0.255 local terms energy: -217.358917 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -61.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -640.870865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.870865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.870865 (E_RNA) where: Base-Base interactions energy: -447.297 where: short stacking energy: -203.916 Base-Backbone interact. energy: -0.588 local terms energy: -192.985619 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -62.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -573.590459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.590459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.590459 (E_RNA) where: Base-Base interactions energy: -379.975 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.503 local terms energy: -193.112621 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -489.924407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.924407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.924407 (E_RNA) where: Base-Base interactions energy: -331.479 where: short stacking energy: -134.422 Base-Backbone interact. energy: -1.984 local terms energy: -156.461853 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -504.167059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.167059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.167059 (E_RNA) where: Base-Base interactions energy: -335.102 where: short stacking energy: -154.928 Base-Backbone interact. energy: -1.228 local terms energy: -167.837096 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -42.679 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: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -455.523193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.523193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.523193 (E_RNA) where: Base-Base interactions energy: -287.764 where: short stacking energy: -128.733 Base-Backbone interact. energy: -1.949 local terms energy: -165.809932 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -273.336505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.336505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.336505 (E_RNA) where: Base-Base interactions energy: -164.739 where: short stacking energy: -76.079 Base-Backbone interact. energy: -0.195 local terms energy: -108.402317 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: 1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -337.204416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.204416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.204416 (E_RNA) where: Base-Base interactions energy: -199.380 where: short stacking energy: -96.159 Base-Backbone interact. energy: -0.658 local terms energy: -137.166561 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -13.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -181.754070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.754070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.754070 (E_RNA) where: Base-Base interactions energy: -58.955 where: short stacking energy: -57.338 Base-Backbone interact. energy: 0.509 local terms energy: -123.307125 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -1.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -689.544453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.544453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.544453 (E_RNA) where: Base-Base interactions energy: -469.643 where: short stacking energy: -200.924 Base-Backbone interact. energy: -1.545 local terms energy: -218.356077 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -67.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -662.817779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.817779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.817779 (E_RNA) where: Base-Base interactions energy: -449.229 where: short stacking energy: -217.171 Base-Backbone interact. energy: -0.080 local terms energy: -213.509311 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -61.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -640.857006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.857006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.857006 (E_RNA) where: Base-Base interactions energy: -435.754 where: short stacking energy: -199.948 Base-Backbone interact. energy: -0.630 local terms energy: -204.472808 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -59.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -581.053574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.053574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.053574 (E_RNA) where: Base-Base interactions energy: -403.532 where: short stacking energy: -161.090 Base-Backbone interact. energy: -1.134 local terms energy: -176.386884 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -472.662505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.662505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.662505 (E_RNA) where: Base-Base interactions energy: -312.446 where: short stacking energy: -141.231 Base-Backbone interact. energy: -0.986 local terms energy: -159.229730 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -515.644157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.644157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.644157 (E_RNA) where: Base-Base interactions energy: -335.790 where: short stacking energy: -153.812 Base-Backbone interact. energy: -1.675 local terms energy: -178.179209 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -29.379 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: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -416.376542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.376542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.376542 (E_RNA) where: Base-Base interactions energy: -269.000 where: short stacking energy: -118.877 Base-Backbone interact. energy: -0.887 local terms energy: -146.488616 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -298.760488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.760488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.760488 (E_RNA) where: Base-Base interactions energy: -168.316 where: short stacking energy: -85.961 Base-Backbone interact. energy: -0.590 local terms energy: -129.854582 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -6.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -359.184845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.184845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.184845 (E_RNA) where: Base-Base interactions energy: -253.860 where: short stacking energy: -103.722 Base-Backbone interact. energy: -0.468 local terms energy: -104.856704 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -14.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -184.850987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.850987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.850987 (E_RNA) where: Base-Base interactions energy: -62.728 where: short stacking energy: -53.037 Base-Backbone interact. energy: 1.714 local terms energy: -123.836662 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -18.977 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: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -683.107338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.107338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.107338 (E_RNA) where: Base-Base interactions energy: -454.402 where: short stacking energy: -215.885 Base-Backbone interact. energy: -1.036 local terms energy: -227.669991 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -64.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -681.761581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.761581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.761581 (E_RNA) where: Base-Base interactions energy: -471.281 where: short stacking energy: -212.574 Base-Backbone interact. energy: -1.801 local terms energy: -208.679871 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -68.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -642.691483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.691483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.691483 (E_RNA) where: Base-Base interactions energy: -440.016 where: short stacking energy: -199.053 Base-Backbone interact. energy: -0.076 local terms energy: -202.599458 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -63.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -581.656365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.656365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.656365 (E_RNA) where: Base-Base interactions energy: -388.769 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.098 local terms energy: -192.789070 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -46.844 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -521.698972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.698972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.698972 (E_RNA) where: Base-Base interactions energy: -341.045 where: short stacking energy: -161.509 Base-Backbone interact. energy: -1.987 local terms energy: -178.666927 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -431.803661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.803661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.803661 (E_RNA) where: Base-Base interactions energy: -269.100 where: short stacking energy: -114.245 Base-Backbone interact. energy: 0.774 local terms energy: -163.477830 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -16.799 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: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -412.836253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.836253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.836253 (E_RNA) where: Base-Base interactions energy: -256.923 where: short stacking energy: -113.163 Base-Backbone interact. energy: -2.028 local terms energy: -153.885719 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -317.080264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.080264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.080264 (E_RNA) where: Base-Base interactions energy: -189.979 where: short stacking energy: -79.954 Base-Backbone interact. energy: -1.427 local terms energy: -125.674261 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -17.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -356.339640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.339640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.339640 (E_RNA) where: Base-Base interactions energy: -219.279 where: short stacking energy: -97.838 Base-Backbone interact. energy: -1.501 local terms energy: -135.559223 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -9.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -168.429074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.429074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.429074 (E_RNA) where: Base-Base interactions energy: -70.055 where: short stacking energy: -59.481 Base-Backbone interact. energy: -1.410 local terms energy: -96.964384 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -2.472 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: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -682.145327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.145327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.145327 (E_RNA) where: Base-Base interactions energy: -457.235 where: short stacking energy: -212.562 Base-Backbone interact. energy: -0.358 local terms energy: -224.552530 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -62.980 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: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -664.823256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.823256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.823256 (E_RNA) where: Base-Base interactions energy: -446.403 where: short stacking energy: -218.631 Base-Backbone interact. energy: 0.198 local terms energy: -218.618606 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -63.852 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: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -684.655183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.655183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.655183 (E_RNA) where: Base-Base interactions energy: -463.449 where: short stacking energy: -195.039 Base-Backbone interact. energy: -0.576 local terms energy: -220.630229 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -62.546 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: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -584.561808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.561808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.561808 (E_RNA) where: Base-Base interactions energy: -392.443 where: short stacking energy: -175.033 Base-Backbone interact. energy: -1.663 local terms energy: -190.455735 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -518.472480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.472480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.472480 (E_RNA) where: Base-Base interactions energy: -323.665 where: short stacking energy: -142.108 Base-Backbone interact. energy: -0.214 local terms energy: -194.593550 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -31.388 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: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -432.782379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.782379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.782379 (E_RNA) where: Base-Base interactions energy: -273.926 where: short stacking energy: -105.322 Base-Backbone interact. energy: -0.724 local terms energy: -158.132572 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -446.206409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.206409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.206409 (E_RNA) where: Base-Base interactions energy: -304.024 where: short stacking energy: -121.793 Base-Backbone interact. energy: 2.481 local terms energy: -144.662598 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -21.316 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: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -371.950335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.950335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.950335 (E_RNA) where: Base-Base interactions energy: -232.475 where: short stacking energy: -120.551 Base-Backbone interact. energy: -0.441 local terms energy: -139.034792 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -14.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -312.303179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.303179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.303179 (E_RNA) where: Base-Base interactions energy: -194.134 where: short stacking energy: -96.583 Base-Backbone interact. energy: -0.333 local terms energy: -117.836321 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -9.877 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: 291 Temperature: 1.350000 Total energy: -173.160069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.160069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.160069 (E_RNA) where: Base-Base interactions energy: -62.008 where: short stacking energy: -52.656 Base-Backbone interact. energy: -1.049 local terms energy: -110.103269 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: 9.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -662.611295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.611295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.611295 (E_RNA) where: Base-Base interactions energy: -443.842 where: short stacking energy: -205.487 Base-Backbone interact. energy: -0.379 local terms energy: -218.389841 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -65.309 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: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -673.024735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.024735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.024735 (E_RNA) where: Base-Base interactions energy: -450.774 where: short stacking energy: -220.493 Base-Backbone interact. energy: 0.104 local terms energy: -222.354730 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -65.753 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: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -664.583549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.583549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.583549 (E_RNA) where: Base-Base interactions energy: -461.872 where: short stacking energy: -208.583 Base-Backbone interact. energy: -0.242 local terms energy: -202.470118 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -55.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -573.562702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.562702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.562702 (E_RNA) where: Base-Base interactions energy: -380.829 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.860 local terms energy: -191.873335 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -47.544 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: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -528.372286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.372286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.372286 (E_RNA) where: Base-Base interactions energy: -361.464 where: short stacking energy: -151.669 Base-Backbone interact. energy: 0.434 local terms energy: -167.341971 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -432.833446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.833446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.833446 (E_RNA) where: Base-Base interactions energy: -278.356 where: short stacking energy: -138.370 Base-Backbone interact. energy: -1.917 local terms energy: -152.561058 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -459.954043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.954043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.954043 (E_RNA) where: Base-Base interactions energy: -299.146 where: short stacking energy: -123.494 Base-Backbone interact. energy: -0.249 local terms energy: -160.559077 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -331.260521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.260521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.260521 (E_RNA) where: Base-Base interactions energy: -203.174 where: short stacking energy: -100.859 Base-Backbone interact. energy: -1.332 local terms energy: -126.753675 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -8.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -262.957258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.957258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.957258 (E_RNA) where: Base-Base interactions energy: -129.311 where: short stacking energy: -77.096 Base-Backbone interact. energy: -2.464 local terms energy: -131.181783 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -7.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -173.865075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.865075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.865075 (E_RNA) where: Base-Base interactions energy: -76.754 where: short stacking energy: -49.006 Base-Backbone interact. energy: -0.467 local terms energy: -96.643841 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: 11.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -668.139984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.139984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.139984 (E_RNA) where: Base-Base interactions energy: -462.429 where: short stacking energy: -211.439 Base-Backbone interact. energy: -0.399 local terms energy: -205.311471 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -60.727 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: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -673.551850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.551850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.551850 (E_RNA) where: Base-Base interactions energy: -456.070 where: short stacking energy: -210.220 Base-Backbone interact. energy: -1.165 local terms energy: -216.317072 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -67.572 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: 293 Temperature: 1.000000 Total energy: -641.540480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.540480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.540480 (E_RNA) where: Base-Base interactions energy: -435.599 where: short stacking energy: -187.670 Base-Backbone interact. energy: -0.877 local terms energy: -205.064475 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -55.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -581.283011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.283011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.283011 (E_RNA) where: Base-Base interactions energy: -392.399 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.289 local terms energy: -188.594722 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -528.983543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.983543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.983543 (E_RNA) where: Base-Base interactions energy: -343.679 where: short stacking energy: -139.255 Base-Backbone interact. energy: 0.858 local terms energy: -186.163049 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -484.624809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.624809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.624809 (E_RNA) where: Base-Base interactions energy: -309.267 where: short stacking energy: -144.159 Base-Backbone interact. energy: 1.169 local terms energy: -176.526219 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -415.443584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.443584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.443584 (E_RNA) where: Base-Base interactions energy: -260.617 where: short stacking energy: -137.776 Base-Backbone interact. energy: -1.322 local terms energy: -153.505358 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -31.451 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: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -314.240643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.240643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.240643 (E_RNA) where: Base-Base interactions energy: -186.710 where: short stacking energy: -78.234 Base-Backbone interact. energy: -1.001 local terms energy: -126.529608 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -6.706 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: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -257.557104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.557104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.557104 (E_RNA) where: Base-Base interactions energy: -144.044 where: short stacking energy: -72.079 Base-Backbone interact. energy: -1.996 local terms energy: -111.516915 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -6.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -192.168893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.168893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.168893 (E_RNA) where: Base-Base interactions energy: -72.327 where: short stacking energy: -67.369 Base-Backbone interact. energy: -0.016 local terms energy: -119.825569 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -1.503 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: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -695.577285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.577285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.577285 (E_RNA) where: Base-Base interactions energy: -478.213 where: short stacking energy: -218.523 Base-Backbone interact. energy: -1.442 local terms energy: -215.921558 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -70.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -652.217901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.217901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.217901 (E_RNA) where: Base-Base interactions energy: -447.213 where: short stacking energy: -201.909 Base-Backbone interact. energy: -0.662 local terms energy: -204.342862 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -23.483 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: 294 Temperature: 1.000000 Total energy: -649.042315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.042315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.042315 (E_RNA) where: Base-Base interactions energy: -446.563 where: short stacking energy: -194.511 Base-Backbone interact. energy: -1.199 local terms energy: -201.280256 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -63.901 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: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -564.650223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.650223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.650223 (E_RNA) where: Base-Base interactions energy: -375.486 where: short stacking energy: -157.977 Base-Backbone interact. energy: 1.116 local terms energy: -190.279825 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -43.045 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: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -524.249048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.249048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.249048 (E_RNA) where: Base-Base interactions energy: -342.490 where: short stacking energy: -146.565 Base-Backbone interact. energy: -0.946 local terms energy: -180.813264 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -474.789503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.789503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.789503 (E_RNA) where: Base-Base interactions energy: -314.545 where: short stacking energy: -128.562 Base-Backbone interact. energy: 0.759 local terms energy: -161.003359 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -431.207138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.207138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.207138 (E_RNA) where: Base-Base interactions energy: -263.454 where: short stacking energy: -129.186 Base-Backbone interact. energy: -0.192 local terms energy: -167.561356 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -353.770738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.770738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.770738 (E_RNA) where: Base-Base interactions energy: -214.914 where: short stacking energy: -109.762 Base-Backbone interact. energy: -0.822 local terms energy: -138.034946 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -21.292 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: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -269.673809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.673809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.673809 (E_RNA) where: Base-Base interactions energy: -132.775 where: short stacking energy: -87.024 Base-Backbone interact. energy: -0.487 local terms energy: -136.412326 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -12.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -177.247026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.247026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.247026 (E_RNA) where: Base-Base interactions energy: -64.881 where: short stacking energy: -54.636 Base-Backbone interact. energy: 1.168 local terms energy: -113.533795 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: 1.242 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: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -702.128487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.128487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.128487 (E_RNA) where: Base-Base interactions energy: -466.116 where: short stacking energy: -215.112 Base-Backbone interact. energy: -1.243 local terms energy: -234.769528 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -70.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -654.296149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.296149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.296149 (E_RNA) where: Base-Base interactions energy: -435.277 where: short stacking energy: -189.540 Base-Backbone interact. energy: -0.166 local terms energy: -218.852763 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -62.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -655.618847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.618847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.618847 (E_RNA) where: Base-Base interactions energy: -449.849 where: short stacking energy: -182.085 Base-Backbone interact. energy: -0.559 local terms energy: -205.210966 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -59.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -576.710722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.710722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.710722 (E_RNA) where: Base-Base interactions energy: -402.435 where: short stacking energy: -175.043 Base-Backbone interact. energy: -0.443 local terms energy: -173.833440 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -534.833311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.833311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.833311 (E_RNA) where: Base-Base interactions energy: -358.626 where: short stacking energy: -160.148 Base-Backbone interact. energy: 1.828 local terms energy: -178.035484 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -445.856137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.856137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.856137 (E_RNA) where: Base-Base interactions energy: -290.346 where: short stacking energy: -121.449 Base-Backbone interact. energy: -0.626 local terms energy: -154.884331 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -24.256 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: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -469.160606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.160606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.160606 (E_RNA) where: Base-Base interactions energy: -320.738 where: short stacking energy: -123.758 Base-Backbone interact. energy: 0.230 local terms energy: -148.652657 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -28.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -359.813158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.813158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.813158 (E_RNA) where: Base-Base interactions energy: -221.245 where: short stacking energy: -109.841 Base-Backbone interact. energy: 0.378 local terms energy: -138.945764 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -19.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -260.890025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.890025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.890025 (E_RNA) where: Base-Base interactions energy: -129.818 where: short stacking energy: -72.176 Base-Backbone interact. energy: -0.309 local terms energy: -130.763515 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -8.074 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: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -251.078738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.078738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.078738 (E_RNA) where: Base-Base interactions energy: -137.059 where: short stacking energy: -73.218 Base-Backbone interact. energy: -0.739 local terms energy: -113.280566 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -9.815 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: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -648.204729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.204729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.204729 (E_RNA) where: Base-Base interactions energy: -419.289 where: short stacking energy: -206.359 Base-Backbone interact. energy: -0.402 local terms energy: -228.514070 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -63.002 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: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -683.347177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.347177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.347177 (E_RNA) where: Base-Base interactions energy: -464.940 where: short stacking energy: -219.174 Base-Backbone interact. energy: -0.565 local terms energy: -217.842378 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -67.146 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: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -645.418526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.418526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.418526 (E_RNA) where: Base-Base interactions energy: -446.010 where: short stacking energy: -187.675 Base-Backbone interact. energy: -1.116 local terms energy: -198.292516 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -55.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -559.128287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.128287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.128287 (E_RNA) where: Base-Base interactions energy: -367.351 where: short stacking energy: -163.504 Base-Backbone interact. energy: 0.889 local terms energy: -192.666894 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -541.723639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.723639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.723639 (E_RNA) where: Base-Base interactions energy: -377.627 where: short stacking energy: -155.628 Base-Backbone interact. energy: -0.371 local terms energy: -163.725182 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -445.038355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.038355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.038355 (E_RNA) where: Base-Base interactions energy: -277.685 where: short stacking energy: -140.058 Base-Backbone interact. energy: -1.279 local terms energy: -166.073867 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -31.801 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: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -467.354502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.354502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.354502 (E_RNA) where: Base-Base interactions energy: -320.941 where: short stacking energy: -134.585 Base-Backbone interact. energy: 2.021 local terms energy: -148.434564 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -28.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -346.559742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.559742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.559742 (E_RNA) where: Base-Base interactions energy: -216.580 where: short stacking energy: -108.822 Base-Backbone interact. energy: 0.092 local terms energy: -130.071796 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -17.236 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: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -262.571335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.571335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.571335 (E_RNA) where: Base-Base interactions energy: -142.570 where: short stacking energy: -68.658 Base-Backbone interact. energy: 0.134 local terms energy: -120.135406 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -177.223499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.223499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.223499 (E_RNA) where: Base-Base interactions energy: -81.729 where: short stacking energy: -66.532 Base-Backbone interact. energy: 10.588 local terms energy: -106.082069 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -2.309 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: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -654.625458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.625458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.625458 (E_RNA) where: Base-Base interactions energy: -444.368 where: short stacking energy: -206.620 Base-Backbone interact. energy: -0.903 local terms energy: -209.355185 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -58.371 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: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -665.457772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.457772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.457772 (E_RNA) where: Base-Base interactions energy: -458.362 where: short stacking energy: -195.889 Base-Backbone interact. energy: -0.092 local terms energy: -207.004290 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -65.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -647.162330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.162330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.162330 (E_RNA) where: Base-Base interactions energy: -449.231 where: short stacking energy: -185.626 Base-Backbone interact. energy: -0.628 local terms energy: -197.303577 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -57.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -572.992254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.992254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.992254 (E_RNA) where: Base-Base interactions energy: -386.851 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.752 local terms energy: -185.388442 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -554.058587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.058587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.058587 (E_RNA) where: Base-Base interactions energy: -372.287 where: short stacking energy: -156.768 Base-Backbone interact. energy: -1.125 local terms energy: -180.646603 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -500.862349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.862349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.862349 (E_RNA) where: Base-Base interactions energy: -346.036 where: short stacking energy: -141.382 Base-Backbone interact. energy: 1.977 local terms energy: -156.803085 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -420.069542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.069542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.069542 (E_RNA) where: Base-Base interactions energy: -268.952 where: short stacking energy: -119.303 Base-Backbone interact. energy: -0.441 local terms energy: -150.676312 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -338.576839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.576839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.576839 (E_RNA) where: Base-Base interactions energy: -192.632 where: short stacking energy: -95.926 Base-Backbone interact. energy: -0.665 local terms energy: -145.279992 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -269.621644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.621644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.621644 (E_RNA) where: Base-Base interactions energy: -149.879 where: short stacking energy: -65.460 Base-Backbone interact. energy: -0.636 local terms energy: -119.105960 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -16.887 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: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -182.715887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.715887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.715887 (E_RNA) where: Base-Base interactions energy: -72.497 where: short stacking energy: -58.006 Base-Backbone interact. energy: 4.791 local terms energy: -115.009624 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: 4.221 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: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -689.066648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.066648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.066648 (E_RNA) where: Base-Base interactions energy: -476.107 where: short stacking energy: -213.309 Base-Backbone interact. energy: -1.614 local terms energy: -211.345891 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -66.561 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: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -659.133036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.133036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.133036 (E_RNA) where: Base-Base interactions energy: -445.845 where: short stacking energy: -210.276 Base-Backbone interact. energy: -0.114 local terms energy: -213.174011 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -57.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -653.260309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.260309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.260309 (E_RNA) where: Base-Base interactions energy: -451.308 where: short stacking energy: -194.069 Base-Backbone interact. energy: -0.584 local terms energy: -201.368481 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -58.305 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: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -568.784728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.784728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.784728 (E_RNA) where: Base-Base interactions energy: -369.094 where: short stacking energy: -161.156 Base-Backbone interact. energy: 1.701 local terms energy: -201.391760 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -48.528 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: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -540.720246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.720246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.720246 (E_RNA) where: Base-Base interactions energy: -362.545 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.812 local terms energy: -177.363950 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -41.791 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: 298 Temperature: 1.150000 Total energy: -505.936499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.936499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.936499 (E_RNA) where: Base-Base interactions energy: -331.176 where: short stacking energy: -141.236 Base-Backbone interact. energy: 2.223 local terms energy: -176.983543 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -414.284500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.284500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.284500 (E_RNA) where: Base-Base interactions energy: -255.352 where: short stacking energy: -124.470 Base-Backbone interact. energy: 1.733 local terms energy: -160.665243 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -303.920253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.920253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.920253 (E_RNA) where: Base-Base interactions energy: -179.214 where: short stacking energy: -93.027 Base-Backbone interact. energy: 0.299 local terms energy: -125.004833 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -15.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -255.243541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.243541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.243541 (E_RNA) where: Base-Base interactions energy: -134.805 where: short stacking energy: -78.865 Base-Backbone interact. energy: -0.573 local terms energy: -119.865882 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -22.639 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: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -191.880003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.880003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.880003 (E_RNA) where: Base-Base interactions energy: -82.064 where: short stacking energy: -69.574 Base-Backbone interact. energy: 0.036 local terms energy: -109.852603 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -683.777578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.777578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.777578 (E_RNA) where: Base-Base interactions energy: -458.504 where: short stacking energy: -216.310 Base-Backbone interact. energy: -1.907 local terms energy: -223.367215 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -68.129 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: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -677.079386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.079386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.079386 (E_RNA) where: Base-Base interactions energy: -465.068 where: short stacking energy: -200.133 Base-Backbone interact. energy: -0.654 local terms energy: -211.356557 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -68.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -637.476528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.476528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.476528 (E_RNA) where: Base-Base interactions energy: -432.155 where: short stacking energy: -213.858 Base-Backbone interact. energy: 0.062 local terms energy: -205.383882 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -65.677 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: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -556.791015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.791015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.791015 (E_RNA) where: Base-Base interactions energy: -365.476 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.643 local terms energy: -190.672472 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -567.403523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.403523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.403523 (E_RNA) where: Base-Base interactions energy: -388.999 where: short stacking energy: -152.766 Base-Backbone interact. energy: -0.197 local terms energy: -178.207951 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -485.504068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.504068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.504068 (E_RNA) where: Base-Base interactions energy: -322.314 where: short stacking energy: -131.947 Base-Backbone interact. energy: -1.547 local terms energy: -161.642805 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -26.916 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: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -436.176656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.176656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.176656 (E_RNA) where: Base-Base interactions energy: -281.024 where: short stacking energy: -132.060 Base-Backbone interact. energy: -0.497 local terms energy: -154.656414 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -27.611 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: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -296.249143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.249143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.249143 (E_RNA) where: Base-Base interactions energy: -167.775 where: short stacking energy: -79.350 Base-Backbone interact. energy: 0.798 local terms energy: -129.272969 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -3.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -205.137731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.137731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.137731 (E_RNA) where: Base-Base interactions energy: -100.623 where: short stacking energy: -56.955 Base-Backbone interact. energy: 0.677 local terms energy: -105.191289 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: 2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -172.712375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.712375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.712375 (E_RNA) where: Base-Base interactions energy: -63.403 where: short stacking energy: -59.753 Base-Backbone interact. energy: -0.347 local terms energy: -108.962631 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -4.469 tors. eta vs tors. theta energy: -2.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -685.637714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.637714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.637714 (E_RNA) where: Base-Base interactions energy: -465.910 where: short stacking energy: -195.428 Base-Backbone interact. energy: 1.689 local terms energy: -221.416471 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -64.507 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: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -683.718834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.718834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.718834 (E_RNA) where: Base-Base interactions energy: -456.234 where: short stacking energy: -213.208 Base-Backbone interact. energy: -2.113 local terms energy: -225.371638 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -67.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -644.384693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.384693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.384693 (E_RNA) where: Base-Base interactions energy: -444.771 where: short stacking energy: -210.956 Base-Backbone interact. energy: -0.101 local terms energy: -199.512400 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -59.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -552.213597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.213597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.213597 (E_RNA) where: Base-Base interactions energy: -356.368 where: short stacking energy: -158.929 Base-Backbone interact. energy: 0.757 local terms energy: -196.603426 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -533.450873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.450873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.450873 (E_RNA) where: Base-Base interactions energy: -375.156 where: short stacking energy: -149.654 Base-Backbone interact. energy: -0.292 local terms energy: -158.003673 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -475.314342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.314342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.314342 (E_RNA) where: Base-Base interactions energy: -320.652 where: short stacking energy: -135.869 Base-Backbone interact. energy: -0.331 local terms energy: -154.331665 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -29.650 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: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -405.468912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.468912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.468912 (E_RNA) where: Base-Base interactions energy: -245.080 where: short stacking energy: -111.542 Base-Backbone interact. energy: 0.310 local terms energy: -160.699064 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -300.765573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.765573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.765573 (E_RNA) where: Base-Base interactions energy: -161.005 where: short stacking energy: -77.016 Base-Backbone interact. energy: 0.863 local terms energy: -140.624079 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -196.832256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.832256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.832256 (E_RNA) where: Base-Base interactions energy: -69.984 where: short stacking energy: -63.286 Base-Backbone interact. energy: -1.171 local terms energy: -125.677183 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -25.721 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: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -170.386628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.386628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.386628 (E_RNA) where: Base-Base interactions energy: -60.778 where: short stacking energy: -57.545 Base-Backbone interact. energy: -0.444 local terms energy: -109.164102 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -6.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -693.926058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.926058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.926058 (E_RNA) where: Base-Base interactions energy: -477.009 where: short stacking energy: -207.432 Base-Backbone interact. energy: -0.957 local terms energy: -215.959925 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -62.217 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: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -640.602239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.602239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.602239 (E_RNA) where: Base-Base interactions energy: -423.594 where: short stacking energy: -209.615 Base-Backbone interact. energy: -1.478 local terms energy: -215.530792 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -63.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -664.940048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.940048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.940048 (E_RNA) where: Base-Base interactions energy: -455.810 where: short stacking energy: -195.308 Base-Backbone interact. energy: -1.233 local terms energy: -207.898008 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -64.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -602.285586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.285586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.285586 (E_RNA) where: Base-Base interactions energy: -423.224 where: short stacking energy: -155.765 Base-Backbone interact. energy: 0.097 local terms energy: -179.158034 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -525.957960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.957960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.957960 (E_RNA) where: Base-Base interactions energy: -354.002 where: short stacking energy: -165.361 Base-Backbone interact. energy: -1.469 local terms energy: -170.486716 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -479.053227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.053227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.053227 (E_RNA) where: Base-Base interactions energy: -333.938 where: short stacking energy: -136.305 Base-Backbone interact. energy: 1.744 local terms energy: -146.858660 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -404.690570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.690570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.690570 (E_RNA) where: Base-Base interactions energy: -265.992 where: short stacking energy: -125.828 Base-Backbone interact. energy: 1.102 local terms energy: -139.800626 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -28.651 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: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -310.079104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.079104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.079104 (E_RNA) where: Base-Base interactions energy: -172.037 where: short stacking energy: -87.774 Base-Backbone interact. energy: 1.631 local terms energy: -139.672710 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -207.202135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.202135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.202135 (E_RNA) where: Base-Base interactions energy: -95.004 where: short stacking energy: -58.346 Base-Backbone interact. energy: -0.623 local terms energy: -111.574901 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: 8.441 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: 301 Temperature: 1.350000 Total energy: -182.535657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.535657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.535657 (E_RNA) where: Base-Base interactions energy: -48.146 where: short stacking energy: -46.161 Base-Backbone interact. energy: 0.048 local terms energy: -134.437247 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -689.610493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.610493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.610493 (E_RNA) where: Base-Base interactions energy: -473.917 where: short stacking energy: -198.712 Base-Backbone interact. energy: -1.401 local terms energy: -214.292903 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -64.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -647.572000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.572000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.572000 (E_RNA) where: Base-Base interactions energy: -432.492 where: short stacking energy: -203.365 Base-Backbone interact. energy: -0.015 local terms energy: -215.065632 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -31.347 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: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -671.431235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.431235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.431235 (E_RNA) where: Base-Base interactions energy: -459.732 where: short stacking energy: -202.074 Base-Backbone interact. energy: 0.286 local terms energy: -211.984593 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -64.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -597.527299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.527299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.527299 (E_RNA) where: Base-Base interactions energy: -419.227 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.766 local terms energy: -177.533547 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -48.390 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: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -536.146694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.146694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.146694 (E_RNA) where: Base-Base interactions energy: -345.500 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.343 local terms energy: -190.303786 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -51.291 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: 302 Temperature: 1.150000 Total energy: -513.508270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.508270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.508270 (E_RNA) where: Base-Base interactions energy: -356.551 where: short stacking energy: -153.436 Base-Backbone interact. energy: -2.491 local terms energy: -154.466158 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -31.762 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: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -411.804402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.804402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.804402 (E_RNA) where: Base-Base interactions energy: -267.278 where: short stacking energy: -124.998 Base-Backbone interact. energy: -0.623 local terms energy: -143.903253 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -297.236371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.236371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.236371 (E_RNA) where: Base-Base interactions energy: -156.682 where: short stacking energy: -87.961 Base-Backbone interact. energy: -0.275 local terms energy: -140.279386 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -225.433256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.433256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.433256 (E_RNA) where: Base-Base interactions energy: -100.495 where: short stacking energy: -62.584 Base-Backbone interact. energy: -0.232 local terms energy: -124.706345 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -3.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -170.381536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.381536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.381536 (E_RNA) where: Base-Base interactions energy: -68.400 where: short stacking energy: -45.025 Base-Backbone interact. energy: -0.262 local terms energy: -101.719605 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: 1.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -683.284050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.284050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.284050 (E_RNA) where: Base-Base interactions energy: -475.285 where: short stacking energy: -199.598 Base-Backbone interact. energy: 0.266 local terms energy: -208.265226 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -58.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -683.757588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.757588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.757588 (E_RNA) where: Base-Base interactions energy: -463.070 where: short stacking energy: -218.318 Base-Backbone interact. energy: -0.943 local terms energy: -219.744145 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -67.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -640.382489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.382489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.382489 (E_RNA) where: Base-Base interactions energy: -424.486 where: short stacking energy: -200.329 Base-Backbone interact. energy: -0.038 local terms energy: -215.857885 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -65.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -544.838872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.838872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.838872 (E_RNA) where: Base-Base interactions energy: -367.321 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.334 local terms energy: -177.183643 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -554.348604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.348604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.348604 (E_RNA) where: Base-Base interactions energy: -375.996 where: short stacking energy: -154.896 Base-Backbone interact. energy: -1.569 local terms energy: -176.783083 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -20.608 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: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -521.791586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.791586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.791586 (E_RNA) where: Base-Base interactions energy: -352.032 where: short stacking energy: -148.051 Base-Backbone interact. energy: -1.368 local terms energy: -168.391385 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -32.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -428.605713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.605713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.605713 (E_RNA) where: Base-Base interactions energy: -287.995 where: short stacking energy: -120.543 Base-Backbone interact. energy: -1.604 local terms energy: -139.006057 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -324.043320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.043320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.043320 (E_RNA) where: Base-Base interactions energy: -176.726 where: short stacking energy: -96.518 Base-Backbone interact. energy: 1.110 local terms energy: -148.427462 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -186.482222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.482222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.482222 (E_RNA) where: Base-Base interactions energy: -60.565 where: short stacking energy: -48.048 Base-Backbone interact. energy: -0.847 local terms energy: -125.070743 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: 5.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -177.140327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.140327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.140327 (E_RNA) where: Base-Base interactions energy: -64.091 where: short stacking energy: -46.258 Base-Backbone interact. energy: -1.071 local terms energy: -111.977958 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: 0.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -688.082538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.082538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.082538 (E_RNA) where: Base-Base interactions energy: -461.656 where: short stacking energy: -196.169 Base-Backbone interact. energy: -0.824 local terms energy: -225.601753 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -33.603 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: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -674.271238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.271238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.271238 (E_RNA) where: Base-Base interactions energy: -458.134 where: short stacking energy: -212.486 Base-Backbone interact. energy: -0.369 local terms energy: -215.767864 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -65.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -638.756279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.756279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.756279 (E_RNA) where: Base-Base interactions energy: -436.018 where: short stacking energy: -207.322 Base-Backbone interact. energy: -0.420 local terms energy: -202.318490 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -59.746 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: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -543.962220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.962220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.962220 (E_RNA) where: Base-Base interactions energy: -356.964 where: short stacking energy: -150.351 Base-Backbone interact. energy: -1.241 local terms energy: -185.758044 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -47.913 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: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -508.854195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.854195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.854195 (E_RNA) where: Base-Base interactions energy: -351.625 where: short stacking energy: -139.303 Base-Backbone interact. energy: 1.608 local terms energy: -158.836708 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -32.875 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: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -535.487277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.487277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.487277 (E_RNA) where: Base-Base interactions energy: -357.913 where: short stacking energy: -150.794 Base-Backbone interact. energy: -0.716 local terms energy: -176.858274 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -422.964598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.964598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.964598 (E_RNA) where: Base-Base interactions energy: -279.054 where: short stacking energy: -115.291 Base-Backbone interact. energy: -0.307 local terms energy: -143.603629 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -298.365966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.365966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.365966 (E_RNA) where: Base-Base interactions energy: -167.796 where: short stacking energy: -94.176 Base-Backbone interact. energy: -0.457 local terms energy: -130.113715 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -13.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -256.951484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.951484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.951484 (E_RNA) where: Base-Base interactions energy: -151.511 where: short stacking energy: -72.949 Base-Backbone interact. energy: -0.614 local terms energy: -104.826105 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -179.382465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.382465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.382465 (E_RNA) where: Base-Base interactions energy: -73.664 where: short stacking energy: -57.893 Base-Backbone interact. energy: 0.429 local terms energy: -106.147348 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: 1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -688.004980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.004980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.004980 (E_RNA) where: Base-Base interactions energy: -469.875 where: short stacking energy: -192.498 Base-Backbone interact. energy: -0.135 local terms energy: -217.994495 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -64.071 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: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -681.646764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.646764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.646764 (E_RNA) where: Base-Base interactions energy: -467.953 where: short stacking energy: -218.359 Base-Backbone interact. energy: -1.295 local terms energy: -212.398924 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -67.176 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: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -634.601483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.601483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.601483 (E_RNA) where: Base-Base interactions energy: -421.659 where: short stacking energy: -201.451 Base-Backbone interact. energy: -0.392 local terms energy: -212.549919 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -65.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -551.279001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.279001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.279001 (E_RNA) where: Base-Base interactions energy: -360.898 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.402 local terms energy: -189.979063 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -44.540 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: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -528.606594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.606594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.606594 (E_RNA) where: Base-Base interactions energy: -350.830 where: short stacking energy: -139.682 Base-Backbone interact. energy: -2.370 local terms energy: -175.406580 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -521.757482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.757482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.757482 (E_RNA) where: Base-Base interactions energy: -344.490 where: short stacking energy: -155.156 Base-Backbone interact. energy: 0.540 local terms energy: -177.807145 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -404.689930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.689930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.689930 (E_RNA) where: Base-Base interactions energy: -257.822 where: short stacking energy: -100.983 Base-Backbone interact. energy: 1.940 local terms energy: -148.807888 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -315.843003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.843003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.843003 (E_RNA) where: Base-Base interactions energy: -160.561 where: short stacking energy: -99.066 Base-Backbone interact. energy: -1.270 local terms energy: -154.011671 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -21.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -242.606715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.606715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.606715 (E_RNA) where: Base-Base interactions energy: -123.134 where: short stacking energy: -55.946 Base-Backbone interact. energy: -2.377 local terms energy: -117.095419 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: 0.867 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: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -171.684787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.684787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.684787 (E_RNA) where: Base-Base interactions energy: -62.757 where: short stacking energy: -44.295 Base-Backbone interact. energy: 0.660 local terms energy: -109.587241 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: 7.635 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: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -688.539744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.539744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.539744 (E_RNA) where: Base-Base interactions energy: -450.715 where: short stacking energy: -209.755 Base-Backbone interact. energy: -1.963 local terms energy: -235.862147 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -68.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -678.580393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.580393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.580393 (E_RNA) where: Base-Base interactions energy: -458.262 where: short stacking energy: -193.680 Base-Backbone interact. energy: -1.193 local terms energy: -219.125440 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -59.203 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: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -612.437368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.437368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.437368 (E_RNA) where: Base-Base interactions energy: -402.123 where: short stacking energy: -190.619 Base-Backbone interact. energy: -0.261 local terms energy: -210.053964 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -32.377 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: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -548.845484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.845484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.845484 (E_RNA) where: Base-Base interactions energy: -372.963 where: short stacking energy: -169.020 Base-Backbone interact. energy: 0.723 local terms energy: -176.604925 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -44.854 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: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -535.878138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.878138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.878138 (E_RNA) where: Base-Base interactions energy: -362.423 where: short stacking energy: -147.627 Base-Backbone interact. energy: -1.917 local terms energy: -171.538695 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -33.100 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: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -512.652517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.652517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.652517 (E_RNA) where: Base-Base interactions energy: -339.077 where: short stacking energy: -138.729 Base-Backbone interact. energy: 0.596 local terms energy: -174.170968 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -39.829 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: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -408.382135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.382135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.382135 (E_RNA) where: Base-Base interactions energy: -247.261 where: short stacking energy: -120.899 Base-Backbone interact. energy: -1.188 local terms energy: -159.933007 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -24.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -296.632538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.632538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.632538 (E_RNA) where: Base-Base interactions energy: -159.909 where: short stacking energy: -105.996 Base-Backbone interact. energy: 0.104 local terms energy: -136.827413 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -18.054 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: 306 Temperature: 1.300000 Total energy: -206.216635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.216635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.216635 (E_RNA) where: Base-Base interactions energy: -77.867 where: short stacking energy: -71.266 Base-Backbone interact. energy: 0.753 local terms energy: -129.103299 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -0.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -184.770443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.770443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.770443 (E_RNA) where: Base-Base interactions energy: -71.596 where: short stacking energy: -59.019 Base-Backbone interact. energy: -0.832 local terms energy: -112.342291 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -3.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -704.910219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.910219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.910219 (E_RNA) where: Base-Base interactions energy: -474.076 where: short stacking energy: -214.675 Base-Backbone interact. energy: -1.628 local terms energy: -229.206347 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -71.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -682.205735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.205735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.205735 (E_RNA) where: Base-Base interactions energy: -459.241 where: short stacking energy: -186.443 Base-Backbone interact. energy: -0.779 local terms energy: -222.184954 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -62.639 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: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -623.684086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.684086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.684086 (E_RNA) where: Base-Base interactions energy: -416.102 where: short stacking energy: -202.627 Base-Backbone interact. energy: -0.037 local terms energy: -207.544425 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -61.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -555.128450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.128450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.128450 (E_RNA) where: Base-Base interactions energy: -372.093 where: short stacking energy: -154.277 Base-Backbone interact. energy: -0.104 local terms energy: -182.931714 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -527.878993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.878993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.878993 (E_RNA) where: Base-Base interactions energy: -351.362 where: short stacking energy: -147.646 Base-Backbone interact. energy: 0.355 local terms energy: -176.872560 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -495.399131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.399131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.399131 (E_RNA) where: Base-Base interactions energy: -347.250 where: short stacking energy: -139.361 Base-Backbone interact. energy: -0.945 local terms energy: -147.204035 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -25.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -402.465950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.465950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.465950 (E_RNA) where: Base-Base interactions energy: -246.143 where: short stacking energy: -114.081 Base-Backbone interact. energy: -0.378 local terms energy: -155.945594 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -16.961 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: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -294.257911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.257911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.257911 (E_RNA) where: Base-Base interactions energy: -159.466 where: short stacking energy: -100.607 Base-Backbone interact. energy: 0.945 local terms energy: -135.736891 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -16.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -207.766040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.766040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.766040 (E_RNA) where: Base-Base interactions energy: -65.011 where: short stacking energy: -55.927 Base-Backbone interact. energy: 0.428 local terms energy: -143.182478 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -7.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -175.893629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.893629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.893629 (E_RNA) where: Base-Base interactions energy: -61.929 where: short stacking energy: -60.896 Base-Backbone interact. energy: 2.457 local terms energy: -116.421803 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -684.909729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.909729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.909729 (E_RNA) where: Base-Base interactions energy: -483.169 where: short stacking energy: -208.622 Base-Backbone interact. energy: -1.314 local terms energy: -200.426165 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -61.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -686.242591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.242591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.242591 (E_RNA) where: Base-Base interactions energy: -461.520 where: short stacking energy: -207.897 Base-Backbone interact. energy: -0.998 local terms energy: -223.725476 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -67.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -626.164745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.164745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.164745 (E_RNA) where: Base-Base interactions energy: -420.703 where: short stacking energy: -187.216 Base-Backbone interact. energy: -0.339 local terms energy: -205.122907 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -61.455 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: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -559.275911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.275911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.275911 (E_RNA) where: Base-Base interactions energy: -370.300 where: short stacking energy: -156.565 Base-Backbone interact. energy: 0.259 local terms energy: -189.234532 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -534.332872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.332872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.332872 (E_RNA) where: Base-Base interactions energy: -355.630 where: short stacking energy: -142.995 Base-Backbone interact. energy: -0.570 local terms energy: -178.132842 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -545.460292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.460292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.460292 (E_RNA) where: Base-Base interactions energy: -386.497 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.357 local terms energy: -158.606697 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -406.328618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.328618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.328618 (E_RNA) where: Base-Base interactions energy: -260.912 where: short stacking energy: -109.290 Base-Backbone interact. energy: -2.472 local terms energy: -142.945158 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -289.355943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.355943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.355943 (E_RNA) where: Base-Base interactions energy: -157.004 where: short stacking energy: -93.385 Base-Backbone interact. energy: 0.737 local terms energy: -133.089011 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -199.763778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.763778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.763778 (E_RNA) where: Base-Base interactions energy: -90.754 where: short stacking energy: -72.678 Base-Backbone interact. energy: -0.585 local terms energy: -108.424529 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -9.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -193.334611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.334611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.334611 (E_RNA) where: Base-Base interactions energy: -79.353 where: short stacking energy: -50.838 Base-Backbone interact. energy: -0.651 local terms energy: -113.330159 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: 0.328 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: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -689.571117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.571117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.571117 (E_RNA) where: Base-Base interactions energy: -467.342 where: short stacking energy: -214.429 Base-Backbone interact. energy: -0.163 local terms energy: -222.066102 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -65.929 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: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -677.510850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.510850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.510850 (E_RNA) where: Base-Base interactions energy: -462.668 where: short stacking energy: -220.855 Base-Backbone interact. energy: -0.885 local terms energy: -213.957832 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -66.245 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: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -628.727215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.727215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.727215 (E_RNA) where: Base-Base interactions energy: -422.773 where: short stacking energy: -184.044 Base-Backbone interact. energy: -0.327 local terms energy: -205.626989 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -29.819 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: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -552.894134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.894134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.894134 (E_RNA) where: Base-Base interactions energy: -374.160 where: short stacking energy: -165.341 Base-Backbone interact. energy: -1.083 local terms energy: -177.651264 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -501.006890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.006890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.006890 (E_RNA) where: Base-Base interactions energy: -339.333 where: short stacking energy: -142.416 Base-Backbone interact. energy: -0.411 local terms energy: -161.262862 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -515.752342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.752342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.752342 (E_RNA) where: Base-Base interactions energy: -350.360 where: short stacking energy: -150.012 Base-Backbone interact. energy: 2.841 local terms energy: -168.233500 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -16.455 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: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -415.765339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.765339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.765339 (E_RNA) where: Base-Base interactions energy: -258.207 where: short stacking energy: -105.393 Base-Backbone interact. energy: -0.716 local terms energy: -156.842058 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -25.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -325.759755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.759755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.759755 (E_RNA) where: Base-Base interactions energy: -189.278 where: short stacking energy: -107.037 Base-Backbone interact. energy: 1.325 local terms energy: -137.806397 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -19.056 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: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -199.413880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.413880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.413880 (E_RNA) where: Base-Base interactions energy: -67.092 where: short stacking energy: -66.031 Base-Backbone interact. energy: -0.474 local terms energy: -131.848342 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -1.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -170.274719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.274719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.274719 (E_RNA) where: Base-Base interactions energy: -49.808 where: short stacking energy: -43.716 Base-Backbone interact. energy: 2.647 local terms energy: -123.112917 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: 0.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -694.520747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.520747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.520747 (E_RNA) where: Base-Base interactions energy: -474.714 where: short stacking energy: -212.477 Base-Backbone interact. energy: -3.047 local terms energy: -216.759623 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -66.169 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: 310 Temperature: 0.950000 Total energy: -686.328556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.328556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.328556 (E_RNA) where: Base-Base interactions energy: -471.790 where: short stacking energy: -214.701 Base-Backbone interact. energy: -1.660 local terms energy: -212.878295 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -65.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -621.386612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.386612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.386612 (E_RNA) where: Base-Base interactions energy: -423.730 where: short stacking energy: -190.622 Base-Backbone interact. energy: -0.352 local terms energy: -197.304359 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -26.909 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: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -565.852063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.852063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.852063 (E_RNA) where: Base-Base interactions energy: -389.236 where: short stacking energy: -165.080 Base-Backbone interact. energy: -1.371 local terms energy: -175.245144 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -38.652 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: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -523.403258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.403258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.403258 (E_RNA) where: Base-Base interactions energy: -354.594 where: short stacking energy: -145.799 Base-Backbone interact. energy: 0.041 local terms energy: -168.849426 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -486.126033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.126033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.126033 (E_RNA) where: Base-Base interactions energy: -327.902 where: short stacking energy: -140.358 Base-Backbone interact. energy: -0.652 local terms energy: -157.572530 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -31.263 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: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -427.848277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.848277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.848277 (E_RNA) where: Base-Base interactions energy: -267.422 where: short stacking energy: -115.096 Base-Backbone interact. energy: -0.546 local terms energy: -159.879843 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -28.545 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: 310 Temperature: 1.250000 Total energy: -352.352435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.352435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.352435 (E_RNA) where: Base-Base interactions energy: -213.448 where: short stacking energy: -124.394 Base-Backbone interact. energy: -0.337 local terms energy: -138.566853 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -312.374592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.374592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.374592 (E_RNA) where: Base-Base interactions energy: -163.807 where: short stacking energy: -83.722 Base-Backbone interact. energy: -0.089 local terms energy: -148.478947 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -177.458933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.458933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.458933 (E_RNA) where: Base-Base interactions energy: -55.454 where: short stacking energy: -55.464 Base-Backbone interact. energy: -0.355 local terms energy: -121.650071 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -26.557 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: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -686.401435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.401435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.401435 (E_RNA) where: Base-Base interactions energy: -464.807 where: short stacking energy: -215.286 Base-Backbone interact. energy: -1.842 local terms energy: -219.752395 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -68.313 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: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -681.472289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.472289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.472289 (E_RNA) where: Base-Base interactions energy: -474.903 where: short stacking energy: -219.296 Base-Backbone interact. energy: -0.590 local terms energy: -205.979069 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -64.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -633.652415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.652415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.652415 (E_RNA) where: Base-Base interactions energy: -425.827 where: short stacking energy: -211.088 Base-Backbone interact. energy: -0.522 local terms energy: -207.303128 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -28.037 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: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -551.472287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.472287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.472287 (E_RNA) where: Base-Base interactions energy: -357.625 where: short stacking energy: -152.394 Base-Backbone interact. energy: -1.108 local terms energy: -192.739042 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -527.988351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.988351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.988351 (E_RNA) where: Base-Base interactions energy: -354.647 where: short stacking energy: -155.860 Base-Backbone interact. energy: -0.225 local terms energy: -173.117209 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -512.359792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.359792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.359792 (E_RNA) where: Base-Base interactions energy: -356.801 where: short stacking energy: -141.757 Base-Backbone interact. energy: -0.122 local terms energy: -155.436369 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -28.364 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: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -450.212251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.212251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.212251 (E_RNA) where: Base-Base interactions energy: -283.733 where: short stacking energy: -144.381 Base-Backbone interact. energy: -1.031 local terms energy: -165.448516 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -349.736511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.736511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.736511 (E_RNA) where: Base-Base interactions energy: -196.867 where: short stacking energy: -107.000 Base-Backbone interact. energy: -0.374 local terms energy: -152.495301 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -24.480 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: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -293.992462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.992462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.992462 (E_RNA) where: Base-Base interactions energy: -168.947 where: short stacking energy: -96.689 Base-Backbone interact. energy: -0.935 local terms energy: -124.110861 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -15.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -180.835115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.835115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.835115 (E_RNA) where: Base-Base interactions energy: -61.994 where: short stacking energy: -28.609 Base-Backbone interact. energy: 1.026 local terms energy: -119.867606 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: 1.077 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: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -679.539109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.539109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.539109 (E_RNA) where: Base-Base interactions energy: -451.299 where: short stacking energy: -215.921 Base-Backbone interact. energy: 0.202 local terms energy: -228.442223 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -66.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -689.215380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.215380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.215380 (E_RNA) where: Base-Base interactions energy: -478.266 where: short stacking energy: -217.793 Base-Backbone interact. energy: -1.620 local terms energy: -209.328994 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -26.906 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: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -633.431603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.431603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.431603 (E_RNA) where: Base-Base interactions energy: -428.204 where: short stacking energy: -173.601 Base-Backbone interact. energy: 0.148 local terms energy: -205.375774 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -58.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -536.284747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.284747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.284747 (E_RNA) where: Base-Base interactions energy: -352.929 where: short stacking energy: -151.148 Base-Backbone interact. energy: -0.135 local terms energy: -183.219978 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -42.979 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: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -563.644328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.644328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.644328 (E_RNA) where: Base-Base interactions energy: -388.103 where: short stacking energy: -170.415 Base-Backbone interact. energy: -0.343 local terms energy: -175.198535 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -476.314747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.314747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.314747 (E_RNA) where: Base-Base interactions energy: -326.741 where: short stacking energy: -128.277 Base-Backbone interact. energy: -0.049 local terms energy: -149.524703 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -24.438 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: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -416.506539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.506539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.506539 (E_RNA) where: Base-Base interactions energy: -261.991 where: short stacking energy: -111.924 Base-Backbone interact. energy: 3.675 local terms energy: -158.190179 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -316.038702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.038702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.038702 (E_RNA) where: Base-Base interactions energy: -196.241 where: short stacking energy: -108.206 Base-Backbone interact. energy: -0.138 local terms energy: -119.660529 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -11.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -267.000119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.000119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.000119 (E_RNA) where: Base-Base interactions energy: -164.903 where: short stacking energy: -71.489 Base-Backbone interact. energy: -1.483 local terms energy: -100.614443 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: 2.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -187.791189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.791189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.791189 (E_RNA) where: Base-Base interactions energy: -91.140 where: short stacking energy: -62.401 Base-Backbone interact. energy: 0.532 local terms energy: -97.183222 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: 4.740 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: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -676.138711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.138711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.138711 (E_RNA) where: Base-Base interactions energy: -465.006 where: short stacking energy: -204.524 Base-Backbone interact. energy: -0.071 local terms energy: -211.061288 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -60.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -677.113490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.113490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.113490 (E_RNA) where: Base-Base interactions energy: -457.461 where: short stacking energy: -212.665 Base-Backbone interact. energy: -1.073 local terms energy: -218.578789 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -66.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -643.384671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.384671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.384671 (E_RNA) where: Base-Base interactions energy: -433.263 where: short stacking energy: -211.278 Base-Backbone interact. energy: -0.167 local terms energy: -209.954870 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -64.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -539.788866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.788866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.788866 (E_RNA) where: Base-Base interactions energy: -363.196 where: short stacking energy: -165.612 Base-Backbone interact. energy: 0.888 local terms energy: -177.480815 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -22.445 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: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -556.766254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.766254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.766254 (E_RNA) where: Base-Base interactions energy: -373.378 where: short stacking energy: -166.704 Base-Backbone interact. energy: -2.015 local terms energy: -181.373090 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -472.809122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.809122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.809122 (E_RNA) where: Base-Base interactions energy: -335.859 where: short stacking energy: -142.169 Base-Backbone interact. energy: 1.033 local terms energy: -137.982936 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -28.060 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: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -424.432169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.432169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.432169 (E_RNA) where: Base-Base interactions energy: -266.326 where: short stacking energy: -114.927 Base-Backbone interact. energy: -0.648 local terms energy: -157.457646 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -317.564364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.564364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.564364 (E_RNA) where: Base-Base interactions energy: -182.530 where: short stacking energy: -98.688 Base-Backbone interact. energy: -0.858 local terms energy: -134.177055 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -15.742 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: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -276.340727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.340727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.340727 (E_RNA) where: Base-Base interactions energy: -148.011 where: short stacking energy: -75.121 Base-Backbone interact. energy: -0.672 local terms energy: -127.657541 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -10.803 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: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -208.033386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.033386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.033386 (E_RNA) where: Base-Base interactions energy: -101.368 where: short stacking energy: -57.755 Base-Backbone interact. energy: 1.877 local terms energy: -108.541634 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: 6.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -696.611241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.611241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.611241 (E_RNA) where: Base-Base interactions energy: -477.931 where: short stacking energy: -216.743 Base-Backbone interact. energy: -1.143 local terms energy: -217.537466 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -67.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -671.786992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.786992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.786992 (E_RNA) where: Base-Base interactions energy: -450.655 where: short stacking energy: -198.166 Base-Backbone interact. energy: -0.442 local terms energy: -220.689870 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -33.434 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: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -635.225366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.225366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.225366 (E_RNA) where: Base-Base interactions energy: -421.063 where: short stacking energy: -188.676 Base-Backbone interact. energy: 0.476 local terms energy: -214.638590 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -63.527 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: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -536.653766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.653766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.653766 (E_RNA) where: Base-Base interactions energy: -354.599 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.818 local terms energy: -181.237336 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -573.535671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.535671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.535671 (E_RNA) where: Base-Base interactions energy: -386.729 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.642 local terms energy: -186.164697 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -488.348983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.348983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.348983 (E_RNA) where: Base-Base interactions energy: -324.676 where: short stacking energy: -129.215 Base-Backbone interact. energy: -0.020 local terms energy: -163.652587 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -24.488 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: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -405.200516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.200516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.200516 (E_RNA) where: Base-Base interactions energy: -253.298 where: short stacking energy: -113.963 Base-Backbone interact. energy: -1.061 local terms energy: -150.841521 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -6.203 tors. eta vs tors. theta energy: -35.532 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: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -310.662007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.662007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.662007 (E_RNA) where: Base-Base interactions energy: -168.954 where: short stacking energy: -88.387 Base-Backbone interact. energy: -0.784 local terms energy: -140.923469 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -9.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -283.079188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.079188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.079188 (E_RNA) where: Base-Base interactions energy: -149.031 where: short stacking energy: -73.282 Base-Backbone interact. energy: 1.484 local terms energy: -135.532204 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -15.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -183.847800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.847800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.847800 (E_RNA) where: Base-Base interactions energy: -83.353 where: short stacking energy: -71.103 Base-Backbone interact. energy: -0.672 local terms energy: -99.822923 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -17.713 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: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -693.858923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.858923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.858923 (E_RNA) where: Base-Base interactions energy: -468.218 where: short stacking energy: -216.919 Base-Backbone interact. energy: -3.372 local terms energy: -222.269811 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -69.779 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: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -665.420146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.420146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.420146 (E_RNA) where: Base-Base interactions energy: -450.832 where: short stacking energy: -215.488 Base-Backbone interact. energy: -0.497 local terms energy: -214.091501 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -61.818 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: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -627.577593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.577593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.577593 (E_RNA) where: Base-Base interactions energy: -417.421 where: short stacking energy: -208.395 Base-Backbone interact. energy: -0.890 local terms energy: -209.266864 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -64.467 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: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -536.416438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.416438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.416438 (E_RNA) where: Base-Base interactions energy: -354.171 where: short stacking energy: -167.387 Base-Backbone interact. energy: 0.135 local terms energy: -182.380600 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -571.260787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.260787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.260787 (E_RNA) where: Base-Base interactions energy: -389.442 where: short stacking energy: -164.225 Base-Backbone interact. energy: -1.297 local terms energy: -180.521707 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -518.315516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.315516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.315516 (E_RNA) where: Base-Base interactions energy: -348.676 where: short stacking energy: -148.679 Base-Backbone interact. energy: -0.497 local terms energy: -169.143008 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -442.036996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.036996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.036996 (E_RNA) where: Base-Base interactions energy: -301.843 where: short stacking energy: -115.138 Base-Backbone interact. energy: -0.964 local terms energy: -139.229933 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -21.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -337.822930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.822930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.822930 (E_RNA) where: Base-Base interactions energy: -174.423 where: short stacking energy: -107.011 Base-Backbone interact. energy: -0.191 local terms energy: -163.209172 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -283.068689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.068689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.068689 (E_RNA) where: Base-Base interactions energy: -160.125 where: short stacking energy: -74.280 Base-Backbone interact. energy: -0.560 local terms energy: -122.384052 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -22.366 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: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -177.358886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.358886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.358886 (E_RNA) where: Base-Base interactions energy: -65.910 where: short stacking energy: -60.727 Base-Backbone interact. energy: -0.275 local terms energy: -111.173833 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -2.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -696.347323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.347323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.347323 (E_RNA) where: Base-Base interactions energy: -475.536 where: short stacking energy: -214.739 Base-Backbone interact. energy: -0.872 local terms energy: -219.939885 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -67.753 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: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -657.226572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.226572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.226572 (E_RNA) where: Base-Base interactions energy: -437.928 where: short stacking energy: -207.509 Base-Backbone interact. energy: -0.830 local terms energy: -218.467976 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -64.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -619.688967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.688967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.688967 (E_RNA) where: Base-Base interactions energy: -412.344 where: short stacking energy: -197.875 Base-Backbone interact. energy: -0.026 local terms energy: -207.318202 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -57.720 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: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -564.700724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.700724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.700724 (E_RNA) where: Base-Base interactions energy: -383.904 where: short stacking energy: -159.029 Base-Backbone interact. energy: -0.025 local terms energy: -180.770945 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -49.031 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: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -565.615206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.615206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.615206 (E_RNA) where: Base-Base interactions energy: -368.656 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.762 local terms energy: -196.196744 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -56.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -497.294303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.294303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.294303 (E_RNA) where: Base-Base interactions energy: -330.104 where: short stacking energy: -136.185 Base-Backbone interact. energy: -1.091 local terms energy: -166.099082 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -33.438 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: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -441.334786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.334786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.334786 (E_RNA) where: Base-Base interactions energy: -308.092 where: short stacking energy: -126.145 Base-Backbone interact. energy: -1.041 local terms energy: -132.201852 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -27.209 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: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -286.549760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.549760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.549760 (E_RNA) where: Base-Base interactions energy: -147.612 where: short stacking energy: -86.248 Base-Backbone interact. energy: -0.473 local terms energy: -138.464738 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -14.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -288.255569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.255569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.255569 (E_RNA) where: Base-Base interactions energy: -167.925 where: short stacking energy: -77.734 Base-Backbone interact. energy: 2.245 local terms energy: -122.575773 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -22.140 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: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -182.813660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.813660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.813660 (E_RNA) where: Base-Base interactions energy: -85.485 where: short stacking energy: -50.131 Base-Backbone interact. energy: 0.053 local terms energy: -97.380823 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: 2.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -692.916707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.916707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.916707 (E_RNA) where: Base-Base interactions energy: -470.618 where: short stacking energy: -218.793 Base-Backbone interact. energy: -1.584 local terms energy: -220.714298 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -69.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -660.671973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.671973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.671973 (E_RNA) where: Base-Base interactions energy: -447.394 where: short stacking energy: -208.570 Base-Backbone interact. energy: 0.215 local terms energy: -213.493524 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -61.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -623.019507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.019507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.019507 (E_RNA) where: Base-Base interactions energy: -413.382 where: short stacking energy: -203.840 Base-Backbone interact. energy: -0.003 local terms energy: -209.634442 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -65.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -589.306082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.306082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.306082 (E_RNA) where: Base-Base interactions energy: -401.203 where: short stacking energy: -172.230 Base-Backbone interact. energy: -0.644 local terms energy: -187.459258 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -509.514248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.514248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.514248 (E_RNA) where: Base-Base interactions energy: -344.953 where: short stacking energy: -136.351 Base-Backbone interact. energy: -0.236 local terms energy: -164.325405 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -465.293242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.293242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.293242 (E_RNA) where: Base-Base interactions energy: -302.188 where: short stacking energy: -132.900 Base-Backbone interact. energy: -0.322 local terms energy: -162.783807 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -472.804723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.804723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.804723 (E_RNA) where: Base-Base interactions energy: -325.631 where: short stacking energy: -125.940 Base-Backbone interact. energy: -0.643 local terms energy: -146.531023 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -20.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -310.850408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.850408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.850408 (E_RNA) where: Base-Base interactions energy: -156.778 where: short stacking energy: -90.699 Base-Backbone interact. energy: -1.015 local terms energy: -153.058103 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -18.049 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: 317 Temperature: 1.300000 Total energy: -296.503630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.503630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.503630 (E_RNA) where: Base-Base interactions energy: -176.669 where: short stacking energy: -89.676 Base-Backbone interact. energy: -0.583 local terms energy: -119.251469 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -8.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -167.862801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.862801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.862801 (E_RNA) where: Base-Base interactions energy: -44.380 where: short stacking energy: -38.679 Base-Backbone interact. energy: -0.405 local terms energy: -123.078049 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: 7.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -700.864712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.864712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.864712 (E_RNA) where: Base-Base interactions energy: -470.810 where: short stacking energy: -221.102 Base-Backbone interact. energy: -2.493 local terms energy: -227.561933 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -68.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -670.753030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.753030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.753030 (E_RNA) where: Base-Base interactions energy: -450.957 where: short stacking energy: -204.959 Base-Backbone interact. energy: -0.857 local terms energy: -218.939568 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -31.430 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: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -606.016434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.016434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.016434 (E_RNA) where: Base-Base interactions energy: -404.877 where: short stacking energy: -194.719 Base-Backbone interact. energy: -0.298 local terms energy: -200.841130 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -54.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -574.943467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.943467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.943467 (E_RNA) where: Base-Base interactions energy: -376.686 where: short stacking energy: -177.011 Base-Backbone interact. energy: -0.474 local terms energy: -197.783395 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -56.763 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: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -526.158698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.158698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.158698 (E_RNA) where: Base-Base interactions energy: -353.064 where: short stacking energy: -148.076 Base-Backbone interact. energy: -1.660 local terms energy: -171.434816 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -417.129941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.129941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.129941 (E_RNA) where: Base-Base interactions energy: -261.437 where: short stacking energy: -104.096 Base-Backbone interact. energy: 1.277 local terms energy: -156.969847 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -24.821 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: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -455.243936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.243936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.243936 (E_RNA) where: Base-Base interactions energy: -306.956 where: short stacking energy: -125.848 Base-Backbone interact. energy: 1.026 local terms energy: -149.313493 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -23.286 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: 318 Temperature: 1.250000 Total energy: -307.484240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.484240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.484240 (E_RNA) where: Base-Base interactions energy: -170.364 where: short stacking energy: -99.022 Base-Backbone interact. energy: -0.847 local terms energy: -136.273474 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -18.593 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: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -328.204269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.204269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.204269 (E_RNA) where: Base-Base interactions energy: -180.749 where: short stacking energy: -102.238 Base-Backbone interact. energy: -0.272 local terms energy: -147.183096 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -178.075898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.075898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.075898 (E_RNA) where: Base-Base interactions energy: -54.837 where: short stacking energy: -51.419 Base-Backbone interact. energy: -1.331 local terms energy: -121.907286 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -8.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -690.594455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.594455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.594455 (E_RNA) where: Base-Base interactions energy: -466.604 where: short stacking energy: -213.588 Base-Backbone interact. energy: -1.238 local terms energy: -222.752280 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -67.052 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: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -675.190959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.190959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.190959 (E_RNA) where: Base-Base interactions energy: -459.636 where: short stacking energy: -207.219 Base-Backbone interact. energy: -1.258 local terms energy: -214.296568 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -63.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -597.577556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.577556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.577556 (E_RNA) where: Base-Base interactions energy: -395.394 where: short stacking energy: -191.768 Base-Backbone interact. energy: 0.046 local terms energy: -202.229599 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -60.700 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: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -561.477762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.477762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.477762 (E_RNA) where: Base-Base interactions energy: -378.770 where: short stacking energy: -146.571 Base-Backbone interact. energy: -0.522 local terms energy: -182.185078 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -533.836562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.836562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.836562 (E_RNA) where: Base-Base interactions energy: -356.800 where: short stacking energy: -150.670 Base-Backbone interact. energy: -0.163 local terms energy: -176.873720 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -505.696491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.696491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.696491 (E_RNA) where: Base-Base interactions energy: -342.827 where: short stacking energy: -140.317 Base-Backbone interact. energy: -0.373 local terms energy: -162.496370 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -396.463844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.463844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.463844 (E_RNA) where: Base-Base interactions energy: -259.822 where: short stacking energy: -118.831 Base-Backbone interact. energy: -0.766 local terms energy: -135.874886 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -12.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -350.998706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.998706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.998706 (E_RNA) where: Base-Base interactions energy: -201.250 where: short stacking energy: -93.764 Base-Backbone interact. energy: 2.248 local terms energy: -151.996510 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -20.893 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: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -288.609589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.609589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.609589 (E_RNA) where: Base-Base interactions energy: -157.888 where: short stacking energy: -87.438 Base-Backbone interact. energy: -0.641 local terms energy: -130.080834 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -12.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -168.533479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.533479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.533479 (E_RNA) where: Base-Base interactions energy: -60.338 where: short stacking energy: -55.146 Base-Backbone interact. energy: -1.966 local terms energy: -106.230138 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: 6.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -683.468811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.468811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.468811 (E_RNA) where: Base-Base interactions energy: -460.375 where: short stacking energy: -214.399 Base-Backbone interact. energy: -1.017 local terms energy: -222.077463 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -65.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -655.366538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.366538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.366538 (E_RNA) where: Base-Base interactions energy: -440.513 where: short stacking energy: -203.457 Base-Backbone interact. energy: -1.159 local terms energy: -213.694539 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -30.884 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: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -586.394609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.394609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.394609 (E_RNA) where: Base-Base interactions energy: -385.656 where: short stacking energy: -176.318 Base-Backbone interact. energy: -0.411 local terms energy: -200.327891 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -598.621534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.621534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.621534 (E_RNA) where: Base-Base interactions energy: -408.509 where: short stacking energy: -188.512 Base-Backbone interact. energy: -0.249 local terms energy: -189.863903 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -55.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -495.418019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.418019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.418019 (E_RNA) where: Base-Base interactions energy: -332.428 where: short stacking energy: -136.949 Base-Backbone interact. energy: -0.307 local terms energy: -162.682821 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -35.202 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: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -520.387723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.387723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.387723 (E_RNA) where: Base-Base interactions energy: -339.039 where: short stacking energy: -160.051 Base-Backbone interact. energy: 0.540 local terms energy: -181.888936 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -410.901266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.901266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.901266 (E_RNA) where: Base-Base interactions energy: -267.674 where: short stacking energy: -125.074 Base-Backbone interact. energy: -1.306 local terms energy: -141.921779 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -26.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -396.385609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.385609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.385609 (E_RNA) where: Base-Base interactions energy: -248.226 where: short stacking energy: -112.080 Base-Backbone interact. energy: 1.822 local terms energy: -149.982126 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -24.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -208.849252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.849252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.849252 (E_RNA) where: Base-Base interactions energy: -79.784 where: short stacking energy: -75.074 Base-Backbone interact. energy: -0.667 local terms energy: -128.399130 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -13.347 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: 320 Temperature: 1.350000 Total energy: -284.887140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.887140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.887140 (E_RNA) where: Base-Base interactions energy: -145.369 where: short stacking energy: -88.779 Base-Backbone interact. energy: -0.939 local terms energy: -138.578618 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -10.989 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: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -692.629926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.629926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.629926 (E_RNA) where: Base-Base interactions energy: -467.609 where: short stacking energy: -212.294 Base-Backbone interact. energy: 0.182 local terms energy: -225.203137 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -63.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -673.253502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.253502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.253502 (E_RNA) where: Base-Base interactions energy: -454.010 where: short stacking energy: -215.371 Base-Backbone interact. energy: -1.686 local terms energy: -217.557482 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -69.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -569.602342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.602342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.602342 (E_RNA) where: Base-Base interactions energy: -383.577 where: short stacking energy: -160.091 Base-Backbone interact. energy: -1.973 local terms energy: -184.052218 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -610.197654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.197654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.197654 (E_RNA) where: Base-Base interactions energy: -395.330 where: short stacking energy: -199.379 Base-Backbone interact. energy: -1.139 local terms energy: -213.728026 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -63.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -553.839187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.839187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.839187 (E_RNA) where: Base-Base interactions energy: -378.695 where: short stacking energy: -155.159 Base-Backbone interact. energy: 0.490 local terms energy: -175.634189 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -521.789471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.789471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.789471 (E_RNA) where: Base-Base interactions energy: -332.270 where: short stacking energy: -151.133 Base-Backbone interact. energy: -0.289 local terms energy: -189.231112 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -416.858917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.858917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.858917 (E_RNA) where: Base-Base interactions energy: -275.067 where: short stacking energy: -106.643 Base-Backbone interact. energy: 3.792 local terms energy: -145.584239 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -424.044604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.044604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.044604 (E_RNA) where: Base-Base interactions energy: -275.705 where: short stacking energy: -116.294 Base-Backbone interact. energy: 0.202 local terms energy: -148.541726 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -184.191091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.191091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.191091 (E_RNA) where: Base-Base interactions energy: -59.926 where: short stacking energy: -51.088 Base-Backbone interact. energy: -0.564 local terms energy: -123.701284 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -3.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -316.223033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.223033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.223033 (E_RNA) where: Base-Base interactions energy: -181.653 where: short stacking energy: -112.048 Base-Backbone interact. energy: -0.272 local terms energy: -134.297349 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -704.351805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.351805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.351805 (E_RNA) where: Base-Base interactions energy: -485.906 where: short stacking energy: -225.927 Base-Backbone interact. energy: -0.544 local terms energy: -217.902180 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -65.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -682.150165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.150165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.150165 (E_RNA) where: Base-Base interactions energy: -463.970 where: short stacking energy: -212.774 Base-Backbone interact. energy: -0.645 local terms energy: -217.535246 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -67.210 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: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -623.224974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.224974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.224974 (E_RNA) where: Base-Base interactions energy: -422.262 where: short stacking energy: -203.680 Base-Backbone interact. energy: -0.724 local terms energy: -200.238492 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -54.923 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: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -561.304676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.304676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.304676 (E_RNA) where: Base-Base interactions energy: -375.290 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.115 local terms energy: -185.899546 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -48.933 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: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -563.481515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.481515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.481515 (E_RNA) where: Base-Base interactions energy: -388.594 where: short stacking energy: -172.144 Base-Backbone interact. energy: -0.102 local terms energy: -174.785063 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -513.731922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.731922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.731922 (E_RNA) where: Base-Base interactions energy: -349.296 where: short stacking energy: -141.206 Base-Backbone interact. energy: -2.338 local terms energy: -162.097785 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -453.575649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.575649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.575649 (E_RNA) where: Base-Base interactions energy: -286.353 where: short stacking energy: -136.998 Base-Backbone interact. energy: -0.498 local terms energy: -166.724454 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -394.287180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.287180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.287180 (E_RNA) where: Base-Base interactions energy: -238.541 where: short stacking energy: -98.928 Base-Backbone interact. energy: 0.836 local terms energy: -156.582809 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -319.380777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.380777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.380777 (E_RNA) where: Base-Base interactions energy: -171.197 where: short stacking energy: -78.445 Base-Backbone interact. energy: 1.028 local terms energy: -149.212087 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -16.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -190.904345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.904345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.904345 (E_RNA) where: Base-Base interactions energy: -70.859 where: short stacking energy: -59.160 Base-Backbone interact. energy: 2.537 local terms energy: -122.582530 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: 2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -703.988301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.988301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.988301 (E_RNA) where: Base-Base interactions energy: -465.019 where: short stacking energy: -212.669 Base-Backbone interact. energy: -1.571 local terms energy: -237.399009 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -67.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -634.382377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.382377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.382377 (E_RNA) where: Base-Base interactions energy: -432.109 where: short stacking energy: -200.491 Base-Backbone interact. energy: -0.568 local terms energy: -201.705652 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -32.910 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: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -663.908994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.908994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.908994 (E_RNA) where: Base-Base interactions energy: -445.753 where: short stacking energy: -205.961 Base-Backbone interact. energy: -0.299 local terms energy: -217.856817 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -68.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -554.951547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.951547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.951547 (E_RNA) where: Base-Base interactions energy: -386.573 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.054 local terms energy: -168.323704 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -40.908 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: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -546.619323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.619323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.619323 (E_RNA) where: Base-Base interactions energy: -372.814 where: short stacking energy: -159.696 Base-Backbone interact. energy: -1.536 local terms energy: -172.270047 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -38.733 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: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -530.039674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.039674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.039674 (E_RNA) where: Base-Base interactions energy: -357.334 where: short stacking energy: -153.910 Base-Backbone interact. energy: -1.434 local terms energy: -171.271713 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -421.048736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.048736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.048736 (E_RNA) where: Base-Base interactions energy: -269.546 where: short stacking energy: -114.318 Base-Backbone interact. energy: -0.246 local terms energy: -151.256443 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -381.900684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.900684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.900684 (E_RNA) where: Base-Base interactions energy: -228.790 where: short stacking energy: -105.870 Base-Backbone interact. energy: 0.628 local terms energy: -153.738314 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -288.562060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.562060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.562060 (E_RNA) where: Base-Base interactions energy: -168.874 where: short stacking energy: -93.051 Base-Backbone interact. energy: -0.436 local terms energy: -119.251363 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -2.613 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: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -181.355744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.355744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.355744 (E_RNA) where: Base-Base interactions energy: -59.058 where: short stacking energy: -57.396 Base-Backbone interact. energy: -0.698 local terms energy: -121.600421 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -700.576074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.576074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.576074 (E_RNA) where: Base-Base interactions energy: -474.468 where: short stacking energy: -211.687 Base-Backbone interact. energy: -0.918 local terms energy: -225.189583 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -69.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -644.444064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.444064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.444064 (E_RNA) where: Base-Base interactions energy: -429.367 where: short stacking energy: -210.059 Base-Backbone interact. energy: -0.004 local terms energy: -215.072847 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -68.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -646.663677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.663677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.663677 (E_RNA) where: Base-Base interactions energy: -442.211 where: short stacking energy: -203.053 Base-Backbone interact. energy: -0.541 local terms energy: -203.911442 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -45.951 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -61.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -548.189025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.189025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.189025 (E_RNA) where: Base-Base interactions energy: -367.353 where: short stacking energy: -161.551 Base-Backbone interact. energy: -1.514 local terms energy: -179.322442 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -566.450547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.450547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.450547 (E_RNA) where: Base-Base interactions energy: -379.746 where: short stacking energy: -171.211 Base-Backbone interact. energy: 0.017 local terms energy: -186.720715 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -27.281 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: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -548.869007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.869007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.869007 (E_RNA) where: Base-Base interactions energy: -375.139 where: short stacking energy: -172.316 Base-Backbone interact. energy: -2.341 local terms energy: -171.389580 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -52.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -465.692405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.692405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.692405 (E_RNA) where: Base-Base interactions energy: -308.685 where: short stacking energy: -141.764 Base-Backbone interact. energy: -0.107 local terms energy: -156.899970 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -36.530 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: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -382.264297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.264297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.264297 (E_RNA) where: Base-Base interactions energy: -246.289 where: short stacking energy: -105.698 Base-Backbone interact. energy: -1.070 local terms energy: -134.905379 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -14.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -263.146312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.146312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.146312 (E_RNA) where: Base-Base interactions energy: -123.830 where: short stacking energy: -67.743 Base-Backbone interact. energy: 2.756 local terms energy: -142.072594 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -9.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -170.528918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.528918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.528918 (E_RNA) where: Base-Base interactions energy: -49.178 where: short stacking energy: -42.267 Base-Backbone interact. energy: 1.169 local terms energy: -122.520006 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: 1.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -708.464219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.464219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.464219 (E_RNA) where: Base-Base interactions energy: -477.771 where: short stacking energy: -224.737 Base-Backbone interact. energy: -0.218 local terms energy: -230.475623 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -68.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -665.998459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.998459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.998459 (E_RNA) where: Base-Base interactions energy: -457.945 where: short stacking energy: -214.950 Base-Backbone interact. energy: -1.224 local terms energy: -206.829782 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -25.720 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: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -638.533503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.533503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.533503 (E_RNA) where: Base-Base interactions energy: -418.763 where: short stacking energy: -200.955 Base-Backbone interact. energy: -0.085 local terms energy: -219.685853 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -61.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -554.165059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.165059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.165059 (E_RNA) where: Base-Base interactions energy: -374.653 where: short stacking energy: -160.819 Base-Backbone interact. energy: -1.526 local terms energy: -177.986038 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -535.309576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.309576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.309576 (E_RNA) where: Base-Base interactions energy: -368.264 where: short stacking energy: -156.747 Base-Backbone interact. energy: -0.129 local terms energy: -166.916443 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -485.095871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.095871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.095871 (E_RNA) where: Base-Base interactions energy: -306.425 where: short stacking energy: -140.333 Base-Backbone interact. energy: -0.165 local terms energy: -178.505427 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -534.520298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.520298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.520298 (E_RNA) where: Base-Base interactions energy: -361.934 where: short stacking energy: -147.704 Base-Backbone interact. energy: -1.299 local terms energy: -171.287230 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -405.112888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.112888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.112888 (E_RNA) where: Base-Base interactions energy: -252.497 where: short stacking energy: -114.036 Base-Backbone interact. energy: 0.431 local terms energy: -153.047313 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -22.770 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: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -253.287217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.287217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.287217 (E_RNA) where: Base-Base interactions energy: -128.401 where: short stacking energy: -69.803 Base-Backbone interact. energy: -1.259 local terms energy: -123.626927 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -5.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -193.094319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.094319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.094319 (E_RNA) where: Base-Base interactions energy: -76.343 where: short stacking energy: -51.386 Base-Backbone interact. energy: -0.492 local terms energy: -116.258657 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -692.269991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.269991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.269991 (E_RNA) where: Base-Base interactions energy: -461.171 where: short stacking energy: -210.958 Base-Backbone interact. energy: -1.332 local terms energy: -229.766996 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -69.720 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: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -677.946420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.946420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.946420 (E_RNA) where: Base-Base interactions energy: -465.578 where: short stacking energy: -211.542 Base-Backbone interact. energy: -1.008 local terms energy: -211.360693 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -65.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -630.660004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.660004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.660004 (E_RNA) where: Base-Base interactions energy: -425.623 where: short stacking energy: -193.878 Base-Backbone interact. energy: -0.291 local terms energy: -204.745886 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -61.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -589.375272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.375272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.375272 (E_RNA) where: Base-Base interactions energy: -401.566 where: short stacking energy: -169.731 Base-Backbone interact. energy: -0.892 local terms energy: -186.917211 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -505.220925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.220925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.220925 (E_RNA) where: Base-Base interactions energy: -326.085 where: short stacking energy: -151.360 Base-Backbone interact. energy: -0.714 local terms energy: -178.422275 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -40.459 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: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -484.157593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.157593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.157593 (E_RNA) where: Base-Base interactions energy: -306.672 where: short stacking energy: -145.868 Base-Backbone interact. energy: -0.328 local terms energy: -177.158300 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -474.939884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.939884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.939884 (E_RNA) where: Base-Base interactions energy: -305.489 where: short stacking energy: -122.144 Base-Backbone interact. energy: -0.590 local terms energy: -168.861006 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -27.357 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: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -414.543446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.543446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.543446 (E_RNA) where: Base-Base interactions energy: -268.843 where: short stacking energy: -114.126 Base-Backbone interact. energy: 4.636 local terms energy: -150.336715 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -22.936 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: 326 Temperature: 1.300000 Total energy: -285.417911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.417911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.417911 (E_RNA) where: Base-Base interactions energy: -155.654 where: short stacking energy: -84.821 Base-Backbone interact. energy: -1.131 local terms energy: -128.632727 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -10.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -183.787542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.787542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.787542 (E_RNA) where: Base-Base interactions energy: -63.317 where: short stacking energy: -60.608 Base-Backbone interact. energy: -0.806 local terms energy: -119.664173 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -0.236 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: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -700.374294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.374294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.374294 (E_RNA) where: Base-Base interactions energy: -467.280 where: short stacking energy: -217.046 Base-Backbone interact. energy: -0.543 local terms energy: -232.551385 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -28.102 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: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -696.367813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.367813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.367813 (E_RNA) where: Base-Base interactions energy: -467.068 where: short stacking energy: -215.578 Base-Backbone interact. energy: -1.376 local terms energy: -227.924486 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -67.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -640.303920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.303920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.303920 (E_RNA) where: Base-Base interactions energy: -430.094 where: short stacking energy: -189.242 Base-Backbone interact. energy: -0.055 local terms energy: -210.154773 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -63.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -517.083833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.083833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.083833 (E_RNA) where: Base-Base interactions energy: -344.976 where: short stacking energy: -155.060 Base-Backbone interact. energy: 1.411 local terms energy: -173.519662 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -39.805 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: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -556.519604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.519604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.519604 (E_RNA) where: Base-Base interactions energy: -376.394 where: short stacking energy: -166.487 Base-Backbone interact. energy: -1.561 local terms energy: -178.564100 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -501.706383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.706383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.706383 (E_RNA) where: Base-Base interactions energy: -333.680 where: short stacking energy: -136.735 Base-Backbone interact. energy: -1.946 local terms energy: -166.080921 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -439.885787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.885787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.885787 (E_RNA) where: Base-Base interactions energy: -270.919 where: short stacking energy: -127.904 Base-Backbone interact. energy: -1.359 local terms energy: -167.607400 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -36.175 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: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -403.162913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.162913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.162913 (E_RNA) where: Base-Base interactions energy: -251.543 where: short stacking energy: -107.377 Base-Backbone interact. energy: 0.526 local terms energy: -152.145609 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -21.950 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: 327 Temperature: 1.300000 Total energy: -298.898783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.898783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.898783 (E_RNA) where: Base-Base interactions energy: -165.831 where: short stacking energy: -78.643 Base-Backbone interact. energy: -0.641 local terms energy: -132.427557 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -10.745 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: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -196.663807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.663807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.663807 (E_RNA) where: Base-Base interactions energy: -71.123 where: short stacking energy: -67.622 Base-Backbone interact. energy: 0.754 local terms energy: -126.294499 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -5.973 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: 328 Temperature: 0.900000 Total energy: -693.546876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.546876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.546876 (E_RNA) where: Base-Base interactions energy: -472.273 where: short stacking energy: -220.444 Base-Backbone interact. energy: -0.653 local terms energy: -220.620238 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -63.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -674.959719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.959719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.959719 (E_RNA) where: Base-Base interactions energy: -461.949 where: short stacking energy: -208.380 Base-Backbone interact. energy: 0.820 local terms energy: -213.830640 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -66.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -639.755769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.755769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.755769 (E_RNA) where: Base-Base interactions energy: -438.475 where: short stacking energy: -205.489 Base-Backbone interact. energy: 0.079 local terms energy: -201.360118 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -57.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -519.463346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.463346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.463346 (E_RNA) where: Base-Base interactions energy: -339.642 where: short stacking energy: -149.729 Base-Backbone interact. energy: -1.121 local terms energy: -178.700168 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -541.274207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.274207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.274207 (E_RNA) where: Base-Base interactions energy: -354.724 where: short stacking energy: -156.360 Base-Backbone interact. energy: -1.160 local terms energy: -185.390103 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -27.627 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: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -510.896173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.896173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.896173 (E_RNA) where: Base-Base interactions energy: -345.428 where: short stacking energy: -137.634 Base-Backbone interact. energy: -0.784 local terms energy: -164.684713 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -452.693641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.693641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.693641 (E_RNA) where: Base-Base interactions energy: -304.128 where: short stacking energy: -135.232 Base-Backbone interact. energy: -0.734 local terms energy: -147.832055 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -388.787429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.787429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.787429 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -99.186 Base-Backbone interact. energy: -0.551 local terms energy: -142.885363 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -17.219 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: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -300.053223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.053223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.053223 (E_RNA) where: Base-Base interactions energy: -175.509 where: short stacking energy: -81.175 Base-Backbone interact. energy: -0.479 local terms energy: -124.065066 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -8.121 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: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -167.169246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.169246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.169246 (E_RNA) where: Base-Base interactions energy: -43.244 where: short stacking energy: -43.116 Base-Backbone interact. energy: -0.884 local terms energy: -123.040797 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: 1.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -692.891814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.891814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.891814 (E_RNA) where: Base-Base interactions energy: -470.300 where: short stacking energy: -211.801 Base-Backbone interact. energy: 0.428 local terms energy: -223.020014 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -66.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -679.838978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.838978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.838978 (E_RNA) where: Base-Base interactions energy: -470.578 where: short stacking energy: -212.926 Base-Backbone interact. energy: -0.891 local terms energy: -208.370522 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -67.717 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: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -631.838745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.838745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.838745 (E_RNA) where: Base-Base interactions energy: -417.387 where: short stacking energy: -186.822 Base-Backbone interact. energy: -0.527 local terms energy: -213.924715 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -62.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -527.367310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.367310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.367310 (E_RNA) where: Base-Base interactions energy: -366.621 where: short stacking energy: -146.995 Base-Backbone interact. energy: -0.976 local terms energy: -159.770565 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -502.952580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.952580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.952580 (E_RNA) where: Base-Base interactions energy: -333.864 where: short stacking energy: -144.946 Base-Backbone interact. energy: 0.237 local terms energy: -169.326116 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -490.915159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.915159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.915159 (E_RNA) where: Base-Base interactions energy: -328.078 where: short stacking energy: -123.195 Base-Backbone interact. energy: -1.726 local terms energy: -161.111394 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -32.420 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: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -466.378741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.378741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.378741 (E_RNA) where: Base-Base interactions energy: -304.895 where: short stacking energy: -140.035 Base-Backbone interact. energy: -0.306 local terms energy: -161.177654 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -386.491650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.491650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.491650 (E_RNA) where: Base-Base interactions energy: -240.433 where: short stacking energy: -90.190 Base-Backbone interact. energy: 1.353 local terms energy: -147.412263 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -253.138694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.138694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.138694 (E_RNA) where: Base-Base interactions energy: -127.052 where: short stacking energy: -80.740 Base-Backbone interact. energy: -0.782 local terms energy: -125.304808 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -21.361 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: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -158.018734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.018734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.018734 (E_RNA) where: Base-Base interactions energy: -70.621 where: short stacking energy: -44.543 Base-Backbone interact. energy: 2.983 local terms energy: -90.380537 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: 2.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -700.657969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.657969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.657969 (E_RNA) where: Base-Base interactions energy: -477.734 where: short stacking energy: -217.728 Base-Backbone interact. energy: -2.500 local terms energy: -220.423760 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -67.206 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: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -671.007589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.007589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.007589 (E_RNA) where: Base-Base interactions energy: -458.750 where: short stacking energy: -218.940 Base-Backbone interact. energy: 0.637 local terms energy: -212.894690 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -68.740 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -634.969250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.969250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.969250 (E_RNA) where: Base-Base interactions energy: -423.941 where: short stacking energy: -189.536 Base-Backbone interact. energy: -1.431 local terms energy: -209.596924 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -57.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -553.344942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.344942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.344942 (E_RNA) where: Base-Base interactions energy: -377.609 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.339 local terms energy: -175.397509 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -21.066 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: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -513.261754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.261754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.261754 (E_RNA) where: Base-Base interactions energy: -341.399 where: short stacking energy: -138.155 Base-Backbone interact. energy: -1.682 local terms energy: -170.181243 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -32.485 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: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -494.914172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.914172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.914172 (E_RNA) where: Base-Base interactions energy: -336.415 where: short stacking energy: -136.014 Base-Backbone interact. energy: -0.143 local terms energy: -158.355858 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -27.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -454.658729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.658729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.658729 (E_RNA) where: Base-Base interactions energy: -298.017 where: short stacking energy: -131.283 Base-Backbone interact. energy: -0.649 local terms energy: -155.993145 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -393.272167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.272167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.272167 (E_RNA) where: Base-Base interactions energy: -249.711 where: short stacking energy: -114.004 Base-Backbone interact. energy: -0.474 local terms energy: -143.087122 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -25.355 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: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -278.742379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.742379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.742379 (E_RNA) where: Base-Base interactions energy: -153.411 where: short stacking energy: -81.656 Base-Backbone interact. energy: 1.519 local terms energy: -126.850303 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -8.176 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: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -173.371424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.371424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.371424 (E_RNA) where: Base-Base interactions energy: -64.200 where: short stacking energy: -60.421 Base-Backbone interact. energy: -0.290 local terms energy: -108.880794 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: 4.862 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: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -679.672494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.672494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.672494 (E_RNA) where: Base-Base interactions energy: -464.468 where: short stacking energy: -220.641 Base-Backbone interact. energy: -1.781 local terms energy: -213.423266 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -62.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -652.808668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.808668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.808668 (E_RNA) where: Base-Base interactions energy: -454.932 where: short stacking energy: -213.014 Base-Backbone interact. energy: -0.125 local terms energy: -197.752082 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -64.209 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: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -672.196943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.196943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.196943 (E_RNA) where: Base-Base interactions energy: -459.044 where: short stacking energy: -213.079 Base-Backbone interact. energy: -2.468 local terms energy: -210.685482 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -64.280 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: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -546.947344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.947344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.947344 (E_RNA) where: Base-Base interactions energy: -367.034 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.722 local terms energy: -179.191140 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -499.907437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.907437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.907437 (E_RNA) where: Base-Base interactions energy: -340.828 where: short stacking energy: -137.463 Base-Backbone interact. energy: 2.931 local terms energy: -162.010793 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -489.830844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.830844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.830844 (E_RNA) where: Base-Base interactions energy: -318.773 where: short stacking energy: -133.225 Base-Backbone interact. energy: -0.065 local terms energy: -170.992756 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -465.724534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.724534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.724534 (E_RNA) where: Base-Base interactions energy: -307.198 where: short stacking energy: -147.248 Base-Backbone interact. energy: -1.546 local terms energy: -156.980650 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -35.871 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: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -375.122952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.122952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.122952 (E_RNA) where: Base-Base interactions energy: -234.292 where: short stacking energy: -110.952 Base-Backbone interact. energy: -1.116 local terms energy: -139.715384 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -296.942956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.942956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.942956 (E_RNA) where: Base-Base interactions energy: -165.799 where: short stacking energy: -84.615 Base-Backbone interact. energy: 0.132 local terms energy: -131.275563 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -14.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -216.668185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.668185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.668185 (E_RNA) where: Base-Base interactions energy: -95.440 where: short stacking energy: -53.121 Base-Backbone interact. energy: -0.031 local terms energy: -121.197455 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -8.717 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: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -656.058100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.058100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.058100 (E_RNA) where: Base-Base interactions energy: -439.950 where: short stacking energy: -207.227 Base-Backbone interact. energy: -0.120 local terms energy: -215.988442 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -61.704 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: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -682.820885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.820885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.820885 (E_RNA) where: Base-Base interactions energy: -460.246 where: short stacking energy: -214.292 Base-Backbone interact. energy: -1.203 local terms energy: -221.371899 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -67.539 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: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -677.007276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.007276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.007276 (E_RNA) where: Base-Base interactions energy: -454.525 where: short stacking energy: -213.887 Base-Backbone interact. energy: -0.737 local terms energy: -221.745146 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -67.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -550.257055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.257055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.257055 (E_RNA) where: Base-Base interactions energy: -362.998 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.331 local terms energy: -186.928674 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -511.780118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.780118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.780118 (E_RNA) where: Base-Base interactions energy: -349.029 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.663 local terms energy: -162.088159 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -496.844717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.844717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.844717 (E_RNA) where: Base-Base interactions energy: -336.004 where: short stacking energy: -130.917 Base-Backbone interact. energy: 0.038 local terms energy: -160.878981 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -406.605408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.605408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.605408 (E_RNA) where: Base-Base interactions energy: -263.650 where: short stacking energy: -120.536 Base-Backbone interact. energy: -1.136 local terms energy: -141.820256 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -28.079 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: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -427.155845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.155845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.155845 (E_RNA) where: Base-Base interactions energy: -260.510 where: short stacking energy: -109.249 Base-Backbone interact. energy: -0.205 local terms energy: -166.441400 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -26.286 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: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -295.233395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.233395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.233395 (E_RNA) where: Base-Base interactions energy: -155.225 where: short stacking energy: -77.587 Base-Backbone interact. energy: -0.438 local terms energy: -139.570405 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -4.527 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: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -188.448991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.448991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.448991 (E_RNA) where: Base-Base interactions energy: -60.643 where: short stacking energy: -52.459 Base-Backbone interact. energy: 0.609 local terms energy: -128.415453 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -21.048 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: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -663.793142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.793142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.793142 (E_RNA) where: Base-Base interactions energy: -450.449 where: short stacking energy: -207.911 Base-Backbone interact. energy: -0.453 local terms energy: -212.891471 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -59.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -675.346994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.346994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.346994 (E_RNA) where: Base-Base interactions energy: -456.492 where: short stacking energy: -211.834 Base-Backbone interact. energy: -3.690 local terms energy: -215.164926 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -34.008 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: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -647.244864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.244864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.244864 (E_RNA) where: Base-Base interactions energy: -446.942 where: short stacking energy: -197.844 Base-Backbone interact. energy: -3.848 local terms energy: -196.455150 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -58.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -511.996438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.996438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.996438 (E_RNA) where: Base-Base interactions energy: -349.322 where: short stacking energy: -143.304 Base-Backbone interact. energy: 3.879 local terms energy: -166.553376 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -37.477 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -31.160 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: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -526.635029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.635029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.635029 (E_RNA) where: Base-Base interactions energy: -351.162 where: short stacking energy: -146.555 Base-Backbone interact. energy: -1.346 local terms energy: -174.127019 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -33.264 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: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -450.725659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.725659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.725659 (E_RNA) where: Base-Base interactions energy: -304.554 where: short stacking energy: -108.892 Base-Backbone interact. energy: 1.673 local terms energy: -147.844625 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -15.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -403.523554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.523554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.523554 (E_RNA) where: Base-Base interactions energy: -262.031 where: short stacking energy: -99.195 Base-Backbone interact. energy: -1.224 local terms energy: -140.269161 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -443.173869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.173869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.173869 (E_RNA) where: Base-Base interactions energy: -306.799 where: short stacking energy: -118.041 Base-Backbone interact. energy: 1.461 local terms energy: -137.836502 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -18.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -306.279521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.279521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.279521 (E_RNA) where: Base-Base interactions energy: -167.816 where: short stacking energy: -83.762 Base-Backbone interact. energy: -0.464 local terms energy: -137.999373 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -13.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -174.289825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.289825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.289825 (E_RNA) where: Base-Base interactions energy: -52.379 where: short stacking energy: -41.686 Base-Backbone interact. energy: -0.911 local terms energy: -120.999632 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: 8.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -682.778712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.778712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.778712 (E_RNA) where: Base-Base interactions energy: -466.341 where: short stacking energy: -209.986 Base-Backbone interact. energy: -1.510 local terms energy: -214.927285 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -27.723 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: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -645.114301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.114301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.114301 (E_RNA) where: Base-Base interactions energy: -425.761 where: short stacking energy: -196.747 Base-Backbone interact. energy: -0.527 local terms energy: -218.826651 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -62.410 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: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -660.984375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.984375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.984375 (E_RNA) where: Base-Base interactions energy: -452.329 where: short stacking energy: -203.948 Base-Backbone interact. energy: -0.495 local terms energy: -208.160580 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -64.711 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: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -538.543391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.543391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.543391 (E_RNA) where: Base-Base interactions energy: -362.113 where: short stacking energy: -165.173 Base-Backbone interact. energy: 0.196 local terms energy: -176.626971 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -511.505911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.505911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.505911 (E_RNA) where: Base-Base interactions energy: -341.608 where: short stacking energy: -138.773 Base-Backbone interact. energy: 2.282 local terms energy: -172.179468 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -449.306759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.306759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.306759 (E_RNA) where: Base-Base interactions energy: -294.753 where: short stacking energy: -124.795 Base-Backbone interact. energy: -1.358 local terms energy: -153.195289 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -431.665807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.665807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.665807 (E_RNA) where: Base-Base interactions energy: -265.866 where: short stacking energy: -115.974 Base-Backbone interact. energy: 0.977 local terms energy: -166.777224 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -32.471 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: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -390.230107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.230107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.230107 (E_RNA) where: Base-Base interactions energy: -242.891 where: short stacking energy: -92.220 Base-Backbone interact. energy: 0.628 local terms energy: -147.967134 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -17.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -296.539952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.539952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.539952 (E_RNA) where: Base-Base interactions energy: -160.854 where: short stacking energy: -89.281 Base-Backbone interact. energy: 2.154 local terms energy: -137.840259 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -11.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -171.869473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.869473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.869473 (E_RNA) where: Base-Base interactions energy: -57.743 where: short stacking energy: -37.350 Base-Backbone interact. energy: -0.698 local terms energy: -113.428323 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -3.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -694.146605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.146605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.146605 (E_RNA) where: Base-Base interactions energy: -475.513 where: short stacking energy: -216.489 Base-Backbone interact. energy: -0.765 local terms energy: -217.867868 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -66.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -667.827584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.827584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.827584 (E_RNA) where: Base-Base interactions energy: -448.401 where: short stacking energy: -198.167 Base-Backbone interact. energy: -1.022 local terms energy: -218.404718 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -63.393 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: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -651.637078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.637078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.637078 (E_RNA) where: Base-Base interactions energy: -443.538 where: short stacking energy: -209.027 Base-Backbone interact. energy: -0.369 local terms energy: -207.730089 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -67.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -555.173923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.173923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.173923 (E_RNA) where: Base-Base interactions energy: -366.373 where: short stacking energy: -152.645 Base-Backbone interact. energy: -0.870 local terms energy: -187.930923 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -511.377256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.377256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.377256 (E_RNA) where: Base-Base interactions energy: -337.123 where: short stacking energy: -152.989 Base-Backbone interact. energy: -0.877 local terms energy: -173.377217 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -441.135883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.135883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.135883 (E_RNA) where: Base-Base interactions energy: -270.710 where: short stacking energy: -117.072 Base-Backbone interact. energy: -0.042 local terms energy: -170.384028 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -24.366 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: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -438.684496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.684496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.684496 (E_RNA) where: Base-Base interactions energy: -291.295 where: short stacking energy: -125.461 Base-Backbone interact. energy: 1.708 local terms energy: -149.097527 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -30.161 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: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -372.901346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.901346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.901346 (E_RNA) where: Base-Base interactions energy: -242.589 where: short stacking energy: -113.540 Base-Backbone interact. energy: -0.732 local terms energy: -129.580316 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -296.204347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.204347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.204347 (E_RNA) where: Base-Base interactions energy: -154.401 where: short stacking energy: -87.787 Base-Backbone interact. energy: -0.381 local terms energy: -141.422324 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -13.279 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: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -177.648387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.648387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.648387 (E_RNA) where: Base-Base interactions energy: -80.327 where: short stacking energy: -56.529 Base-Backbone interact. energy: -0.963 local terms energy: -96.358586 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: 7.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -658.592098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.592098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.592098 (E_RNA) where: Base-Base interactions energy: -447.353 where: short stacking energy: -197.509 Base-Backbone interact. energy: -0.255 local terms energy: -210.984054 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -62.126 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: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -683.278955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.278955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.278955 (E_RNA) where: Base-Base interactions energy: -475.182 where: short stacking energy: -219.656 Base-Backbone interact. energy: 0.354 local terms energy: -208.451240 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -62.346 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: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -649.595364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.595364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.595364 (E_RNA) where: Base-Base interactions energy: -441.168 where: short stacking energy: -199.572 Base-Backbone interact. energy: -0.175 local terms energy: -208.252266 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -60.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -557.222543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.222543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.222543 (E_RNA) where: Base-Base interactions energy: -371.536 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.523 local terms energy: -185.163406 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -43.818 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: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -539.305155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.305155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.305155 (E_RNA) where: Base-Base interactions energy: -379.708 where: short stacking energy: -152.255 Base-Backbone interact. energy: 1.064 local terms energy: -160.661436 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -35.485 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: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -469.990065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.990065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.990065 (E_RNA) where: Base-Base interactions energy: -290.157 where: short stacking energy: -135.928 Base-Backbone interact. energy: -0.787 local terms energy: -179.045705 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -416.736204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.736204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.736204 (E_RNA) where: Base-Base interactions energy: -262.548 where: short stacking energy: -123.600 Base-Backbone interact. energy: -1.641 local terms energy: -152.547671 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -30.838 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: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -438.503790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.503790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.503790 (E_RNA) where: Base-Base interactions energy: -270.932 where: short stacking energy: -133.163 Base-Backbone interact. energy: 0.391 local terms energy: -167.963220 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -310.069975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.069975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.069975 (E_RNA) where: Base-Base interactions energy: -183.426 where: short stacking energy: -92.814 Base-Backbone interact. energy: 2.211 local terms energy: -128.855106 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -19.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -174.782373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.782373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.782373 (E_RNA) where: Base-Base interactions energy: -65.365 where: short stacking energy: -61.937 Base-Backbone interact. energy: -0.725 local terms energy: -108.692849 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: 5.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -674.562840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.562840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.562840 (E_RNA) where: Base-Base interactions energy: -450.146 where: short stacking energy: -199.983 Base-Backbone interact. energy: -3.204 local terms energy: -221.212837 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -62.242 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: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -671.447018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.447018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.447018 (E_RNA) where: Base-Base interactions energy: -438.140 where: short stacking energy: -207.831 Base-Backbone interact. energy: -0.368 local terms energy: -232.938639 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -63.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -681.726000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.726000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.726000 (E_RNA) where: Base-Base interactions energy: -465.150 where: short stacking energy: -207.728 Base-Backbone interact. energy: -1.552 local terms energy: -215.024057 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -63.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -573.532615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.532615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.532615 (E_RNA) where: Base-Base interactions energy: -396.780 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.617 local terms energy: -176.135757 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -540.437672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.437672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.437672 (E_RNA) where: Base-Base interactions energy: -347.336 where: short stacking energy: -152.074 Base-Backbone interact. energy: -0.847 local terms energy: -192.255080 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -490.579072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.579072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.579072 (E_RNA) where: Base-Base interactions energy: -318.254 where: short stacking energy: -143.831 Base-Backbone interact. energy: -0.458 local terms energy: -171.867294 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -448.426382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.426382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.426382 (E_RNA) where: Base-Base interactions energy: -293.664 where: short stacking energy: -125.867 Base-Backbone interact. energy: -1.416 local terms energy: -153.345760 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -25.862 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: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -421.450154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.450154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.450154 (E_RNA) where: Base-Base interactions energy: -259.364 where: short stacking energy: -106.801 Base-Backbone interact. energy: 1.624 local terms energy: -163.710592 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -24.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -300.336496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.336496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.336496 (E_RNA) where: Base-Base interactions energy: -172.324 where: short stacking energy: -90.380 Base-Backbone interact. energy: -0.302 local terms energy: -127.709861 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -14.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -171.487252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.487252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.487252 (E_RNA) where: Base-Base interactions energy: -61.534 where: short stacking energy: -61.734 Base-Backbone interact. energy: -0.434 local terms energy: -109.519505 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: 1.500 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: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -685.090051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.090051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.090051 (E_RNA) where: Base-Base interactions energy: -464.311 where: short stacking energy: -217.160 Base-Backbone interact. energy: -1.018 local terms energy: -219.760842 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -61.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -653.306375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.306375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.306375 (E_RNA) where: Base-Base interactions energy: -447.008 where: short stacking energy: -202.352 Base-Backbone interact. energy: -0.317 local terms energy: -205.982276 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -62.497 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -650.946637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.946637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.946637 (E_RNA) where: Base-Base interactions energy: -449.956 where: short stacking energy: -193.357 Base-Backbone interact. energy: 0.928 local terms energy: -201.918501 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -60.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -581.572397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.572397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.572397 (E_RNA) where: Base-Base interactions energy: -405.366 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.801 local terms energy: -175.405452 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -531.198327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.198327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.198327 (E_RNA) where: Base-Base interactions energy: -349.672 where: short stacking energy: -151.129 Base-Backbone interact. energy: -1.061 local terms energy: -180.466114 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -512.482247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.482247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.482247 (E_RNA) where: Base-Base interactions energy: -334.637 where: short stacking energy: -148.093 Base-Backbone interact. energy: 0.693 local terms energy: -178.537925 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -463.681486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.681486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.681486 (E_RNA) where: Base-Base interactions energy: -321.347 where: short stacking energy: -133.560 Base-Backbone interact. energy: -0.257 local terms energy: -142.077298 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -26.228 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: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -413.107238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.107238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.107238 (E_RNA) where: Base-Base interactions energy: -269.525 where: short stacking energy: -115.714 Base-Backbone interact. energy: -1.510 local terms energy: -142.072076 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -303.671428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.671428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.671428 (E_RNA) where: Base-Base interactions energy: -156.057 where: short stacking energy: -78.181 Base-Backbone interact. energy: 1.121 local terms energy: -148.735428 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -16.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -180.375571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.375571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.375571 (E_RNA) where: Base-Base interactions energy: -51.706 where: short stacking energy: -49.400 Base-Backbone interact. energy: 2.188 local terms energy: -130.857823 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -5.711 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: 339 Temperature: 0.900000 Total energy: -682.343504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.343504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.343504 (E_RNA) where: Base-Base interactions energy: -456.902 where: short stacking energy: -204.686 Base-Backbone interact. energy: -0.402 local terms energy: -225.040019 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -64.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -662.007503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.007503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.007503 (E_RNA) where: Base-Base interactions energy: -447.021 where: short stacking energy: -210.786 Base-Backbone interact. energy: -0.074 local terms energy: -214.913035 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -64.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -649.890375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.890375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.890375 (E_RNA) where: Base-Base interactions energy: -436.694 where: short stacking energy: -208.292 Base-Backbone interact. energy: -0.273 local terms energy: -212.923387 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -65.665 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: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -564.963195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.963195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.963195 (E_RNA) where: Base-Base interactions energy: -385.632 where: short stacking energy: -177.848 Base-Backbone interact. energy: -1.671 local terms energy: -177.659672 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -52.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -548.372615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.372615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.372615 (E_RNA) where: Base-Base interactions energy: -372.471 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.639 local terms energy: -175.261707 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -35.929 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: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -490.379021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.379021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.379021 (E_RNA) where: Base-Base interactions energy: -320.080 where: short stacking energy: -146.951 Base-Backbone interact. energy: -0.394 local terms energy: -169.904467 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -457.089805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.089805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.089805 (E_RNA) where: Base-Base interactions energy: -294.051 where: short stacking energy: -132.140 Base-Backbone interact. energy: -0.757 local terms energy: -162.281732 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -31.532 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: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -431.791248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.791248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.791248 (E_RNA) where: Base-Base interactions energy: -285.380 where: short stacking energy: -113.566 Base-Backbone interact. energy: 2.182 local terms energy: -148.592656 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -27.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -268.139844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.139844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.139844 (E_RNA) where: Base-Base interactions energy: -150.013 where: short stacking energy: -85.292 Base-Backbone interact. energy: -0.363 local terms energy: -117.764115 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -4.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -169.762199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.762199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.762199 (E_RNA) where: Base-Base interactions energy: -50.238 where: short stacking energy: -39.035 Base-Backbone interact. energy: 1.608 local terms energy: -121.132224 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: 5.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -685.008833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.008833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.008833 (E_RNA) where: Base-Base interactions energy: -452.176 where: short stacking energy: -206.333 Base-Backbone interact. energy: -0.314 local terms energy: -232.519750 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -70.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -667.734814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.734814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.734814 (E_RNA) where: Base-Base interactions energy: -449.658 where: short stacking energy: -205.036 Base-Backbone interact. energy: 1.698 local terms energy: -219.775241 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -66.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -661.136812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.136812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.136812 (E_RNA) where: Base-Base interactions energy: -450.693 where: short stacking energy: -211.882 Base-Backbone interact. energy: -1.517 local terms energy: -208.927034 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -63.977 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: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -568.139578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.139578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.139578 (E_RNA) where: Base-Base interactions energy: -377.757 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.342 local terms energy: -190.039901 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -529.639738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.639738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.639738 (E_RNA) where: Base-Base interactions energy: -355.981 where: short stacking energy: -158.332 Base-Backbone interact. energy: 4.001 local terms energy: -177.659306 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -489.294260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.294260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.294260 (E_RNA) where: Base-Base interactions energy: -315.297 where: short stacking energy: -156.555 Base-Backbone interact. energy: -1.167 local terms energy: -172.829637 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -44.179 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: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -458.004788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.004788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.004788 (E_RNA) where: Base-Base interactions energy: -310.591 where: short stacking energy: -135.204 Base-Backbone interact. energy: -0.411 local terms energy: -147.002847 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -444.463219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.463219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.463219 (E_RNA) where: Base-Base interactions energy: -295.899 where: short stacking energy: -137.752 Base-Backbone interact. energy: -1.968 local terms energy: -146.595832 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -285.382434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.382434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.382434 (E_RNA) where: Base-Base interactions energy: -148.806 where: short stacking energy: -82.178 Base-Backbone interact. energy: -1.672 local terms energy: -134.903984 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -7.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -163.971515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.971515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.971515 (E_RNA) where: Base-Base interactions energy: -61.794 where: short stacking energy: -49.156 Base-Backbone interact. energy: -0.599 local terms energy: -101.578278 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: 4.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -665.953792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.953792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.953792 (E_RNA) where: Base-Base interactions energy: -446.629 where: short stacking energy: -214.791 Base-Backbone interact. energy: -0.299 local terms energy: -219.025465 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -68.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -663.121850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.121850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.121850 (E_RNA) where: Base-Base interactions energy: -449.066 where: short stacking energy: -211.897 Base-Backbone interact. energy: -0.313 local terms energy: -213.743147 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -67.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -639.816553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.816553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.816553 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -191.134 Base-Backbone interact. energy: 1.302 local terms energy: -211.440231 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -57.760 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: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -550.591788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.591788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.591788 (E_RNA) where: Base-Base interactions energy: -367.971 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.196 local terms energy: -182.424617 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -39.372 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: 341 Temperature: 1.100000 Total energy: -526.047600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.047600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.047600 (E_RNA) where: Base-Base interactions energy: -359.997 where: short stacking energy: -147.851 Base-Backbone interact. energy: -3.134 local terms energy: -162.916340 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -478.169287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.169287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.169287 (E_RNA) where: Base-Base interactions energy: -330.848 where: short stacking energy: -134.271 Base-Backbone interact. energy: 0.750 local terms energy: -148.070564 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -452.582589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.582589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.582589 (E_RNA) where: Base-Base interactions energy: -299.748 where: short stacking energy: -126.662 Base-Backbone interact. energy: -0.504 local terms energy: -152.331185 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -24.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -417.567363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.567363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.567363 (E_RNA) where: Base-Base interactions energy: -278.308 where: short stacking energy: -109.220 Base-Backbone interact. energy: -0.179 local terms energy: -139.080747 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -25.544 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: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -286.084228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.084228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.084228 (E_RNA) where: Base-Base interactions energy: -155.740 where: short stacking energy: -94.042 Base-Backbone interact. energy: 0.461 local terms energy: -130.805309 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -17.815 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: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -166.869540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.869540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.869540 (E_RNA) where: Base-Base interactions energy: -62.687 where: short stacking energy: -51.971 Base-Backbone interact. energy: 5.212 local terms energy: -109.394602 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: 0.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -688.977899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.977899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.977899 (E_RNA) where: Base-Base interactions energy: -459.200 where: short stacking energy: -215.019 Base-Backbone interact. energy: -1.772 local terms energy: -228.005831 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -67.397 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: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -667.273791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.273791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.273791 (E_RNA) where: Base-Base interactions energy: -449.378 where: short stacking energy: -204.687 Base-Backbone interact. energy: -0.561 local terms energy: -217.334987 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -60.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -616.937208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.937208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.937208 (E_RNA) where: Base-Base interactions energy: -404.110 where: short stacking energy: -184.002 Base-Backbone interact. energy: -0.600 local terms energy: -212.227232 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -59.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -551.853530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.853530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.853530 (E_RNA) where: Base-Base interactions energy: -376.910 where: short stacking energy: -170.062 Base-Backbone interact. energy: -0.606 local terms energy: -174.337866 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -515.214525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.214525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.214525 (E_RNA) where: Base-Base interactions energy: -349.180 where: short stacking energy: -152.199 Base-Backbone interact. energy: -1.415 local terms energy: -164.619675 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -39.204 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: 342 Temperature: 1.150000 Total energy: -441.059883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.059883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.059883 (E_RNA) where: Base-Base interactions energy: -272.822 where: short stacking energy: -128.730 Base-Backbone interact. energy: -0.338 local terms energy: -167.899397 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -463.882280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.882280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.882280 (E_RNA) where: Base-Base interactions energy: -292.612 where: short stacking energy: -126.265 Base-Backbone interact. energy: 2.792 local terms energy: -174.061531 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -389.046404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.046404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.046404 (E_RNA) where: Base-Base interactions energy: -236.754 where: short stacking energy: -109.805 Base-Backbone interact. energy: -0.197 local terms energy: -152.095952 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -216.194589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.194589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.194589 (E_RNA) where: Base-Base interactions energy: -88.125 where: short stacking energy: -60.547 Base-Backbone interact. energy: 2.110 local terms energy: -130.179875 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -6.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -294.625151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.625151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.625151 (E_RNA) where: Base-Base interactions energy: -167.541 where: short stacking energy: -78.342 Base-Backbone interact. energy: 0.093 local terms energy: -127.177275 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -13.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -687.417089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.417089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.417089 (E_RNA) where: Base-Base interactions energy: -463.625 where: short stacking energy: -204.256 Base-Backbone interact. energy: -1.627 local terms energy: -222.165380 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -63.517 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: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -672.723983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.723983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.723983 (E_RNA) where: Base-Base interactions energy: -470.686 where: short stacking energy: -210.067 Base-Backbone interact. energy: -0.372 local terms energy: -201.665413 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -63.823 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: 343 Temperature: 1.000000 Total energy: -605.135502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.135502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.135502 (E_RNA) where: Base-Base interactions energy: -400.410 where: short stacking energy: -173.505 Base-Backbone interact. energy: -0.584 local terms energy: -204.141940 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -58.420 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: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -564.071454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.071454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.071454 (E_RNA) where: Base-Base interactions energy: -380.979 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.438 local terms energy: -182.653738 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -49.123 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: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -525.736600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.736600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.736600 (E_RNA) where: Base-Base interactions energy: -365.601 where: short stacking energy: -149.937 Base-Backbone interact. energy: -2.186 local terms energy: -157.949597 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -31.464 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: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -462.947277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.947277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.947277 (E_RNA) where: Base-Base interactions energy: -296.925 where: short stacking energy: -126.807 Base-Backbone interact. energy: -0.780 local terms energy: -165.242762 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -41.169 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: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -434.715662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.715662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.715662 (E_RNA) where: Base-Base interactions energy: -277.409 where: short stacking energy: -123.639 Base-Backbone interact. energy: 0.783 local terms energy: -158.089693 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -399.414261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.414261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.414261 (E_RNA) where: Base-Base interactions energy: -261.617 where: short stacking energy: -118.622 Base-Backbone interact. energy: 0.399 local terms energy: -138.195860 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -289.610751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.610751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.610751 (E_RNA) where: Base-Base interactions energy: -165.131 where: short stacking energy: -90.962 Base-Backbone interact. energy: -0.734 local terms energy: -123.745413 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -12.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -272.541262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.541262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.541262 (E_RNA) where: Base-Base interactions energy: -155.504 where: short stacking energy: -80.301 Base-Backbone interact. energy: -1.725 local terms energy: -115.312366 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -10.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -668.030495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.030495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.030495 (E_RNA) where: Base-Base interactions energy: -448.080 where: short stacking energy: -209.632 Base-Backbone interact. energy: -0.109 local terms energy: -219.841344 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -29.574 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: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -678.850915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.850915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.850915 (E_RNA) where: Base-Base interactions energy: -458.566 where: short stacking energy: -198.589 Base-Backbone interact. energy: -0.256 local terms energy: -220.029441 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -63.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -625.903381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.903381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.903381 (E_RNA) where: Base-Base interactions energy: -430.901 where: short stacking energy: -186.849 Base-Backbone interact. energy: -0.736 local terms energy: -194.266155 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -60.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -561.593772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.593772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.593772 (E_RNA) where: Base-Base interactions energy: -379.596 where: short stacking energy: -176.231 Base-Backbone interact. energy: -0.979 local terms energy: -181.018179 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -41.446 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: 344 Temperature: 1.100000 Total energy: -527.308331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.308331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.308331 (E_RNA) where: Base-Base interactions energy: -384.632 where: short stacking energy: -153.164 Base-Backbone interact. energy: -1.982 local terms energy: -140.694639 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -466.663068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.663068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.663068 (E_RNA) where: Base-Base interactions energy: -305.048 where: short stacking energy: -136.820 Base-Backbone interact. energy: -1.196 local terms energy: -160.418882 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -446.383679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.383679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.383679 (E_RNA) where: Base-Base interactions energy: -288.193 where: short stacking energy: -108.077 Base-Backbone interact. energy: -0.984 local terms energy: -157.206564 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -459.071583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.071583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.071583 (E_RNA) where: Base-Base interactions energy: -310.067 where: short stacking energy: -122.869 Base-Backbone interact. energy: -0.586 local terms energy: -148.418160 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -254.809033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.809033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.809033 (E_RNA) where: Base-Base interactions energy: -117.375 where: short stacking energy: -51.940 Base-Backbone interact. energy: 0.526 local terms energy: -137.960215 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -7.023 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: 344 Temperature: 1.350000 Total energy: -256.422965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.422965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.422965 (E_RNA) where: Base-Base interactions energy: -123.734 where: short stacking energy: -77.634 Base-Backbone interact. energy: -0.578 local terms energy: -132.110834 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -8.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -671.836313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.836313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.836313 (E_RNA) where: Base-Base interactions energy: -450.422 where: short stacking energy: -211.383 Base-Backbone interact. energy: 0.307 local terms energy: -221.721380 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -60.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -683.063242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.063242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.063242 (E_RNA) where: Base-Base interactions energy: -467.369 where: short stacking energy: -205.961 Base-Backbone interact. energy: -0.705 local terms energy: -214.988992 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -63.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -637.184325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.184325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.184325 (E_RNA) where: Base-Base interactions energy: -435.109 where: short stacking energy: -192.111 Base-Backbone interact. energy: -2.369 local terms energy: -199.706233 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -56.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -559.920246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.920246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.920246 (E_RNA) where: Base-Base interactions energy: -372.727 where: short stacking energy: -161.622 Base-Backbone interact. energy: -0.942 local terms energy: -186.251590 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -31.726 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: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -512.524150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.524150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.524150 (E_RNA) where: Base-Base interactions energy: -364.814 where: short stacking energy: -148.468 Base-Backbone interact. energy: 1.144 local terms energy: -148.854427 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -452.199584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.199584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.199584 (E_RNA) where: Base-Base interactions energy: -292.915 where: short stacking energy: -119.328 Base-Backbone interact. energy: -1.775 local terms energy: -157.509757 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -459.148601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.148601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.148601 (E_RNA) where: Base-Base interactions energy: -294.449 where: short stacking energy: -116.870 Base-Backbone interact. energy: 0.216 local terms energy: -164.915555 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -28.285 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: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -434.533128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.533128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.533128 (E_RNA) where: Base-Base interactions energy: -295.069 where: short stacking energy: -142.905 Base-Backbone interact. energy: 0.062 local terms energy: -139.526120 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -32.106 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: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -225.807896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.807896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.807896 (E_RNA) where: Base-Base interactions energy: -101.429 where: short stacking energy: -77.424 Base-Backbone interact. energy: -0.478 local terms energy: -123.900303 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -14.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -286.122873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.122873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.122873 (E_RNA) where: Base-Base interactions energy: -149.235 where: short stacking energy: -88.802 Base-Backbone interact. energy: -1.389 local terms energy: -135.499048 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -11.161 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: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -682.441529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.441529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.441529 (E_RNA) where: Base-Base interactions energy: -470.973 where: short stacking energy: -207.595 Base-Backbone interact. energy: -0.269 local terms energy: -211.199331 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -60.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -665.865744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.865744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.865744 (E_RNA) where: Base-Base interactions energy: -448.210 where: short stacking energy: -201.079 Base-Backbone interact. energy: -0.765 local terms energy: -216.890605 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -43.197 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -56.151 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: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -579.767699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.767699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.767699 (E_RNA) where: Base-Base interactions energy: -384.811 where: short stacking energy: -166.218 Base-Backbone interact. energy: -1.909 local terms energy: -193.047479 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -625.304774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.304774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.304774 (E_RNA) where: Base-Base interactions energy: -426.382 where: short stacking energy: -200.556 Base-Backbone interact. energy: -0.222 local terms energy: -198.700930 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -55.863 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: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -511.482100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.482100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.482100 (E_RNA) where: Base-Base interactions energy: -346.011 where: short stacking energy: -149.608 Base-Backbone interact. energy: -0.419 local terms energy: -165.051966 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -464.115365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.115365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.115365 (E_RNA) where: Base-Base interactions energy: -294.726 where: short stacking energy: -134.693 Base-Backbone interact. energy: -1.552 local terms energy: -167.837449 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -457.304336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.304336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.304336 (E_RNA) where: Base-Base interactions energy: -296.743 where: short stacking energy: -125.105 Base-Backbone interact. energy: 0.342 local terms energy: -160.903456 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -410.386535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.386535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.386535 (E_RNA) where: Base-Base interactions energy: -261.102 where: short stacking energy: -116.288 Base-Backbone interact. energy: -0.547 local terms energy: -148.737009 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -271.159385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.159385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.159385 (E_RNA) where: Base-Base interactions energy: -144.450 where: short stacking energy: -71.627 Base-Backbone interact. energy: -1.975 local terms energy: -124.734996 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -181.804919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.804919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.804919 (E_RNA) where: Base-Base interactions energy: -71.009 where: short stacking energy: -68.595 Base-Backbone interact. energy: 0.292 local terms energy: -111.087839 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -3.485 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: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -676.288574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.288574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.288574 (E_RNA) where: Base-Base interactions energy: -463.483 where: short stacking energy: -208.338 Base-Backbone interact. energy: -1.488 local terms energy: -211.317743 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -60.281 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: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -672.081055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.081055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.081055 (E_RNA) where: Base-Base interactions energy: -466.344 where: short stacking energy: -209.946 Base-Backbone interact. energy: -1.437 local terms energy: -204.300619 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -63.126 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: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -592.427762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.427762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.427762 (E_RNA) where: Base-Base interactions energy: -386.428 where: short stacking energy: -173.215 Base-Backbone interact. energy: -1.869 local terms energy: -204.130775 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -56.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -611.848821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.848821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.848821 (E_RNA) where: Base-Base interactions energy: -418.448 where: short stacking energy: -177.826 Base-Backbone interact. energy: -0.750 local terms energy: -192.650916 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -61.411 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: 347 Temperature: 1.100000 Total energy: -522.124423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.124423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.124423 (E_RNA) where: Base-Base interactions energy: -366.513 where: short stacking energy: -156.025 Base-Backbone interact. energy: -1.219 local terms energy: -154.392150 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -32.098 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: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -439.094032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.094032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.094032 (E_RNA) where: Base-Base interactions energy: -274.806 where: short stacking energy: -131.712 Base-Backbone interact. energy: -2.505 local terms energy: -161.782955 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -430.343549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.343549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.343549 (E_RNA) where: Base-Base interactions energy: -295.180 where: short stacking energy: -112.438 Base-Backbone interact. energy: 1.892 local terms energy: -137.055275 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -28.271 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: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -396.056901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.056901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.056901 (E_RNA) where: Base-Base interactions energy: -270.698 where: short stacking energy: -115.389 Base-Backbone interact. energy: 0.032 local terms energy: -125.390854 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -14.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -250.586842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.586842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.586842 (E_RNA) where: Base-Base interactions energy: -138.618 where: short stacking energy: -81.076 Base-Backbone interact. energy: -1.656 local terms energy: -110.312872 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -6.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -170.660816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.660816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.660816 (E_RNA) where: Base-Base interactions energy: -55.594 where: short stacking energy: -48.385 Base-Backbone interact. energy: -1.298 local terms energy: -113.768710 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -19.667 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: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -685.716260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.716260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.716260 (E_RNA) where: Base-Base interactions energy: -464.796 where: short stacking energy: -210.062 Base-Backbone interact. energy: -0.613 local terms energy: -220.307726 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -64.380 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: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -667.072514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.072514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.072514 (E_RNA) where: Base-Base interactions energy: -460.810 where: short stacking energy: -211.695 Base-Backbone interact. energy: -0.364 local terms energy: -205.897869 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -62.914 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: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -620.095128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.095128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.095128 (E_RNA) where: Base-Base interactions energy: -413.569 where: short stacking energy: -191.738 Base-Backbone interact. energy: -1.259 local terms energy: -205.266637 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -61.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -561.327954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.327954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.327954 (E_RNA) where: Base-Base interactions energy: -377.993 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.745 local terms energy: -182.589908 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -538.326349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.326349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.326349 (E_RNA) where: Base-Base interactions energy: -354.502 where: short stacking energy: -147.254 Base-Backbone interact. energy: -1.254 local terms energy: -182.570335 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -430.711665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.711665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.711665 (E_RNA) where: Base-Base interactions energy: -272.222 where: short stacking energy: -121.424 Base-Backbone interact. energy: -1.957 local terms energy: -156.532477 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -461.797483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.797483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.797483 (E_RNA) where: Base-Base interactions energy: -308.369 where: short stacking energy: -132.399 Base-Backbone interact. energy: 0.568 local terms energy: -153.996529 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -33.819 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: 348 Temperature: 1.250000 Total energy: -399.367091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.367091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.367091 (E_RNA) where: Base-Base interactions energy: -245.481 where: short stacking energy: -104.798 Base-Backbone interact. energy: 0.950 local terms energy: -154.835777 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -264.739738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.739738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.739738 (E_RNA) where: Base-Base interactions energy: -153.461 where: short stacking energy: -87.812 Base-Backbone interact. energy: -0.499 local terms energy: -110.779559 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -10.198 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: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -182.655739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.655739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.655739 (E_RNA) where: Base-Base interactions energy: -57.883 where: short stacking energy: -52.644 Base-Backbone interact. energy: -0.531 local terms energy: -124.241368 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -688.847638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.847638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.847638 (E_RNA) where: Base-Base interactions energy: -465.299 where: short stacking energy: -221.157 Base-Backbone interact. energy: -0.774 local terms energy: -222.774516 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -64.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -678.802314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.802314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.802314 (E_RNA) where: Base-Base interactions energy: -468.414 where: short stacking energy: -209.150 Base-Backbone interact. energy: -0.441 local terms energy: -209.947307 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -64.180 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: 349 Temperature: 1.000000 Total energy: -622.905340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.905340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.905340 (E_RNA) where: Base-Base interactions energy: -430.772 where: short stacking energy: -189.628 Base-Backbone interact. energy: -0.824 local terms energy: -191.309692 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -55.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -565.083049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.083049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.083049 (E_RNA) where: Base-Base interactions energy: -391.036 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.699 local terms energy: -173.347549 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -535.457811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.457811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.457811 (E_RNA) where: Base-Base interactions energy: -366.801 where: short stacking energy: -164.586 Base-Backbone interact. energy: -1.324 local terms energy: -167.333105 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -485.481465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.481465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.481465 (E_RNA) where: Base-Base interactions energy: -322.732 where: short stacking energy: -144.437 Base-Backbone interact. energy: 0.706 local terms energy: -163.455428 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -413.243156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.243156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.243156 (E_RNA) where: Base-Base interactions energy: -257.104 where: short stacking energy: -128.393 Base-Backbone interact. energy: -1.335 local terms energy: -154.804023 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -408.441352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.441352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.441352 (E_RNA) where: Base-Base interactions energy: -256.460 where: short stacking energy: -108.619 Base-Backbone interact. energy: -1.227 local terms energy: -150.754355 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -287.097210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.097210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.097210 (E_RNA) where: Base-Base interactions energy: -152.479 where: short stacking energy: -88.468 Base-Backbone interact. energy: -0.609 local terms energy: -134.008935 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -9.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -173.543464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.543464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.543464 (E_RNA) where: Base-Base interactions energy: -80.260 where: short stacking energy: -44.963 Base-Backbone interact. energy: 1.269 local terms energy: -94.552335 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: 6.340 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: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -697.894734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.894734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.894734 (E_RNA) where: Base-Base interactions energy: -460.277 where: short stacking energy: -212.817 Base-Backbone interact. energy: -1.981 local terms energy: -235.636632 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -65.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -652.779749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.779749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.779749 (E_RNA) where: Base-Base interactions energy: -434.044 where: short stacking energy: -204.684 Base-Backbone interact. energy: 1.820 local terms energy: -220.556119 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -66.477 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: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -604.683821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.683821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.683821 (E_RNA) where: Base-Base interactions energy: -416.440 where: short stacking energy: -181.207 Base-Backbone interact. energy: -1.146 local terms energy: -187.097375 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -50.827 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: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -563.663191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.663191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.663191 (E_RNA) where: Base-Base interactions energy: -378.780 where: short stacking energy: -171.097 Base-Backbone interact. energy: -1.628 local terms energy: -183.255867 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -521.070281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.070281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.070281 (E_RNA) where: Base-Base interactions energy: -349.885 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.812 local terms energy: -170.373350 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -518.839072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.839072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.839072 (E_RNA) where: Base-Base interactions energy: -348.076 where: short stacking energy: -148.782 Base-Backbone interact. energy: -0.787 local terms energy: -169.975525 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -381.356794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.356794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.356794 (E_RNA) where: Base-Base interactions energy: -240.329 where: short stacking energy: -109.049 Base-Backbone interact. energy: -0.051 local terms energy: -140.976442 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -403.918545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.918545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.918545 (E_RNA) where: Base-Base interactions energy: -249.544 where: short stacking energy: -111.881 Base-Backbone interact. energy: -0.582 local terms energy: -153.792587 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -254.849020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.849020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.849020 (E_RNA) where: Base-Base interactions energy: -137.504 where: short stacking energy: -78.512 Base-Backbone interact. energy: -0.197 local terms energy: -117.147443 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -15.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -168.273211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.273211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.273211 (E_RNA) where: Base-Base interactions energy: -62.891 where: short stacking energy: -51.777 Base-Backbone interact. energy: -2.125 local terms energy: -103.257787 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: 0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -687.710423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.710423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.710423 (E_RNA) where: Base-Base interactions energy: -460.047 where: short stacking energy: -218.323 Base-Backbone interact. energy: -1.224 local terms energy: -226.439656 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -69.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -644.849480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.849480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.849480 (E_RNA) where: Base-Base interactions energy: -436.517 where: short stacking energy: -203.207 Base-Backbone interact. energy: -0.526 local terms energy: -207.806751 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -26.632 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: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -616.701225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.701225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.701225 (E_RNA) where: Base-Base interactions energy: -415.044 where: short stacking energy: -182.949 Base-Backbone interact. energy: -1.001 local terms energy: -200.656501 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -52.923 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: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -539.349604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.349604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.349604 (E_RNA) where: Base-Base interactions energy: -364.645 where: short stacking energy: -155.392 Base-Backbone interact. energy: -1.678 local terms energy: -173.026803 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -551.515012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.515012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.515012 (E_RNA) where: Base-Base interactions energy: -368.569 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.722 local terms energy: -182.223722 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -30.008 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: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -508.734363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.734363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.734363 (E_RNA) where: Base-Base interactions energy: -341.613 where: short stacking energy: -134.653 Base-Backbone interact. energy: -0.987 local terms energy: -166.134109 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -449.893473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.893473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.893473 (E_RNA) where: Base-Base interactions energy: -288.279 where: short stacking energy: -139.821 Base-Backbone interact. energy: 0.913 local terms energy: -162.527881 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -400.293974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.293974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.293974 (E_RNA) where: Base-Base interactions energy: -260.323 where: short stacking energy: -119.247 Base-Backbone interact. energy: -0.337 local terms energy: -139.634316 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -21.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -215.700595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.700595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.700595 (E_RNA) where: Base-Base interactions energy: -95.786 where: short stacking energy: -72.154 Base-Backbone interact. energy: -0.427 local terms energy: -119.487411 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -1.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -187.705071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.705071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.705071 (E_RNA) where: Base-Base interactions energy: -68.775 where: short stacking energy: -57.382 Base-Backbone interact. energy: 3.130 local terms energy: -122.060140 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -700.881908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.881908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.881908 (E_RNA) where: Base-Base interactions energy: -478.792 where: short stacking energy: -216.868 Base-Backbone interact. energy: 1.949 local terms energy: -224.038024 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -67.585 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: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -661.547012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.547012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.547012 (E_RNA) where: Base-Base interactions energy: -439.929 where: short stacking energy: -203.175 Base-Backbone interact. energy: -0.016 local terms energy: -221.602318 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -67.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -620.074613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.074613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.074613 (E_RNA) where: Base-Base interactions energy: -414.369 where: short stacking energy: -202.388 Base-Backbone interact. energy: -1.679 local terms energy: -204.026495 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -59.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -527.144404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.144404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.144404 (E_RNA) where: Base-Base interactions energy: -346.656 where: short stacking energy: -149.850 Base-Backbone interact. energy: -2.573 local terms energy: -177.915620 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -539.781759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.781759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.781759 (E_RNA) where: Base-Base interactions energy: -361.975 where: short stacking energy: -150.829 Base-Backbone interact. energy: -1.259 local terms energy: -176.547774 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -509.412657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.412657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.412657 (E_RNA) where: Base-Base interactions energy: -349.436 where: short stacking energy: -145.413 Base-Backbone interact. energy: -1.832 local terms energy: -158.144745 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -429.262990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.262990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.262990 (E_RNA) where: Base-Base interactions energy: -267.270 where: short stacking energy: -114.413 Base-Backbone interact. energy: -0.736 local terms energy: -161.257032 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -31.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -378.786619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.786619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.786619 (E_RNA) where: Base-Base interactions energy: -235.451 where: short stacking energy: -102.873 Base-Backbone interact. energy: 4.451 local terms energy: -147.787392 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -17.366 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: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -188.779630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.779630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.779630 (E_RNA) where: Base-Base interactions energy: -76.555 where: short stacking energy: -59.761 Base-Backbone interact. energy: -0.699 local terms energy: -111.524978 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: 4.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -177.161844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.161844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.161844 (E_RNA) where: Base-Base interactions energy: -61.079 where: short stacking energy: -43.354 Base-Backbone interact. energy: -1.308 local terms energy: -114.774779 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: 5.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -695.565677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.565677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.565677 (E_RNA) where: Base-Base interactions energy: -476.778 where: short stacking energy: -218.013 Base-Backbone interact. energy: -0.499 local terms energy: -218.288810 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -63.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -644.248905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.248905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.248905 (E_RNA) where: Base-Base interactions energy: -422.343 where: short stacking energy: -201.689 Base-Backbone interact. energy: -4.238 local terms energy: -217.668263 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -64.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -642.660349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.660349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.660349 (E_RNA) where: Base-Base interactions energy: -440.370 where: short stacking energy: -205.514 Base-Backbone interact. energy: -0.445 local terms energy: -201.845650 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -62.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -580.422291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.422291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.422291 (E_RNA) where: Base-Base interactions energy: -389.700 where: short stacking energy: -170.596 Base-Backbone interact. energy: 2.273 local terms energy: -192.994529 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -523.619670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.619670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.619670 (E_RNA) where: Base-Base interactions energy: -349.984 where: short stacking energy: -142.491 Base-Backbone interact. energy: -0.622 local terms energy: -173.013640 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -22.142 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: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -454.720911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.720911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.720911 (E_RNA) where: Base-Base interactions energy: -277.986 where: short stacking energy: -138.092 Base-Backbone interact. energy: -0.779 local terms energy: -175.955788 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -490.853455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.853455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.853455 (E_RNA) where: Base-Base interactions energy: -336.278 where: short stacking energy: -140.635 Base-Backbone interact. energy: 1.634 local terms energy: -156.210132 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -409.857791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.857791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.857791 (E_RNA) where: Base-Base interactions energy: -270.417 where: short stacking energy: -105.194 Base-Backbone interact. energy: 3.081 local terms energy: -142.521938 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -15.786 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: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -199.553311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.553311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.553311 (E_RNA) where: Base-Base interactions energy: -70.044 where: short stacking energy: -64.932 Base-Backbone interact. energy: -0.449 local terms energy: -129.060413 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -9.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -179.121930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.121930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.121930 (E_RNA) where: Base-Base interactions energy: -80.644 where: short stacking energy: -55.860 Base-Backbone interact. energy: -1.679 local terms energy: -96.799313 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: 7.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -702.220666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.220666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.220666 (E_RNA) where: Base-Base interactions energy: -475.355 where: short stacking energy: -214.702 Base-Backbone interact. energy: -0.854 local terms energy: -226.011919 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -67.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -652.254725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.254725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.254725 (E_RNA) where: Base-Base interactions energy: -430.539 where: short stacking energy: -205.865 Base-Backbone interact. energy: -0.972 local terms energy: -220.744068 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -63.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -654.081467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.081467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.081467 (E_RNA) where: Base-Base interactions energy: -444.312 where: short stacking energy: -205.602 Base-Backbone interact. energy: -0.668 local terms energy: -209.101936 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -38.349 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -59.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -579.462163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.462163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.462163 (E_RNA) where: Base-Base interactions energy: -391.231 where: short stacking energy: -163.698 Base-Backbone interact. energy: -1.443 local terms energy: -186.787607 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -518.316299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.316299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.316299 (E_RNA) where: Base-Base interactions energy: -363.082 where: short stacking energy: -151.140 Base-Backbone interact. energy: -0.209 local terms energy: -155.024584 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -39.559 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: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -473.679248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.679248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.679248 (E_RNA) where: Base-Base interactions energy: -304.106 where: short stacking energy: -138.155 Base-Backbone interact. energy: 0.880 local terms energy: -170.453380 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -465.909254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.909254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.909254 (E_RNA) where: Base-Base interactions energy: -310.058 where: short stacking energy: -119.297 Base-Backbone interact. energy: 0.888 local terms energy: -156.739387 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -364.571909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.571909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.571909 (E_RNA) where: Base-Base interactions energy: -242.676 where: short stacking energy: -102.256 Base-Backbone interact. energy: 0.274 local terms energy: -122.169999 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -14.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -186.080655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.080655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.080655 (E_RNA) where: Base-Base interactions energy: -75.676 where: short stacking energy: -48.400 Base-Backbone interact. energy: 4.296 local terms energy: -114.699925 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: 0.848 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: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -204.715480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.715480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.715480 (E_RNA) where: Base-Base interactions energy: -115.818 where: short stacking energy: -77.543 Base-Backbone interact. energy: 2.504 local terms energy: -91.402030 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -3.640 tors. eta vs tors. theta energy: -5.151 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: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -710.664227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.664227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.664227 (E_RNA) where: Base-Base interactions energy: -474.772 where: short stacking energy: -220.760 Base-Backbone interact. energy: -3.767 local terms energy: -232.124872 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -68.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -658.814548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.814548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.814548 (E_RNA) where: Base-Base interactions energy: -437.987 where: short stacking energy: -207.374 Base-Backbone interact. energy: 0.562 local terms energy: -221.389546 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -61.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -623.741385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.741385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.741385 (E_RNA) where: Base-Base interactions energy: -409.703 where: short stacking energy: -188.500 Base-Backbone interact. energy: -2.560 local terms energy: -211.478920 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -58.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -570.831673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.831673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.831673 (E_RNA) where: Base-Base interactions energy: -380.536 where: short stacking energy: -168.397 Base-Backbone interact. energy: -1.188 local terms energy: -189.107340 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -49.344 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: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -544.269255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.269255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.269255 (E_RNA) where: Base-Base interactions energy: -372.485 where: short stacking energy: -155.946 Base-Backbone interact. energy: -0.476 local terms energy: -171.308451 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -38.230 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: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -452.134437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.134437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.134437 (E_RNA) where: Base-Base interactions energy: -313.647 where: short stacking energy: -132.014 Base-Backbone interact. energy: -0.897 local terms energy: -137.591245 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -446.230807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.230807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.230807 (E_RNA) where: Base-Base interactions energy: -283.810 where: short stacking energy: -133.668 Base-Backbone interact. energy: 0.348 local terms energy: -162.768874 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -30.953 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: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -349.301397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.301397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.301397 (E_RNA) where: Base-Base interactions energy: -220.049 where: short stacking energy: -90.559 Base-Backbone interact. energy: 4.660 local terms energy: -133.912351 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -17.915 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: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -197.494839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.494839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.494839 (E_RNA) where: Base-Base interactions energy: -62.090 where: short stacking energy: -58.904 Base-Backbone interact. energy: -0.935 local terms energy: -134.469331 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -11.321 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: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -208.401350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.401350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.401350 (E_RNA) where: Base-Base interactions energy: -98.035 where: short stacking energy: -57.610 Base-Backbone interact. energy: 1.398 local terms energy: -111.765063 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: 3.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -684.760071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.760071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.760071 (E_RNA) where: Base-Base interactions energy: -448.064 where: short stacking energy: -210.248 Base-Backbone interact. energy: -0.017 local terms energy: -236.679452 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -68.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -677.383234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.383234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.383234 (E_RNA) where: Base-Base interactions energy: -463.564 where: short stacking energy: -208.597 Base-Backbone interact. energy: -1.250 local terms energy: -212.569655 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -65.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -634.875861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.875861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.875861 (E_RNA) where: Base-Base interactions energy: -430.588 where: short stacking energy: -183.163 Base-Backbone interact. energy: -0.630 local terms energy: -203.657499 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -60.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -585.511839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.511839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.511839 (E_RNA) where: Base-Base interactions energy: -393.017 where: short stacking energy: -176.002 Base-Backbone interact. energy: -1.652 local terms energy: -190.842853 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -537.232426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.232426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.232426 (E_RNA) where: Base-Base interactions energy: -355.264 where: short stacking energy: -160.388 Base-Backbone interact. energy: 0.465 local terms energy: -182.432837 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -44.615 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: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -453.894758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.894758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.894758 (E_RNA) where: Base-Base interactions energy: -302.646 where: short stacking energy: -138.175 Base-Backbone interact. energy: 3.141 local terms energy: -154.389650 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -23.928 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: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -366.671965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.671965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.671965 (E_RNA) where: Base-Base interactions energy: -219.506 where: short stacking energy: -106.547 Base-Backbone interact. energy: 1.883 local terms energy: -149.048660 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -436.724996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.724996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.724996 (E_RNA) where: Base-Base interactions energy: -263.998 where: short stacking energy: -133.839 Base-Backbone interact. energy: 2.009 local terms energy: -174.735558 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -201.262028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.262028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.262028 (E_RNA) where: Base-Base interactions energy: -78.968 where: short stacking energy: -43.618 Base-Backbone interact. energy: 0.511 local terms energy: -122.805656 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: 8.124 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: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -173.755081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.755081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.755081 (E_RNA) where: Base-Base interactions energy: -80.091 where: short stacking energy: -65.933 Base-Backbone interact. energy: 0.212 local terms energy: -93.876787 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -8.376 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: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -665.086639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.086639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.086639 (E_RNA) where: Base-Base interactions energy: -446.113 where: short stacking energy: -214.828 Base-Backbone interact. energy: -0.113 local terms energy: -218.861034 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -64.866 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: 357 Temperature: 0.950000 Total energy: -659.711707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.711707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.711707 (E_RNA) where: Base-Base interactions energy: -444.048 where: short stacking energy: -199.335 Base-Backbone interact. energy: 0.409 local terms energy: -216.073426 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -62.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -659.200451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.200451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.200451 (E_RNA) where: Base-Base interactions energy: -444.503 where: short stacking energy: -193.640 Base-Backbone interact. energy: 1.338 local terms energy: -216.035173 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -62.594 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: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -546.931214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.931214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.931214 (E_RNA) where: Base-Base interactions energy: -371.610 where: short stacking energy: -147.401 Base-Backbone interact. energy: -0.214 local terms energy: -175.106671 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -552.424669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.424669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.424669 (E_RNA) where: Base-Base interactions energy: -374.020 where: short stacking energy: -155.623 Base-Backbone interact. energy: -1.364 local terms energy: -177.040665 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -437.738317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.738317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.738317 (E_RNA) where: Base-Base interactions energy: -296.155 where: short stacking energy: -114.105 Base-Backbone interact. energy: 1.091 local terms energy: -142.673786 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -23.341 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: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -380.882180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.882180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.882180 (E_RNA) where: Base-Base interactions energy: -240.024 where: short stacking energy: -108.954 Base-Backbone interact. energy: -0.928 local terms energy: -139.930755 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -18.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -426.735973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.735973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.735973 (E_RNA) where: Base-Base interactions energy: -266.119 where: short stacking energy: -132.028 Base-Backbone interact. energy: 1.284 local terms energy: -161.901189 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -171.242356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.242356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.242356 (E_RNA) where: Base-Base interactions energy: -49.836 where: short stacking energy: -48.056 Base-Backbone interact. energy: -1.212 local terms energy: -120.193523 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: 3.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -187.661003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.661003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.661003 (E_RNA) where: Base-Base interactions energy: -73.482 where: short stacking energy: -65.179 Base-Backbone interact. energy: -0.560 local terms energy: -113.618946 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -4.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -669.947027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.947027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.947027 (E_RNA) where: Base-Base interactions energy: -462.890 where: short stacking energy: -213.476 Base-Backbone interact. energy: 0.336 local terms energy: -207.392721 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -65.552 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: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -640.425443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.425443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.425443 (E_RNA) where: Base-Base interactions energy: -429.092 where: short stacking energy: -202.613 Base-Backbone interact. energy: 0.601 local terms energy: -211.934333 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -62.076 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: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -657.705852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.705852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.705852 (E_RNA) where: Base-Base interactions energy: -446.482 where: short stacking energy: -199.572 Base-Backbone interact. energy: -0.952 local terms energy: -210.271350 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -61.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -562.250328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.250328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.250328 (E_RNA) where: Base-Base interactions energy: -379.768 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.680 local terms energy: -181.801973 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -565.405811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.405811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.405811 (E_RNA) where: Base-Base interactions energy: -391.769 where: short stacking energy: -165.695 Base-Backbone interact. energy: -1.111 local terms energy: -172.525523 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -46.189 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: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -441.760850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.760850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.760850 (E_RNA) where: Base-Base interactions energy: -296.505 where: short stacking energy: -117.742 Base-Backbone interact. energy: -1.514 local terms energy: -143.741875 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -434.911484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.911484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.911484 (E_RNA) where: Base-Base interactions energy: -272.830 where: short stacking energy: -132.445 Base-Backbone interact. energy: -0.309 local terms energy: -161.772245 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -361.372502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.372502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.372502 (E_RNA) where: Base-Base interactions energy: -228.913 where: short stacking energy: -90.379 Base-Backbone interact. energy: -1.170 local terms energy: -131.289179 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -8.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -204.881133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.881133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.881133 (E_RNA) where: Base-Base interactions energy: -81.272 where: short stacking energy: -80.221 Base-Backbone interact. energy: 3.667 local terms energy: -127.276023 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -6.864 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: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -162.306786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.306786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.306786 (E_RNA) where: Base-Base interactions energy: -69.196 where: short stacking energy: -52.742 Base-Backbone interact. energy: 0.186 local terms energy: -93.297150 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: 8.744 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: 359 Temperature: 0.900000 Total energy: -678.538643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.538643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.538643 (E_RNA) where: Base-Base interactions energy: -464.041 where: short stacking energy: -205.604 Base-Backbone interact. energy: -0.929 local terms energy: -213.568375 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -64.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -644.376839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.376839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.376839 (E_RNA) where: Base-Base interactions energy: -428.557 where: short stacking energy: -197.208 Base-Backbone interact. energy: -1.486 local terms energy: -214.334139 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -63.391 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: 359 Temperature: 1.000000 Total energy: -650.853391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.853391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.853391 (E_RNA) where: Base-Base interactions energy: -439.035 where: short stacking energy: -196.705 Base-Backbone interact. energy: -2.458 local terms energy: -209.360172 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -63.947 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: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -555.037830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.037830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.037830 (E_RNA) where: Base-Base interactions energy: -365.512 where: short stacking energy: -175.652 Base-Backbone interact. energy: -2.330 local terms energy: -187.195284 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -47.281 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: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -552.381629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.381629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.381629 (E_RNA) where: Base-Base interactions energy: -364.435 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.794 local terms energy: -187.153556 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -458.122937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.122937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.122937 (E_RNA) where: Base-Base interactions energy: -303.215 where: short stacking energy: -119.715 Base-Backbone interact. energy: -2.513 local terms energy: -152.394446 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -413.955583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.955583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.955583 (E_RNA) where: Base-Base interactions energy: -275.145 where: short stacking energy: -119.334 Base-Backbone interact. energy: 0.564 local terms energy: -139.374904 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -20.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -384.071021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.071021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.071021 (E_RNA) where: Base-Base interactions energy: -247.037 where: short stacking energy: -100.707 Base-Backbone interact. energy: -0.586 local terms energy: -136.448755 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -213.497746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.497746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.497746 (E_RNA) where: Base-Base interactions energy: -91.107 where: short stacking energy: -69.981 Base-Backbone interact. energy: -1.038 local terms energy: -121.353100 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -197.513958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.513958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.513958 (E_RNA) where: Base-Base interactions energy: -71.577 where: short stacking energy: -58.284 Base-Backbone interact. energy: 1.649 local terms energy: -127.586512 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -3.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -680.045459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.045459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.045459 (E_RNA) where: Base-Base interactions energy: -462.372 where: short stacking energy: -214.207 Base-Backbone interact. energy: -0.636 local terms energy: -217.037341 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -63.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -656.292627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.292627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.292627 (E_RNA) where: Base-Base interactions energy: -442.372 where: short stacking energy: -212.255 Base-Backbone interact. energy: -0.343 local terms energy: -213.576771 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -61.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -665.038771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.038771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.038771 (E_RNA) where: Base-Base interactions energy: -451.223 where: short stacking energy: -196.364 Base-Backbone interact. energy: -4.201 local terms energy: -209.614829 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -63.761 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: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -590.044702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.044702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.044702 (E_RNA) where: Base-Base interactions energy: -389.553 where: short stacking energy: -177.695 Base-Backbone interact. energy: -1.465 local terms energy: -199.026717 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -57.414 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: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -550.376719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.376719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.376719 (E_RNA) where: Base-Base interactions energy: -364.229 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.506 local terms energy: -185.641664 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -486.660701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.660701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.660701 (E_RNA) where: Base-Base interactions energy: -319.010 where: short stacking energy: -129.685 Base-Backbone interact. energy: -2.194 local terms energy: -165.456761 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -30.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -441.885921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.885921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.885921 (E_RNA) where: Base-Base interactions energy: -267.806 where: short stacking energy: -129.834 Base-Backbone interact. energy: 2.258 local terms energy: -176.337594 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -28.582 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: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -379.056555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.056555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.056555 (E_RNA) where: Base-Base interactions energy: -246.227 where: short stacking energy: -102.855 Base-Backbone interact. energy: -1.297 local terms energy: -131.532229 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -17.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -180.907115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.907115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.907115 (E_RNA) where: Base-Base interactions energy: -62.570 where: short stacking energy: -51.718 Base-Backbone interact. energy: 2.105 local terms energy: -120.442399 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: 4.502 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: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -171.789035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.789035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.789035 (E_RNA) where: Base-Base interactions energy: -50.658 where: short stacking energy: -50.545 Base-Backbone interact. energy: -0.989 local terms energy: -120.142184 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -10.592 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: 361 Temperature: 0.900000 Total energy: -692.727564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.727564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.727564 (E_RNA) where: Base-Base interactions energy: -454.926 where: short stacking energy: -207.013 Base-Backbone interact. energy: -2.201 local terms energy: -235.600314 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -40.988 tors. eta vs tors. theta energy: -66.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -664.998081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.998081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.998081 (E_RNA) where: Base-Base interactions energy: -450.858 where: short stacking energy: -211.685 Base-Backbone interact. energy: -1.656 local terms energy: -212.484083 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -65.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -638.406872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.406872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.406872 (E_RNA) where: Base-Base interactions energy: -439.749 where: short stacking energy: -211.771 Base-Backbone interact. energy: -0.036 local terms energy: -198.621819 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -61.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -567.776957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.776957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.776957 (E_RNA) where: Base-Base interactions energy: -389.071 where: short stacking energy: -168.024 Base-Backbone interact. energy: -1.132 local terms energy: -177.573797 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -549.826678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.826678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.826678 (E_RNA) where: Base-Base interactions energy: -364.011 where: short stacking energy: -156.604 Base-Backbone interact. energy: -1.072 local terms energy: -184.743437 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -50.852 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: 361 Temperature: 1.150000 Total energy: -518.510330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.510330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.510330 (E_RNA) where: Base-Base interactions energy: -347.950 where: short stacking energy: -144.971 Base-Backbone interact. energy: -0.165 local terms energy: -170.396196 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -31.332 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: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -429.390528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.390528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.390528 (E_RNA) where: Base-Base interactions energy: -281.426 where: short stacking energy: -128.380 Base-Backbone interact. energy: -0.266 local terms energy: -147.698373 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -26.602 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: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -392.563387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.563387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.563387 (E_RNA) where: Base-Base interactions energy: -249.960 where: short stacking energy: -111.063 Base-Backbone interact. energy: 1.456 local terms energy: -144.059415 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -191.511257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.511257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.511257 (E_RNA) where: Base-Base interactions energy: -78.269 where: short stacking energy: -57.931 Base-Backbone interact. energy: 0.754 local terms energy: -113.996355 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: 3.893 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: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -181.089364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.089364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.089364 (E_RNA) where: Base-Base interactions energy: -67.664 where: short stacking energy: -57.562 Base-Backbone interact. energy: 2.589 local terms energy: -116.014673 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -15.881 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: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -687.456466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.456466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.456466 (E_RNA) where: Base-Base interactions energy: -465.416 where: short stacking energy: -209.386 Base-Backbone interact. energy: -1.707 local terms energy: -220.333456 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -65.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -676.989067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.989067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.989067 (E_RNA) where: Base-Base interactions energy: -476.546 where: short stacking energy: -212.806 Base-Backbone interact. energy: -1.066 local terms energy: -199.376503 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -61.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -644.391322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.391322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.391322 (E_RNA) where: Base-Base interactions energy: -440.669 where: short stacking energy: -209.528 Base-Backbone interact. energy: -0.439 local terms energy: -203.283286 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -63.050 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: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -542.512145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.512145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.512145 (E_RNA) where: Base-Base interactions energy: -374.410 where: short stacking energy: -151.104 Base-Backbone interact. energy: -2.360 local terms energy: -165.742695 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -558.429831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.429831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.429831 (E_RNA) where: Base-Base interactions energy: -384.824 where: short stacking energy: -156.527 Base-Backbone interact. energy: -0.802 local terms energy: -172.803923 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -478.628297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.628297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.628297 (E_RNA) where: Base-Base interactions energy: -307.133 where: short stacking energy: -133.255 Base-Backbone interact. energy: 1.081 local terms energy: -172.576362 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -421.497593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.497593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.497593 (E_RNA) where: Base-Base interactions energy: -268.584 where: short stacking energy: -128.200 Base-Backbone interact. energy: -0.420 local terms energy: -152.492861 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -407.275440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.275440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.275440 (E_RNA) where: Base-Base interactions energy: -250.553 where: short stacking energy: -123.249 Base-Backbone interact. energy: -0.048 local terms energy: -156.674224 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -30.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -192.261592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.261592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.261592 (E_RNA) where: Base-Base interactions energy: -71.462 where: short stacking energy: -59.670 Base-Backbone interact. energy: -0.254 local terms energy: -120.545644 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -2.162 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: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -174.477947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.477947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.477947 (E_RNA) where: Base-Base interactions energy: -79.509 where: short stacking energy: -53.322 Base-Backbone interact. energy: -0.416 local terms energy: -94.553303 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -678.751732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.751732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.751732 (E_RNA) where: Base-Base interactions energy: -449.758 where: short stacking energy: -207.017 Base-Backbone interact. energy: -0.563 local terms energy: -228.431627 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -67.986 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: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -656.078739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.078739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.078739 (E_RNA) where: Base-Base interactions energy: -427.380 where: short stacking energy: -191.582 Base-Backbone interact. energy: -0.250 local terms energy: -228.448040 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -64.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -650.824431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.824431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.824431 (E_RNA) where: Base-Base interactions energy: -438.271 where: short stacking energy: -209.376 Base-Backbone interact. energy: -0.522 local terms energy: -212.030958 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -65.591 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: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -581.467791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.467791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.467791 (E_RNA) where: Base-Base interactions energy: -393.416 where: short stacking energy: -173.990 Base-Backbone interact. energy: -0.836 local terms energy: -187.215783 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -522.033278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.033278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.033278 (E_RNA) where: Base-Base interactions energy: -367.049 where: short stacking energy: -150.819 Base-Backbone interact. energy: 1.583 local terms energy: -156.567030 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -477.225774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.225774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.225774 (E_RNA) where: Base-Base interactions energy: -335.786 where: short stacking energy: -131.678 Base-Backbone interact. energy: 0.011 local terms energy: -141.451128 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -394.856564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.856564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.856564 (E_RNA) where: Base-Base interactions energy: -238.660 where: short stacking energy: -119.633 Base-Backbone interact. energy: -2.001 local terms energy: -154.194996 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -413.723094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.723094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.723094 (E_RNA) where: Base-Base interactions energy: -266.657 where: short stacking energy: -116.385 Base-Backbone interact. energy: -1.121 local terms energy: -145.945064 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -25.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -181.884862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.884862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.884862 (E_RNA) where: Base-Base interactions energy: -68.228 where: short stacking energy: -61.286 Base-Backbone interact. energy: -0.951 local terms energy: -112.706315 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -173.905149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.905149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.905149 (E_RNA) where: Base-Base interactions energy: -65.481 where: short stacking energy: -58.195 Base-Backbone interact. energy: -0.797 local terms energy: -107.627540 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: 0.405 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: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -664.756806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.756806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.756806 (E_RNA) where: Base-Base interactions energy: -444.102 where: short stacking energy: -198.690 Base-Backbone interact. energy: -2.149 local terms energy: -218.506024 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -59.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -659.668376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.668376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.668376 (E_RNA) where: Base-Base interactions energy: -430.563 where: short stacking energy: -198.580 Base-Backbone interact. energy: -0.737 local terms energy: -228.368530 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -64.412 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: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -642.775230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.775230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.775230 (E_RNA) where: Base-Base interactions energy: -443.953 where: short stacking energy: -189.811 Base-Backbone interact. energy: -0.765 local terms energy: -198.057260 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -61.975 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: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -578.800009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.800009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.800009 (E_RNA) where: Base-Base interactions energy: -387.090 where: short stacking energy: -162.324 Base-Backbone interact. energy: -1.703 local terms energy: -190.006665 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -44.256 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: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -511.024853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.024853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.024853 (E_RNA) where: Base-Base interactions energy: -337.769 where: short stacking energy: -141.447 Base-Backbone interact. energy: -0.573 local terms energy: -172.682539 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -452.143235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.143235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.143235 (E_RNA) where: Base-Base interactions energy: -298.729 where: short stacking energy: -144.727 Base-Backbone interact. energy: -0.602 local terms energy: -152.812417 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -400.377536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.377536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.377536 (E_RNA) where: Base-Base interactions energy: -235.354 where: short stacking energy: -124.765 Base-Backbone interact. energy: -1.576 local terms energy: -163.447731 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -400.812423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.812423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.812423 (E_RNA) where: Base-Base interactions energy: -251.547 where: short stacking energy: -114.459 Base-Backbone interact. energy: -0.317 local terms energy: -148.948721 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -22.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -255.055846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.055846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.055846 (E_RNA) where: Base-Base interactions energy: -119.699 where: short stacking energy: -80.519 Base-Backbone interact. energy: -1.191 local terms energy: -134.166500 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -14.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -173.942169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.942169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.942169 (E_RNA) where: Base-Base interactions energy: -80.563 where: short stacking energy: -50.116 Base-Backbone interact. energy: 1.171 local terms energy: -94.550327 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: 10.661 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: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -674.697388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.697388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.697388 (E_RNA) where: Base-Base interactions energy: -451.294 where: short stacking energy: -192.884 Base-Backbone interact. energy: -0.884 local terms energy: -222.520020 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -61.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -682.291872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.291872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.291872 (E_RNA) where: Base-Base interactions energy: -461.385 where: short stacking energy: -205.807 Base-Backbone interact. energy: -1.602 local terms energy: -219.305615 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -67.923 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: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -652.899585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.899585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.899585 (E_RNA) where: Base-Base interactions energy: -442.030 where: short stacking energy: -199.609 Base-Backbone interact. energy: -0.293 local terms energy: -210.576537 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -61.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -572.891299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.891299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.891299 (E_RNA) where: Base-Base interactions energy: -393.690 where: short stacking energy: -173.342 Base-Backbone interact. energy: 1.122 local terms energy: -180.322843 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -544.238370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.238370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.238370 (E_RNA) where: Base-Base interactions energy: -363.901 where: short stacking energy: -154.319 Base-Backbone interact. energy: -0.385 local terms energy: -179.952187 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -38.532 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: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -462.292560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.292560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.292560 (E_RNA) where: Base-Base interactions energy: -305.475 where: short stacking energy: -116.672 Base-Backbone interact. energy: 0.039 local terms energy: -156.856247 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -20.314 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: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -385.804322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.804322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.804322 (E_RNA) where: Base-Base interactions energy: -231.861 where: short stacking energy: -111.226 Base-Backbone interact. energy: -0.395 local terms energy: -153.548376 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -419.428812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.428812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.428812 (E_RNA) where: Base-Base interactions energy: -251.718 where: short stacking energy: -117.995 Base-Backbone interact. energy: 0.370 local terms energy: -168.081716 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -234.936181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.936181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.936181 (E_RNA) where: Base-Base interactions energy: -126.298 where: short stacking energy: -67.513 Base-Backbone interact. energy: -0.917 local terms energy: -107.721440 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: 3.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -176.190718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.190718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.190718 (E_RNA) where: Base-Base interactions energy: -78.567 where: short stacking energy: -65.095 Base-Backbone interact. energy: -0.419 local terms energy: -97.204834 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -6.361 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: 366 Temperature: 0.900000 Total energy: -696.311351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.311351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.311351 (E_RNA) where: Base-Base interactions energy: -479.375 where: short stacking energy: -208.589 Base-Backbone interact. energy: -3.352 local terms energy: -213.585032 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -30.571 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: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -677.286250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.286250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.286250 (E_RNA) where: Base-Base interactions energy: -460.787 where: short stacking energy: -210.947 Base-Backbone interact. energy: 0.668 local terms energy: -217.167632 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -67.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -635.460211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.460211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.460211 (E_RNA) where: Base-Base interactions energy: -435.909 where: short stacking energy: -209.676 Base-Backbone interact. energy: -0.081 local terms energy: -199.469734 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -68.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -569.875417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.875417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.875417 (E_RNA) where: Base-Base interactions energy: -379.665 where: short stacking energy: -168.409 Base-Backbone interact. energy: -1.514 local terms energy: -188.695923 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -49.566 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: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -510.066285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.066285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.066285 (E_RNA) where: Base-Base interactions energy: -338.758 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.703 local terms energy: -170.604717 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -37.072 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: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -489.449361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.449361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.449361 (E_RNA) where: Base-Base interactions energy: -327.837 where: short stacking energy: -132.431 Base-Backbone interact. energy: -0.986 local terms energy: -160.626622 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -399.069029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.069029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.069029 (E_RNA) where: Base-Base interactions energy: -253.400 where: short stacking energy: -121.549 Base-Backbone interact. energy: 0.620 local terms energy: -146.289765 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -396.908642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.908642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.908642 (E_RNA) where: Base-Base interactions energy: -258.023 where: short stacking energy: -120.503 Base-Backbone interact. energy: -0.636 local terms energy: -138.250139 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -19.110 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: 366 Temperature: 1.300000 Total energy: -189.921167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.921167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.921167 (E_RNA) where: Base-Base interactions energy: -81.472 where: short stacking energy: -70.444 Base-Backbone interact. energy: -0.398 local terms energy: -108.050967 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -7.018 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: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -166.864429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.864429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.864429 (E_RNA) where: Base-Base interactions energy: -60.265 where: short stacking energy: -42.164 Base-Backbone interact. energy: -0.528 local terms energy: -106.071644 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: 7.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -702.787832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.787832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.787832 (E_RNA) where: Base-Base interactions energy: -480.603 where: short stacking energy: -217.991 Base-Backbone interact. energy: -1.489 local terms energy: -220.695145 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -66.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -679.292088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.292088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.292088 (E_RNA) where: Base-Base interactions energy: -464.285 where: short stacking energy: -219.229 Base-Backbone interact. energy: 0.489 local terms energy: -215.495823 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -70.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -635.726758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.726758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.726758 (E_RNA) where: Base-Base interactions energy: -424.752 where: short stacking energy: -203.707 Base-Backbone interact. energy: -0.048 local terms energy: -210.927186 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -62.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -573.956837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.956837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.956837 (E_RNA) where: Base-Base interactions energy: -392.981 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.889 local terms energy: -180.086888 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -43.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -512.981701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.981701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.981701 (E_RNA) where: Base-Base interactions energy: -345.355 where: short stacking energy: -141.043 Base-Backbone interact. energy: -1.762 local terms energy: -165.865424 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -481.298536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.298536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.298536 (E_RNA) where: Base-Base interactions energy: -316.733 where: short stacking energy: -144.813 Base-Backbone interact. energy: 2.221 local terms energy: -166.786842 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -35.297 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: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -431.706753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.706753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.706753 (E_RNA) where: Base-Base interactions energy: -262.064 where: short stacking energy: -114.680 Base-Backbone interact. energy: -1.881 local terms energy: -167.762650 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -29.902 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: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -422.907431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.907431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.907431 (E_RNA) where: Base-Base interactions energy: -266.337 where: short stacking energy: -119.403 Base-Backbone interact. energy: -0.394 local terms energy: -156.176542 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -201.791362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.791362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.791362 (E_RNA) where: Base-Base interactions energy: -91.562 where: short stacking energy: -63.417 Base-Backbone interact. energy: -0.687 local terms energy: -109.541713 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -4.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -174.426206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.426206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.426206 (E_RNA) where: Base-Base interactions energy: -76.102 where: short stacking energy: -65.988 Base-Backbone interact. energy: -0.349 local terms energy: -97.975145 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -3.092 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: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -693.514616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.514616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.514616 (E_RNA) where: Base-Base interactions energy: -474.783 where: short stacking energy: -215.939 Base-Backbone interact. energy: -1.833 local terms energy: -216.899431 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -69.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -676.641521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.641521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.641521 (E_RNA) where: Base-Base interactions energy: -449.365 where: short stacking energy: -204.906 Base-Backbone interact. energy: -2.178 local terms energy: -225.099453 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -66.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -635.014921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.014921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.014921 (E_RNA) where: Base-Base interactions energy: -425.931 where: short stacking energy: -195.920 Base-Backbone interact. energy: -0.174 local terms energy: -208.909334 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -31.016 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: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -570.309390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.309390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.309390 (E_RNA) where: Base-Base interactions energy: -383.511 where: short stacking energy: -175.887 Base-Backbone interact. energy: -0.316 local terms energy: -186.482545 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -47.926 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: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -499.743397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.743397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.743397 (E_RNA) where: Base-Base interactions energy: -331.466 where: short stacking energy: -155.387 Base-Backbone interact. energy: -0.668 local terms energy: -167.609295 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -518.621322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.621322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.621322 (E_RNA) where: Base-Base interactions energy: -333.497 where: short stacking energy: -140.657 Base-Backbone interact. energy: -2.072 local terms energy: -183.051993 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -413.457401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.457401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.457401 (E_RNA) where: Base-Base interactions energy: -254.537 where: short stacking energy: -120.956 Base-Backbone interact. energy: 0.350 local terms energy: -159.270106 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -26.574 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: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -360.406607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.406607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.406607 (E_RNA) where: Base-Base interactions energy: -221.012 where: short stacking energy: -98.155 Base-Backbone interact. energy: -0.428 local terms energy: -138.966533 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -22.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -192.828500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.828500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.828500 (E_RNA) where: Base-Base interactions energy: -70.199 where: short stacking energy: -54.109 Base-Backbone interact. energy: -0.307 local terms energy: -122.322548 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: 3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -170.884139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.884139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.884139 (E_RNA) where: Base-Base interactions energy: -72.705 where: short stacking energy: -50.619 Base-Backbone interact. energy: -0.644 local terms energy: -97.535673 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: 7.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -690.658992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.658992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.658992 (E_RNA) where: Base-Base interactions energy: -474.572 where: short stacking energy: -205.257 Base-Backbone interact. energy: 0.651 local terms energy: -216.738386 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -65.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -653.965820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.965820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.965820 (E_RNA) where: Base-Base interactions energy: -444.240 where: short stacking energy: -203.147 Base-Backbone interact. energy: -0.797 local terms energy: -208.929142 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -64.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -663.785841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.785841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.785841 (E_RNA) where: Base-Base interactions energy: -451.447 where: short stacking energy: -199.937 Base-Backbone interact. energy: -0.863 local terms energy: -211.476716 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -65.117 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: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -585.577583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.577583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.577583 (E_RNA) where: Base-Base interactions energy: -400.672 where: short stacking energy: -176.346 Base-Backbone interact. energy: -0.723 local terms energy: -184.182952 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -52.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -517.205241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.205241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.205241 (E_RNA) where: Base-Base interactions energy: -348.230 where: short stacking energy: -153.511 Base-Backbone interact. energy: -0.086 local terms energy: -168.889021 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -33.488 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: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -532.117615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.117615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.117615 (E_RNA) where: Base-Base interactions energy: -356.082 where: short stacking energy: -150.059 Base-Backbone interact. energy: -0.751 local terms energy: -175.284830 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -46.786 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: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -418.757195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.757195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.757195 (E_RNA) where: Base-Base interactions energy: -261.980 where: short stacking energy: -124.639 Base-Backbone interact. energy: -2.205 local terms energy: -154.571707 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -380.060612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.060612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.060612 (E_RNA) where: Base-Base interactions energy: -237.429 where: short stacking energy: -118.205 Base-Backbone interact. energy: -0.049 local terms energy: -142.582696 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -19.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -182.096478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.096478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.096478 (E_RNA) where: Base-Base interactions energy: -65.002 where: short stacking energy: -57.951 Base-Backbone interact. energy: -0.397 local terms energy: -116.697324 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -6.549 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: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -178.778423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.778423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.778423 (E_RNA) where: Base-Base interactions energy: -60.405 where: short stacking energy: -60.338 Base-Backbone interact. energy: -0.728 local terms energy: -117.645812 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -3.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -686.793862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.793862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.793862 (E_RNA) where: Base-Base interactions energy: -464.450 where: short stacking energy: -212.687 Base-Backbone interact. energy: -1.269 local terms energy: -221.074538 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -68.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -640.176198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.176198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.176198 (E_RNA) where: Base-Base interactions energy: -433.465 where: short stacking energy: -204.217 Base-Backbone interact. energy: -0.163 local terms energy: -206.548702 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -62.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -658.828826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.828826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.828826 (E_RNA) where: Base-Base interactions energy: -446.143 where: short stacking energy: -190.135 Base-Backbone interact. energy: 0.707 local terms energy: -213.392518 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -62.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -576.713105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.713105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.713105 (E_RNA) where: Base-Base interactions energy: -381.977 where: short stacking energy: -171.588 Base-Backbone interact. energy: -1.152 local terms energy: -193.584594 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -54.394 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: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -543.623287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.623287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.623287 (E_RNA) where: Base-Base interactions energy: -372.764 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.643 local terms energy: -170.216007 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -508.473669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.473669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.473669 (E_RNA) where: Base-Base interactions energy: -339.441 where: short stacking energy: -135.450 Base-Backbone interact. energy: 0.045 local terms energy: -169.077368 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -414.668265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.668265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.668265 (E_RNA) where: Base-Base interactions energy: -272.870 where: short stacking energy: -126.899 Base-Backbone interact. energy: -0.714 local terms energy: -141.084646 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -400.508545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.508545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.508545 (E_RNA) where: Base-Base interactions energy: -241.257 where: short stacking energy: -109.815 Base-Backbone interact. energy: -0.339 local terms energy: -158.912429 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -183.535032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.535032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.535032 (E_RNA) where: Base-Base interactions energy: -68.039 where: short stacking energy: -57.694 Base-Backbone interact. energy: 1.047 local terms energy: -116.542299 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -1.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -159.799011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.799011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.799011 (E_RNA) where: Base-Base interactions energy: -50.472 where: short stacking energy: -49.525 Base-Backbone interact. energy: -0.236 local terms energy: -109.091013 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -2.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -692.452616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.452616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.452616 (E_RNA) where: Base-Base interactions energy: -466.883 where: short stacking energy: -211.775 Base-Backbone interact. energy: -1.020 local terms energy: -224.550438 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -68.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -669.448832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.448832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.448832 (E_RNA) where: Base-Base interactions energy: -452.324 where: short stacking energy: -202.770 Base-Backbone interact. energy: -0.119 local terms energy: -217.006071 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -64.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -636.859902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.859902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.859902 (E_RNA) where: Base-Base interactions energy: -449.238 where: short stacking energy: -204.351 Base-Backbone interact. energy: -0.007 local terms energy: -187.614699 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -65.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -576.180624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.180624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.180624 (E_RNA) where: Base-Base interactions energy: -397.522 where: short stacking energy: -169.332 Base-Backbone interact. energy: -1.256 local terms energy: -177.402833 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -552.597648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.597648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.597648 (E_RNA) where: Base-Base interactions energy: -362.341 where: short stacking energy: -158.237 Base-Backbone interact. energy: -2.374 local terms energy: -187.882584 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -42.395 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: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -497.702972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.702972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.702972 (E_RNA) where: Base-Base interactions energy: -325.830 where: short stacking energy: -151.136 Base-Backbone interact. energy: -0.616 local terms energy: -171.257487 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -394.205011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.205011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.205011 (E_RNA) where: Base-Base interactions energy: -239.447 where: short stacking energy: -109.568 Base-Backbone interact. energy: 0.125 local terms energy: -154.883004 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -433.410335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.410335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.410335 (E_RNA) where: Base-Base interactions energy: -268.228 where: short stacking energy: -141.372 Base-Backbone interact. energy: -0.206 local terms energy: -164.976273 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -37.846 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: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -181.921498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.921498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.921498 (E_RNA) where: Base-Base interactions energy: -72.597 where: short stacking energy: -58.980 Base-Backbone interact. energy: 0.324 local terms energy: -109.649262 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -3.739 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: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -179.323645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.323645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.323645 (E_RNA) where: Base-Base interactions energy: -64.475 where: short stacking energy: -57.021 Base-Backbone interact. energy: -0.824 local terms energy: -114.024791 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: 4.347 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: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -701.717132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.717132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.717132 (E_RNA) where: Base-Base interactions energy: -468.765 where: short stacking energy: -210.931 Base-Backbone interact. energy: -0.462 local terms energy: -232.490711 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -68.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -667.593251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.593251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.593251 (E_RNA) where: Base-Base interactions energy: -444.544 where: short stacking energy: -197.030 Base-Backbone interact. energy: 0.596 local terms energy: -223.645086 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -33.943 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: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -639.901897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.901897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.901897 (E_RNA) where: Base-Base interactions energy: -426.154 where: short stacking energy: -210.298 Base-Backbone interact. energy: -0.670 local terms energy: -213.077854 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -61.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -536.346806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.346806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.346806 (E_RNA) where: Base-Base interactions energy: -359.753 where: short stacking energy: -172.586 Base-Backbone interact. energy: -3.101 local terms energy: -173.493110 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -36.155 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: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -560.937705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.937705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.937705 (E_RNA) where: Base-Base interactions energy: -377.869 where: short stacking energy: -152.140 Base-Backbone interact. energy: 0.927 local terms energy: -183.994817 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -483.881878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.881878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.881878 (E_RNA) where: Base-Base interactions energy: -321.739 where: short stacking energy: -134.480 Base-Backbone interact. energy: 0.991 local terms energy: -163.134095 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -427.650061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.650061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.650061 (E_RNA) where: Base-Base interactions energy: -275.749 where: short stacking energy: -121.027 Base-Backbone interact. energy: 0.503 local terms energy: -152.404721 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -23.958 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: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -386.328653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.328653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.328653 (E_RNA) where: Base-Base interactions energy: -240.784 where: short stacking energy: -96.506 Base-Backbone interact. energy: 0.775 local terms energy: -146.319311 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -20.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -197.631156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.631156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.631156 (E_RNA) where: Base-Base interactions energy: -74.955 where: short stacking energy: -67.363 Base-Backbone interact. energy: -0.793 local terms energy: -121.882771 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -4.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -203.736658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.736658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.736658 (E_RNA) where: Base-Base interactions energy: -93.283 where: short stacking energy: -59.884 Base-Backbone interact. energy: -0.741 local terms energy: -109.712681 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -5.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -691.561696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.561696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.561696 (E_RNA) where: Base-Base interactions energy: -470.171 where: short stacking energy: -212.179 Base-Backbone interact. energy: -0.602 local terms energy: -220.789166 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -68.613 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: 373 Temperature: 0.950000 Total energy: -678.376355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.376355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.376355 (E_RNA) where: Base-Base interactions energy: -456.880 where: short stacking energy: -200.395 Base-Backbone interact. energy: -0.572 local terms energy: -220.924452 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -25.683 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: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -647.332977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.332977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.332977 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -209.135 Base-Backbone interact. energy: -0.345 local terms energy: -207.978370 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -57.649 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: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -570.915031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.915031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.915031 (E_RNA) where: Base-Base interactions energy: -387.259 where: short stacking energy: -168.752 Base-Backbone interact. energy: -1.038 local terms energy: -182.618075 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -44.401 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: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -537.516877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.516877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.516877 (E_RNA) where: Base-Base interactions energy: -357.660 where: short stacking energy: -174.980 Base-Backbone interact. energy: -0.394 local terms energy: -179.463262 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -50.368 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: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -465.923426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.923426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.923426 (E_RNA) where: Base-Base interactions energy: -297.652 where: short stacking energy: -120.348 Base-Backbone interact. energy: -0.335 local terms energy: -167.937260 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -29.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -406.243956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.243956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.243956 (E_RNA) where: Base-Base interactions energy: -266.987 where: short stacking energy: -127.118 Base-Backbone interact. energy: -1.314 local terms energy: -137.943123 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -389.247884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.247884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.247884 (E_RNA) where: Base-Base interactions energy: -243.749 where: short stacking energy: -111.372 Base-Backbone interact. energy: 2.556 local terms energy: -148.054764 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -189.086094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.086094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.086094 (E_RNA) where: Base-Base interactions energy: -58.544 where: short stacking energy: -53.190 Base-Backbone interact. energy: -0.634 local terms energy: -129.908635 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: 1.709 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: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -185.335562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.335562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.335562 (E_RNA) where: Base-Base interactions energy: -60.219 where: short stacking energy: -54.388 Base-Backbone interact. energy: -0.577 local terms energy: -124.539371 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -24.271 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: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -690.937400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.937400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.937400 (E_RNA) where: Base-Base interactions energy: -468.026 where: short stacking energy: -217.205 Base-Backbone interact. energy: -1.178 local terms energy: -221.733379 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -34.075 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: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -669.694978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.694978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.694978 (E_RNA) where: Base-Base interactions energy: -458.297 where: short stacking energy: -197.268 Base-Backbone interact. energy: -0.582 local terms energy: -210.815265 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -61.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -638.603613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.603613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.603613 (E_RNA) where: Base-Base interactions energy: -425.058 where: short stacking energy: -192.467 Base-Backbone interact. energy: -0.045 local terms energy: -213.500352 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -61.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -565.254455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.254455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.254455 (E_RNA) where: Base-Base interactions energy: -384.755 where: short stacking energy: -150.654 Base-Backbone interact. energy: -0.552 local terms energy: -179.947365 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -36.538 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: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -537.976829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.976829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.976829 (E_RNA) where: Base-Base interactions energy: -350.172 where: short stacking energy: -153.932 Base-Backbone interact. energy: -0.945 local terms energy: -186.859614 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -40.868 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: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -476.652657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.652657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.652657 (E_RNA) where: Base-Base interactions energy: -318.545 where: short stacking energy: -142.385 Base-Backbone interact. energy: -0.317 local terms energy: -157.790217 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -443.968459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.968459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.968459 (E_RNA) where: Base-Base interactions energy: -288.627 where: short stacking energy: -134.605 Base-Backbone interact. energy: -0.874 local terms energy: -154.467809 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -23.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -361.958069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.958069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.958069 (E_RNA) where: Base-Base interactions energy: -234.080 where: short stacking energy: -115.078 Base-Backbone interact. energy: -1.323 local terms energy: -126.555616 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -13.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -191.701791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.701791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.701791 (E_RNA) where: Base-Base interactions energy: -67.012 where: short stacking energy: -57.666 Base-Backbone interact. energy: -0.342 local terms energy: -124.348618 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -0.794 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: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -165.306024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.306024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.306024 (E_RNA) where: Base-Base interactions energy: -67.508 where: short stacking energy: -46.101 Base-Backbone interact. energy: -0.947 local terms energy: -96.850763 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: 10.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -690.920462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.920462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.920462 (E_RNA) where: Base-Base interactions energy: -465.705 where: short stacking energy: -208.889 Base-Backbone interact. energy: -3.209 local terms energy: -222.006375 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -62.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -669.289828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.289828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.289828 (E_RNA) where: Base-Base interactions energy: -452.835 where: short stacking energy: -195.166 Base-Backbone interact. energy: -1.332 local terms energy: -215.122296 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -63.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -650.232697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.232697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.232697 (E_RNA) where: Base-Base interactions energy: -434.569 where: short stacking energy: -198.531 Base-Backbone interact. energy: -0.532 local terms energy: -215.131508 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -61.551 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: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -549.158567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.158567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.158567 (E_RNA) where: Base-Base interactions energy: -373.519 where: short stacking energy: -144.809 Base-Backbone interact. energy: -1.319 local terms energy: -174.320698 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -35.164 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: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -537.331116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.331116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.331116 (E_RNA) where: Base-Base interactions energy: -371.244 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.326 local terms energy: -165.760975 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -44.286 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: 375 Temperature: 1.150000 Total energy: -474.622452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.622452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.622452 (E_RNA) where: Base-Base interactions energy: -308.010 where: short stacking energy: -135.661 Base-Backbone interact. energy: -0.959 local terms energy: -165.654045 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -475.442089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.442089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.442089 (E_RNA) where: Base-Base interactions energy: -306.465 where: short stacking energy: -138.548 Base-Backbone interact. energy: -1.100 local terms energy: -167.877151 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -334.563570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.563570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.563570 (E_RNA) where: Base-Base interactions energy: -202.253 where: short stacking energy: -103.492 Base-Backbone interact. energy: -1.293 local terms energy: -131.017655 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -12.103 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: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -203.134042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.134042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.134042 (E_RNA) where: Base-Base interactions energy: -76.001 where: short stacking energy: -57.116 Base-Backbone interact. energy: 0.731 local terms energy: -127.863869 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -169.845223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.845223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.845223 (E_RNA) where: Base-Base interactions energy: -65.547 where: short stacking energy: -60.859 Base-Backbone interact. energy: -0.562 local terms energy: -103.736422 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: 4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -696.476653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.476653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.476653 (E_RNA) where: Base-Base interactions energy: -474.357 where: short stacking energy: -204.485 Base-Backbone interact. energy: -1.392 local terms energy: -220.727778 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -62.438 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: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -679.931963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.931963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.931963 (E_RNA) where: Base-Base interactions energy: -456.251 where: short stacking energy: -198.941 Base-Backbone interact. energy: 0.089 local terms energy: -223.769781 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -66.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -622.930309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.930309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.930309 (E_RNA) where: Base-Base interactions energy: -413.230 where: short stacking energy: -194.306 Base-Backbone interact. energy: -0.365 local terms energy: -209.336204 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -63.244 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: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -558.646528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.646528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.646528 (E_RNA) where: Base-Base interactions energy: -377.323 where: short stacking energy: -162.482 Base-Backbone interact. energy: -1.220 local terms energy: -180.102887 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -554.795705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.795705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.795705 (E_RNA) where: Base-Base interactions energy: -359.291 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.303 local terms energy: -195.201807 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -51.607 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: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -517.569675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.569675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.569675 (E_RNA) where: Base-Base interactions energy: -346.230 where: short stacking energy: -149.577 Base-Backbone interact. energy: -0.596 local terms energy: -170.743698 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -461.916936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.916936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.916936 (E_RNA) where: Base-Base interactions energy: -296.555 where: short stacking energy: -132.474 Base-Backbone interact. energy: -1.868 local terms energy: -163.493957 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -360.991932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.991932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.991932 (E_RNA) where: Base-Base interactions energy: -205.914 where: short stacking energy: -114.037 Base-Backbone interact. energy: -0.225 local terms energy: -154.853138 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -22.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -175.358435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.358435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.358435 (E_RNA) where: Base-Base interactions energy: -61.685 where: short stacking energy: -41.792 Base-Backbone interact. energy: -0.765 local terms energy: -112.908205 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: 3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -174.348825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.348825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.348825 (E_RNA) where: Base-Base interactions energy: -68.542 where: short stacking energy: -62.714 Base-Backbone interact. energy: 3.857 local terms energy: -109.664017 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: 1.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -700.009575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.009575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.009575 (E_RNA) where: Base-Base interactions energy: -485.387 where: short stacking energy: -197.751 Base-Backbone interact. energy: -0.044 local terms energy: -214.579454 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -60.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -671.017262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.017262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.017262 (E_RNA) where: Base-Base interactions energy: -457.166 where: short stacking energy: -210.029 Base-Backbone interact. energy: -0.522 local terms energy: -213.328768 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -66.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -600.699084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.699084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.699084 (E_RNA) where: Base-Base interactions energy: -395.342 where: short stacking energy: -192.262 Base-Backbone interact. energy: -0.018 local terms energy: -205.338757 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -56.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -583.144168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.144168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.144168 (E_RNA) where: Base-Base interactions energy: -380.603 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.009 local terms energy: -202.532553 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -61.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -553.008974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.008974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.008974 (E_RNA) where: Base-Base interactions energy: -385.509 where: short stacking energy: -159.011 Base-Backbone interact. energy: -0.214 local terms energy: -167.285785 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -43.381 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: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -483.208930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.208930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.208930 (E_RNA) where: Base-Base interactions energy: -315.791 where: short stacking energy: -146.272 Base-Backbone interact. energy: -1.379 local terms energy: -166.039005 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -454.940942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.940942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.940942 (E_RNA) where: Base-Base interactions energy: -307.678 where: short stacking energy: -129.174 Base-Backbone interact. energy: 0.865 local terms energy: -148.127835 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -37.284 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: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -358.736085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.736085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.736085 (E_RNA) where: Base-Base interactions energy: -217.924 where: short stacking energy: -90.578 Base-Backbone interact. energy: -0.759 local terms energy: -140.053205 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -9.233 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: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -180.585052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.585052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.585052 (E_RNA) where: Base-Base interactions energy: -69.737 where: short stacking energy: -58.411 Base-Backbone interact. energy: -0.454 local terms energy: -110.394402 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -173.724107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.724107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.724107 (E_RNA) where: Base-Base interactions energy: -57.213 where: short stacking energy: -55.284 Base-Backbone interact. energy: -0.566 local terms energy: -115.944819 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -692.316496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.316496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.316496 (E_RNA) where: Base-Base interactions energy: -474.895 where: short stacking energy: -211.113 Base-Backbone interact. energy: -1.268 local terms energy: -216.153736 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -65.653 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: 378 Temperature: 0.950000 Total energy: -686.852008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.852008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.852008 (E_RNA) where: Base-Base interactions energy: -466.081 where: short stacking energy: -214.565 Base-Backbone interact. energy: -1.867 local terms energy: -218.904827 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -66.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -578.276229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.276229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.276229 (E_RNA) where: Base-Base interactions energy: -389.495 where: short stacking energy: -177.773 Base-Backbone interact. energy: -1.420 local terms energy: -187.361029 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -585.870215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.870215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.870215 (E_RNA) where: Base-Base interactions energy: -387.064 where: short stacking energy: -188.944 Base-Backbone interact. energy: -0.228 local terms energy: -198.577993 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -529.757297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.757297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.757297 (E_RNA) where: Base-Base interactions energy: -361.123 where: short stacking energy: -141.560 Base-Backbone interact. energy: -0.165 local terms energy: -168.469714 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -16.709 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: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -477.870500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.870500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.870500 (E_RNA) where: Base-Base interactions energy: -320.566 where: short stacking energy: -127.971 Base-Backbone interact. energy: -0.453 local terms energy: -156.850921 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -438.431689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.431689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.431689 (E_RNA) where: Base-Base interactions energy: -272.618 where: short stacking energy: -130.056 Base-Backbone interact. energy: 1.002 local terms energy: -166.815822 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -28.754 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: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -349.792093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.792093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.792093 (E_RNA) where: Base-Base interactions energy: -199.448 where: short stacking energy: -115.252 Base-Backbone interact. energy: -0.515 local terms energy: -149.829250 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -241.703376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.703376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.703376 (E_RNA) where: Base-Base interactions energy: -119.194 where: short stacking energy: -76.955 Base-Backbone interact. energy: -1.016 local terms energy: -121.493006 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -9.940 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: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -163.006964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.006964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.006964 (E_RNA) where: Base-Base interactions energy: -64.860 where: short stacking energy: -54.506 Base-Backbone interact. energy: -0.728 local terms energy: -97.419020 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -697.755096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.755096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.755096 (E_RNA) where: Base-Base interactions energy: -476.985 where: short stacking energy: -213.650 Base-Backbone interact. energy: -1.218 local terms energy: -219.551971 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -69.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -688.080478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.080478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.080478 (E_RNA) where: Base-Base interactions energy: -471.183 where: short stacking energy: -217.235 Base-Backbone interact. energy: 0.741 local terms energy: -217.638389 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -68.645 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: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -582.365361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.365361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.365361 (E_RNA) where: Base-Base interactions energy: -385.634 where: short stacking energy: -172.029 Base-Backbone interact. energy: -0.999 local terms energy: -195.732607 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -55.045 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: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -552.164906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.164906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.164906 (E_RNA) where: Base-Base interactions energy: -359.960 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.440 local terms energy: -191.765037 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -31.413 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: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -553.475569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.475569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.475569 (E_RNA) where: Base-Base interactions energy: -363.820 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.408 local terms energy: -189.247730 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -468.361237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.361237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.361237 (E_RNA) where: Base-Base interactions energy: -301.897 where: short stacking energy: -130.029 Base-Backbone interact. energy: -1.045 local terms energy: -165.419336 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -456.170638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.170638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.170638 (E_RNA) where: Base-Base interactions energy: -296.544 where: short stacking energy: -126.828 Base-Backbone interact. energy: -1.579 local terms energy: -158.046745 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -33.069 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: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -305.865960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.865960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.865960 (E_RNA) where: Base-Base interactions energy: -184.535 where: short stacking energy: -78.629 Base-Backbone interact. energy: -1.510 local terms energy: -119.820453 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -3.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -287.161747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.161747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.161747 (E_RNA) where: Base-Base interactions energy: -159.812 where: short stacking energy: -82.295 Base-Backbone interact. energy: -0.807 local terms energy: -126.543576 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -12.577 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: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -170.319557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.319557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.319557 (E_RNA) where: Base-Base interactions energy: -77.749 where: short stacking energy: -68.008 Base-Backbone interact. energy: 0.956 local terms energy: -93.526577 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: 2.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -697.352571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.352571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.352571 (E_RNA) where: Base-Base interactions energy: -467.085 where: short stacking energy: -213.412 Base-Backbone interact. energy: -2.849 local terms energy: -227.418387 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -69.003 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: 380 Temperature: 0.950000 Total energy: -681.097173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.097173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.097173 (E_RNA) where: Base-Base interactions energy: -463.980 where: short stacking energy: -211.015 Base-Backbone interact. energy: -1.164 local terms energy: -215.953043 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -68.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -590.428218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.428218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.428218 (E_RNA) where: Base-Base interactions energy: -379.615 where: short stacking energy: -184.282 Base-Backbone interact. energy: -0.806 local terms energy: -210.007487 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -580.342152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.342152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.342152 (E_RNA) where: Base-Base interactions energy: -381.774 where: short stacking energy: -166.926 Base-Backbone interact. energy: 0.160 local terms energy: -198.728085 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -541.385905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.385905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.385905 (E_RNA) where: Base-Base interactions energy: -355.970 where: short stacking energy: -173.054 Base-Backbone interact. energy: 0.041 local terms energy: -185.457424 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -52.674 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: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -478.753357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.753357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.753357 (E_RNA) where: Base-Base interactions energy: -306.514 where: short stacking energy: -131.683 Base-Backbone interact. energy: -1.330 local terms energy: -170.910102 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -448.695220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.695220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.695220 (E_RNA) where: Base-Base interactions energy: -276.986 where: short stacking energy: -130.339 Base-Backbone interact. energy: -1.127 local terms energy: -170.582103 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -338.202788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.202788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.202788 (E_RNA) where: Base-Base interactions energy: -207.305 where: short stacking energy: -88.604 Base-Backbone interact. energy: -1.330 local terms energy: -129.568331 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -9.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -292.475334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.475334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.475334 (E_RNA) where: Base-Base interactions energy: -156.969 where: short stacking energy: -69.297 Base-Backbone interact. energy: -1.605 local terms energy: -133.901219 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: 0.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -178.262363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.262363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.262363 (E_RNA) where: Base-Base interactions energy: -57.481 where: short stacking energy: -43.708 Base-Backbone interact. energy: 0.195 local terms energy: -120.976142 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: 1.895 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: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -680.505640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.505640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.505640 (E_RNA) where: Base-Base interactions energy: -457.874 where: short stacking energy: -206.125 Base-Backbone interact. energy: 0.561 local terms energy: -223.193572 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -67.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -675.005963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.005963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.005963 (E_RNA) where: Base-Base interactions energy: -454.526 where: short stacking energy: -198.988 Base-Backbone interact. energy: -0.795 local terms energy: -219.685676 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -64.105 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: 381 Temperature: 1.000000 Total energy: -584.515376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.515376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.515376 (E_RNA) where: Base-Base interactions energy: -377.605 where: short stacking energy: -175.869 Base-Backbone interact. energy: -1.568 local terms energy: -205.342028 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -50.371 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: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -590.275534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.275534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.275534 (E_RNA) where: Base-Base interactions energy: -393.537 where: short stacking energy: -199.328 Base-Backbone interact. energy: -0.041 local terms energy: -196.697222 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -60.967 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: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -553.428379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.428379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.428379 (E_RNA) where: Base-Base interactions energy: -374.425 where: short stacking energy: -157.850 Base-Backbone interact. energy: -1.330 local terms energy: -177.673283 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -479.239917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.239917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.239917 (E_RNA) where: Base-Base interactions energy: -306.751 where: short stacking energy: -139.478 Base-Backbone interact. energy: -0.536 local terms energy: -171.952946 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -39.488 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: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -436.870162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.870162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.870162 (E_RNA) where: Base-Base interactions energy: -284.234 where: short stacking energy: -120.053 Base-Backbone interact. energy: -1.297 local terms energy: -151.339243 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -24.337 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: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -336.867089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.867089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.867089 (E_RNA) where: Base-Base interactions energy: -200.627 where: short stacking energy: -85.806 Base-Backbone interact. energy: 0.494 local terms energy: -136.733981 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -12.523 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: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -303.041938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.041938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.041938 (E_RNA) where: Base-Base interactions energy: -176.717 where: short stacking energy: -87.005 Base-Backbone interact. energy: -0.533 local terms energy: -125.791768 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -10.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -179.122386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.122386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.122386 (E_RNA) where: Base-Base interactions energy: -63.860 where: short stacking energy: -53.321 Base-Backbone interact. energy: -0.961 local terms energy: -114.302332 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -691.248881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.248881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.248881 (E_RNA) where: Base-Base interactions energy: -466.746 where: short stacking energy: -208.358 Base-Backbone interact. energy: 1.060 local terms energy: -225.562622 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -65.798 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: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -677.256532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.256532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.256532 (E_RNA) where: Base-Base interactions energy: -460.169 where: short stacking energy: -199.409 Base-Backbone interact. energy: -0.911 local terms energy: -216.177288 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -31.229 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: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -627.747681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.747681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.747681 (E_RNA) where: Base-Base interactions energy: -416.748 where: short stacking energy: -191.149 Base-Backbone interact. energy: -0.772 local terms energy: -210.227092 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -59.727 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: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -554.797502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.797502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.797502 (E_RNA) where: Base-Base interactions energy: -369.477 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.736 local terms energy: -184.584223 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -554.598429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.598429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.598429 (E_RNA) where: Base-Base interactions energy: -370.773 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.705 local terms energy: -183.120158 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -47.957 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: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -478.302048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.302048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.302048 (E_RNA) where: Base-Base interactions energy: -317.857 where: short stacking energy: -140.566 Base-Backbone interact. energy: -0.614 local terms energy: -159.831049 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -31.871 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: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -454.369369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.369369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.369369 (E_RNA) where: Base-Base interactions energy: -278.909 where: short stacking energy: -132.457 Base-Backbone interact. energy: -0.096 local terms energy: -175.364660 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -376.871827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.871827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.871827 (E_RNA) where: Base-Base interactions energy: -219.721 where: short stacking energy: -116.759 Base-Backbone interact. energy: -0.724 local terms energy: -156.427287 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -281.418484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.418484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.418484 (E_RNA) where: Base-Base interactions energy: -169.341 where: short stacking energy: -78.113 Base-Backbone interact. energy: -1.242 local terms energy: -110.834773 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -4.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -189.769392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.769392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.769392 (E_RNA) where: Base-Base interactions energy: -69.322 where: short stacking energy: -61.527 Base-Backbone interact. energy: -0.728 local terms energy: -119.719757 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -5.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -694.098120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.098120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.098120 (E_RNA) where: Base-Base interactions energy: -473.938 where: short stacking energy: -218.382 Base-Backbone interact. energy: -0.676 local terms energy: -219.484398 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -62.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -641.057935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.057935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.057935 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -202.094 Base-Backbone interact. energy: -0.114 local terms energy: -219.517460 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -63.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -662.131110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.131110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.131110 (E_RNA) where: Base-Base interactions energy: -450.073 where: short stacking energy: -199.065 Base-Backbone interact. energy: -2.065 local terms energy: -209.993673 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -66.014 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: 383 Temperature: 1.050000 Total energy: -574.022215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.022215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.022215 (E_RNA) where: Base-Base interactions energy: -371.374 where: short stacking energy: -176.917 Base-Backbone interact. energy: -0.284 local terms energy: -202.364611 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -52.685 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: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -549.844262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.844262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.844262 (E_RNA) where: Base-Base interactions energy: -361.305 where: short stacking energy: -152.868 Base-Backbone interact. energy: 1.570 local terms energy: -190.108862 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -46.814 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: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -476.581411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.581411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.581411 (E_RNA) where: Base-Base interactions energy: -328.582 where: short stacking energy: -148.980 Base-Backbone interact. energy: -0.183 local terms energy: -147.816059 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -468.769091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.769091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.769091 (E_RNA) where: Base-Base interactions energy: -309.501 where: short stacking energy: -137.444 Base-Backbone interact. energy: -0.748 local terms energy: -158.520014 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -26.204 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: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -357.513152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.513152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.513152 (E_RNA) where: Base-Base interactions energy: -200.240 where: short stacking energy: -110.051 Base-Backbone interact. energy: -0.625 local terms energy: -156.647848 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -25.693 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: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -285.458142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.458142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.458142 (E_RNA) where: Base-Base interactions energy: -166.933 where: short stacking energy: -91.517 Base-Backbone interact. energy: -0.324 local terms energy: -118.201523 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -232.024749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.024749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.024749 (E_RNA) where: Base-Base interactions energy: -124.719 where: short stacking energy: -69.808 Base-Backbone interact. energy: 0.177 local terms energy: -107.482767 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: 1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -702.173818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.173818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.173818 (E_RNA) where: Base-Base interactions energy: -474.912 where: short stacking energy: -211.136 Base-Backbone interact. energy: -1.168 local terms energy: -226.093029 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -67.571 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: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -638.460962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.460962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.460962 (E_RNA) where: Base-Base interactions energy: -413.776 where: short stacking energy: -203.278 Base-Backbone interact. energy: 1.766 local terms energy: -226.451184 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -61.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -653.985468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.985468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.985468 (E_RNA) where: Base-Base interactions energy: -456.979 where: short stacking energy: -197.895 Base-Backbone interact. energy: -0.399 local terms energy: -196.607304 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -59.276 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: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -566.840479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.840479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.840479 (E_RNA) where: Base-Base interactions energy: -376.633 where: short stacking energy: -173.602 Base-Backbone interact. energy: 0.502 local terms energy: -190.709522 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -56.403 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: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -544.548610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.548610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.548610 (E_RNA) where: Base-Base interactions energy: -373.074 where: short stacking energy: -149.590 Base-Backbone interact. energy: 0.219 local terms energy: -171.693325 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -439.726426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.726426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.726426 (E_RNA) where: Base-Base interactions energy: -277.369 where: short stacking energy: -133.289 Base-Backbone interact. energy: -0.177 local terms energy: -162.180691 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -458.605328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.605328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.605328 (E_RNA) where: Base-Base interactions energy: -297.863 where: short stacking energy: -127.822 Base-Backbone interact. energy: -2.225 local terms energy: -158.517339 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -30.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -316.859172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.859172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.859172 (E_RNA) where: Base-Base interactions energy: -182.884 where: short stacking energy: -79.335 Base-Backbone interact. energy: -0.517 local terms energy: -133.458603 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -16.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -301.437221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.437221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.437221 (E_RNA) where: Base-Base interactions energy: -163.953 where: short stacking energy: -73.992 Base-Backbone interact. energy: -0.905 local terms energy: -136.579426 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -16.703 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: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -229.028093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.028093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.028093 (E_RNA) where: Base-Base interactions energy: -123.662 where: short stacking energy: -77.330 Base-Backbone interact. energy: -0.927 local terms energy: -104.439080 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -9.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -685.437696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.437696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.437696 (E_RNA) where: Base-Base interactions energy: -459.095 where: short stacking energy: -206.329 Base-Backbone interact. energy: -0.623 local terms energy: -225.719356 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -29.901 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: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -691.778050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.778050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.778050 (E_RNA) where: Base-Base interactions energy: -467.584 where: short stacking energy: -198.780 Base-Backbone interact. energy: -0.486 local terms energy: -223.707955 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -57.814 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: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -624.143539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.143539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.143539 (E_RNA) where: Base-Base interactions energy: -424.036 where: short stacking energy: -201.440 Base-Backbone interact. energy: 0.144 local terms energy: -200.251407 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -58.391 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: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -568.588269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.588269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588269 (E_RNA) where: Base-Base interactions energy: -366.528 where: short stacking energy: -172.059 Base-Backbone interact. energy: 0.013 local terms energy: -202.073271 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -60.265 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: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -540.105297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.105297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.105297 (E_RNA) where: Base-Base interactions energy: -366.433 where: short stacking energy: -170.487 Base-Backbone interact. energy: -0.404 local terms energy: -173.268516 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -48.600 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: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -481.640294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.640294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.640294 (E_RNA) where: Base-Base interactions energy: -331.282 where: short stacking energy: -139.903 Base-Backbone interact. energy: -0.643 local terms energy: -149.715860 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -370.727459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.727459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.727459 (E_RNA) where: Base-Base interactions energy: -226.152 where: short stacking energy: -100.071 Base-Backbone interact. energy: 1.445 local terms energy: -146.020969 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -20.486 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: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -336.847677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.847677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.847677 (E_RNA) where: Base-Base interactions energy: -198.031 where: short stacking energy: -84.737 Base-Backbone interact. energy: -0.635 local terms energy: -138.181698 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -5.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -270.009689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.009689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.009689 (E_RNA) where: Base-Base interactions energy: -158.835 where: short stacking energy: -91.035 Base-Backbone interact. energy: -0.732 local terms energy: -110.443089 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -1.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -251.881331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.881331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.881331 (E_RNA) where: Base-Base interactions energy: -145.167 where: short stacking energy: -73.421 Base-Backbone interact. energy: -0.598 local terms energy: -106.115510 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -11.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -670.851187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.851187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.851187 (E_RNA) where: Base-Base interactions energy: -456.836 where: short stacking energy: -200.040 Base-Backbone interact. energy: -0.598 local terms energy: -213.417885 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -60.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -685.224048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.224048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.224048 (E_RNA) where: Base-Base interactions energy: -469.270 where: short stacking energy: -213.449 Base-Backbone interact. energy: -0.997 local terms energy: -214.956779 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -63.807 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: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -626.406818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.406818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.406818 (E_RNA) where: Base-Base interactions energy: -423.582 where: short stacking energy: -196.200 Base-Backbone interact. energy: -0.059 local terms energy: -202.765468 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -64.247 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: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -572.350393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.350393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.350393 (E_RNA) where: Base-Base interactions energy: -380.493 where: short stacking energy: -176.838 Base-Backbone interact. energy: -0.722 local terms energy: -191.135391 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -549.465921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.465921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.465921 (E_RNA) where: Base-Base interactions energy: -359.282 where: short stacking energy: -157.279 Base-Backbone interact. energy: -1.834 local terms energy: -188.349902 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -25.416 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: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -467.786101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.786101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.786101 (E_RNA) where: Base-Base interactions energy: -308.680 where: short stacking energy: -136.935 Base-Backbone interact. energy: -0.593 local terms energy: -158.513447 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -429.192967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.192967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.192967 (E_RNA) where: Base-Base interactions energy: -275.149 where: short stacking energy: -123.209 Base-Backbone interact. energy: -0.235 local terms energy: -153.808874 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -29.970 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: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -327.540568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.540568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.540568 (E_RNA) where: Base-Base interactions energy: -202.627 where: short stacking energy: -99.473 Base-Backbone interact. energy: 1.519 local terms energy: -126.432821 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -12.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -252.315380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.315380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.315380 (E_RNA) where: Base-Base interactions energy: -126.228 where: short stacking energy: -73.392 Base-Backbone interact. energy: 0.322 local terms energy: -126.409624 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -9.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -254.992303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.992303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.992303 (E_RNA) where: Base-Base interactions energy: -128.713 where: short stacking energy: -68.610 Base-Backbone interact. energy: -0.354 local terms energy: -125.924653 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -15.092 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: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -685.124262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.124262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.124262 (E_RNA) where: Base-Base interactions energy: -467.816 where: short stacking energy: -203.475 Base-Backbone interact. energy: -0.747 local terms energy: -216.561684 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -61.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -667.925784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.925784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.925784 (E_RNA) where: Base-Base interactions energy: -449.177 where: short stacking energy: -207.161 Base-Backbone interact. energy: -1.447 local terms energy: -217.301904 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -67.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -631.548441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.548441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.548441 (E_RNA) where: Base-Base interactions energy: -417.382 where: short stacking energy: -199.174 Base-Backbone interact. energy: -0.367 local terms energy: -213.798925 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -62.940 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: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -595.357388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.357388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.357388 (E_RNA) where: Base-Base interactions energy: -399.380 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.952 local terms energy: -195.026049 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -59.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -558.900718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.900718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.900718 (E_RNA) where: Base-Base interactions energy: -389.208 where: short stacking energy: -166.912 Base-Backbone interact. energy: 1.582 local terms energy: -171.275139 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -474.239533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.239533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.239533 (E_RNA) where: Base-Base interactions energy: -308.778 where: short stacking energy: -119.614 Base-Backbone interact. energy: -0.702 local terms energy: -164.760178 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -398.584115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.584115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.584115 (E_RNA) where: Base-Base interactions energy: -254.693 where: short stacking energy: -108.484 Base-Backbone interact. energy: 0.794 local terms energy: -144.684652 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -282.078829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.078829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.078829 (E_RNA) where: Base-Base interactions energy: -143.510 where: short stacking energy: -84.170 Base-Backbone interact. energy: -1.018 local terms energy: -137.550755 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -16.614 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: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -316.907155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.907155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.907155 (E_RNA) where: Base-Base interactions energy: -174.961 where: short stacking energy: -86.283 Base-Backbone interact. energy: 0.138 local terms energy: -142.084368 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -24.412 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: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -241.617564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.617564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.617564 (E_RNA) where: Base-Base interactions energy: -124.008 where: short stacking energy: -66.082 Base-Backbone interact. energy: -0.791 local terms energy: -116.817694 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: 0.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -683.597213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.597213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.597213 (E_RNA) where: Base-Base interactions energy: -465.873 where: short stacking energy: -193.744 Base-Backbone interact. energy: -0.559 local terms energy: -217.165465 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -60.086 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: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -662.392544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.392544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.392544 (E_RNA) where: Base-Base interactions energy: -441.356 where: short stacking energy: -203.183 Base-Backbone interact. energy: -0.918 local terms energy: -220.118424 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -61.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -634.352776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.352776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.352776 (E_RNA) where: Base-Base interactions energy: -426.418 where: short stacking energy: -201.404 Base-Backbone interact. energy: -0.025 local terms energy: -207.909632 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -60.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -600.577600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.577600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.577600 (E_RNA) where: Base-Base interactions energy: -398.227 where: short stacking energy: -177.597 Base-Backbone interact. energy: -1.943 local terms energy: -200.407633 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -58.933 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: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -528.847829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.847829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.847829 (E_RNA) where: Base-Base interactions energy: -359.924 where: short stacking energy: -150.633 Base-Backbone interact. energy: -0.499 local terms energy: -168.425241 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -46.293 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: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -458.865998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.865998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.865998 (E_RNA) where: Base-Base interactions energy: -300.457 where: short stacking energy: -126.203 Base-Backbone interact. energy: 0.103 local terms energy: -158.512442 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -398.087454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.087454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.087454 (E_RNA) where: Base-Base interactions energy: -259.557 where: short stacking energy: -118.087 Base-Backbone interact. energy: 2.472 local terms energy: -141.003146 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -23.262 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: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -274.625519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.625519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.625519 (E_RNA) where: Base-Base interactions energy: -134.867 where: short stacking energy: -83.415 Base-Backbone interact. energy: -0.697 local terms energy: -139.061241 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -16.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -252.044915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.044915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.044915 (E_RNA) where: Base-Base interactions energy: -134.966 where: short stacking energy: -71.986 Base-Backbone interact. energy: 0.697 local terms energy: -117.775781 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -292.387855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.387855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.387855 (E_RNA) where: Base-Base interactions energy: -172.251 where: short stacking energy: -84.092 Base-Backbone interact. energy: 0.738 local terms energy: -120.874043 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -688.463503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.463503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.463503 (E_RNA) where: Base-Base interactions energy: -476.625 where: short stacking energy: -200.418 Base-Backbone interact. energy: -0.176 local terms energy: -211.662770 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -31.117 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: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -663.297475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.297475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.297475 (E_RNA) where: Base-Base interactions energy: -452.847 where: short stacking energy: -205.647 Base-Backbone interact. energy: -0.535 local terms energy: -209.916060 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -63.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -628.950192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.950192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.950192 (E_RNA) where: Base-Base interactions energy: -410.386 where: short stacking energy: -196.625 Base-Backbone interact. energy: -0.089 local terms energy: -218.475021 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -61.823 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: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -596.583166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.583166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.583166 (E_RNA) where: Base-Base interactions energy: -417.224 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.449 local terms energy: -178.910899 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -518.148768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.148768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.148768 (E_RNA) where: Base-Base interactions energy: -343.681 where: short stacking energy: -147.922 Base-Backbone interact. energy: 0.359 local terms energy: -174.826549 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -452.883898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.883898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.883898 (E_RNA) where: Base-Base interactions energy: -280.609 where: short stacking energy: -137.655 Base-Backbone interact. energy: -0.233 local terms energy: -172.042174 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -31.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -440.744643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.744643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.744643 (E_RNA) where: Base-Base interactions energy: -294.487 where: short stacking energy: -138.859 Base-Backbone interact. energy: 1.674 local terms energy: -147.932046 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -31.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -284.359153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.359153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.359153 (E_RNA) where: Base-Base interactions energy: -142.041 where: short stacking energy: -76.239 Base-Backbone interact. energy: 2.941 local terms energy: -145.259344 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -8.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -305.516706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.516706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.516706 (E_RNA) where: Base-Base interactions energy: -174.856 where: short stacking energy: -93.910 Base-Backbone interact. energy: -0.156 local terms energy: -130.504355 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -8.692 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: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -289.607298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.607298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.607298 (E_RNA) where: Base-Base interactions energy: -182.472 where: short stacking energy: -79.814 Base-Backbone interact. energy: -0.893 local terms energy: -106.241786 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -6.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -698.865134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.865134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.865134 (E_RNA) where: Base-Base interactions energy: -483.842 where: short stacking energy: -212.549 Base-Backbone interact. energy: 0.163 local terms energy: -215.186392 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -63.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -668.006530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.006530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.006530 (E_RNA) where: Base-Base interactions energy: -446.950 where: short stacking energy: -200.666 Base-Backbone interact. energy: -2.122 local terms energy: -218.934917 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -66.922 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: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -624.108630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.108630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.108630 (E_RNA) where: Base-Base interactions energy: -420.082 where: short stacking energy: -196.370 Base-Backbone interact. energy: -0.007 local terms energy: -204.019871 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -60.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -584.789565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.789565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.789565 (E_RNA) where: Base-Base interactions energy: -386.557 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.062 local terms energy: -198.170989 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -48.114 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: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -555.926499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.926499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.926499 (E_RNA) where: Base-Base interactions energy: -366.569 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.486 local terms energy: -188.872022 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -416.138429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.138429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.138429 (E_RNA) where: Base-Base interactions energy: -262.307 where: short stacking energy: -121.945 Base-Backbone interact. energy: -0.543 local terms energy: -153.288759 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -21.279 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: 390 Temperature: 1.200000 Total energy: -450.209429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.209429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.209429 (E_RNA) where: Base-Base interactions energy: -293.502 where: short stacking energy: -123.050 Base-Backbone interact. energy: -1.309 local terms energy: -155.397540 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -26.578 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: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -251.087849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.087849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.087849 (E_RNA) where: Base-Base interactions energy: -119.861 where: short stacking energy: -69.989 Base-Backbone interact. energy: 3.057 local terms energy: -134.283670 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -5.033 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: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -243.853485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.853485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.853485 (E_RNA) where: Base-Base interactions energy: -120.578 where: short stacking energy: -67.729 Base-Backbone interact. energy: -0.252 local terms energy: -123.022850 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -8.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -226.726396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.726396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.726396 (E_RNA) where: Base-Base interactions energy: -108.803 where: short stacking energy: -58.450 Base-Backbone interact. energy: -2.212 local terms energy: -115.711107 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -8.097 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: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -678.777084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.777084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.777084 (E_RNA) where: Base-Base interactions energy: -461.830 where: short stacking energy: -203.525 Base-Backbone interact. energy: -0.565 local terms energy: -216.381834 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -61.483 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: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -645.291140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.291140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.291140 (E_RNA) where: Base-Base interactions energy: -441.426 where: short stacking energy: -195.164 Base-Backbone interact. energy: -0.244 local terms energy: -203.620859 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -64.067 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: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -667.064630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.064630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.064630 (E_RNA) where: Base-Base interactions energy: -454.834 where: short stacking energy: -207.499 Base-Backbone interact. energy: -0.422 local terms energy: -211.808384 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -60.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -571.336002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.336002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.336002 (E_RNA) where: Base-Base interactions energy: -366.860 where: short stacking energy: -169.530 Base-Backbone interact. energy: -0.082 local terms energy: -204.393810 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -56.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -550.967388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.967388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.967388 (E_RNA) where: Base-Base interactions energy: -373.152 where: short stacking energy: -142.613 Base-Backbone interact. energy: -0.898 local terms energy: -176.917455 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -42.286 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: 391 Temperature: 1.150000 Total energy: -461.717578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.717578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.717578 (E_RNA) where: Base-Base interactions energy: -303.941 where: short stacking energy: -132.870 Base-Backbone interact. energy: -1.146 local terms energy: -156.630074 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -26.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -412.355232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.355232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.355232 (E_RNA) where: Base-Base interactions energy: -270.268 where: short stacking energy: -113.594 Base-Backbone interact. energy: -0.315 local terms energy: -141.771761 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -26.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -243.176173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.176173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.176173 (E_RNA) where: Base-Base interactions energy: -130.389 where: short stacking energy: -74.599 Base-Backbone interact. energy: -0.393 local terms energy: -112.394467 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: 0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -241.123001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.123001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.123001 (E_RNA) where: Base-Base interactions energy: -114.510 where: short stacking energy: -59.110 Base-Backbone interact. energy: -0.366 local terms energy: -126.247115 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -8.453 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: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -173.750523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.750523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.750523 (E_RNA) where: Base-Base interactions energy: -69.542 where: short stacking energy: -47.241 Base-Backbone interact. energy: 0.431 local terms energy: -104.638863 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: 4.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -688.256470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.256470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.256470 (E_RNA) where: Base-Base interactions energy: -468.105 where: short stacking energy: -210.608 Base-Backbone interact. energy: -0.819 local terms energy: -219.332984 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -61.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -627.172088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.172088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.172088 (E_RNA) where: Base-Base interactions energy: -414.291 where: short stacking energy: -194.628 Base-Backbone interact. energy: -0.156 local terms energy: -212.724566 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -61.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -656.590631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.590631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.590631 (E_RNA) where: Base-Base interactions energy: -445.443 where: short stacking energy: -205.697 Base-Backbone interact. energy: -3.279 local terms energy: -207.867907 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -28.982 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: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -559.121873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.121873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.121873 (E_RNA) where: Base-Base interactions energy: -356.821 where: short stacking energy: -165.922 Base-Backbone interact. energy: 0.820 local terms energy: -203.120509 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -553.932686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.932686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.932686 (E_RNA) where: Base-Base interactions energy: -386.878 where: short stacking energy: -155.965 Base-Backbone interact. energy: -1.863 local terms energy: -165.191677 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -36.548 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: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -459.556622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.556622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.556622 (E_RNA) where: Base-Base interactions energy: -297.407 where: short stacking energy: -115.365 Base-Backbone interact. energy: -1.356 local terms energy: -160.793186 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -26.240 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: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -414.551940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.551940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.551940 (E_RNA) where: Base-Base interactions energy: -249.662 where: short stacking energy: -108.166 Base-Backbone interact. energy: 0.147 local terms energy: -165.036836 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -274.507631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.507631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.507631 (E_RNA) where: Base-Base interactions energy: -148.371 where: short stacking energy: -80.937 Base-Backbone interact. energy: 1.250 local terms energy: -127.386010 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -14.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -186.967993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.967993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.967993 (E_RNA) where: Base-Base interactions energy: -65.192 where: short stacking energy: -59.044 Base-Backbone interact. energy: -0.631 local terms energy: -121.144846 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -4.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -277.956521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.956521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.956521 (E_RNA) where: Base-Base interactions energy: -149.215 where: short stacking energy: -64.341 Base-Backbone interact. energy: 0.973 local terms energy: -129.714428 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -5.353 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: 393 Temperature: 0.900000 Total energy: -677.901397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.901397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.901397 (E_RNA) where: Base-Base interactions energy: -456.834 where: short stacking energy: -205.608 Base-Backbone interact. energy: -0.231 local terms energy: -220.836532 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -63.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -672.147869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.147869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.147869 (E_RNA) where: Base-Base interactions energy: -447.848 where: short stacking energy: -214.109 Base-Backbone interact. energy: -2.179 local terms energy: -222.120427 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -65.536 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: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -623.944171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.944171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.944171 (E_RNA) where: Base-Base interactions energy: -412.984 where: short stacking energy: -186.722 Base-Backbone interact. energy: 1.159 local terms energy: -212.119331 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -61.960 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: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -581.713585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.713585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.713585 (E_RNA) where: Base-Base interactions energy: -382.319 where: short stacking energy: -171.421 Base-Backbone interact. energy: 0.101 local terms energy: -199.495527 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -54.436 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: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -540.722097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.722097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.722097 (E_RNA) where: Base-Base interactions energy: -356.168 where: short stacking energy: -149.023 Base-Backbone interact. energy: -1.381 local terms energy: -183.173420 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -498.157301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.157301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.157301 (E_RNA) where: Base-Base interactions energy: -321.639 where: short stacking energy: -136.465 Base-Backbone interact. energy: -3.448 local terms energy: -173.069635 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -411.578905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.578905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.578905 (E_RNA) where: Base-Base interactions energy: -262.140 where: short stacking energy: -109.842 Base-Backbone interact. energy: 0.325 local terms energy: -149.763397 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -24.593 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: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -213.171179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.171179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.171179 (E_RNA) where: Base-Base interactions energy: -106.287 where: short stacking energy: -32.476 Base-Backbone interact. energy: -0.684 local terms energy: -106.200786 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: 3.482 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: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -283.485579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.485579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.485579 (E_RNA) where: Base-Base interactions energy: -166.352 where: short stacking energy: -81.487 Base-Backbone interact. energy: -0.576 local terms energy: -116.557423 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -15.676 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: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -263.144704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.144704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.144704 (E_RNA) where: Base-Base interactions energy: -142.055 where: short stacking energy: -72.087 Base-Backbone interact. energy: -1.513 local terms energy: -119.577502 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -1.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -684.221599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.221599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.221599 (E_RNA) where: Base-Base interactions energy: -465.976 where: short stacking energy: -218.853 Base-Backbone interact. energy: -0.848 local terms energy: -217.397232 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -61.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -663.512715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.512715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.512715 (E_RNA) where: Base-Base interactions energy: -455.061 where: short stacking energy: -196.948 Base-Backbone interact. energy: -0.488 local terms energy: -207.963847 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -60.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -602.183211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.183211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.183211 (E_RNA) where: Base-Base interactions energy: -400.301 where: short stacking energy: -188.967 Base-Backbone interact. energy: -0.965 local terms energy: -200.917286 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -56.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -608.940007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.940007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.940007 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -194.107 Base-Backbone interact. energy: -1.100 local terms energy: -192.417330 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -19.807 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: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -540.481580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.481580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.481580 (E_RNA) where: Base-Base interactions energy: -367.558 where: short stacking energy: -168.077 Base-Backbone interact. energy: -1.286 local terms energy: -171.637266 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -45.386 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: 394 Temperature: 1.150000 Total energy: -503.624911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.624911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.624911 (E_RNA) where: Base-Base interactions energy: -334.664 where: short stacking energy: -133.773 Base-Backbone interact. energy: -1.169 local terms energy: -167.792249 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -32.207 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: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -403.754244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.754244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.754244 (E_RNA) where: Base-Base interactions energy: -253.015 where: short stacking energy: -105.834 Base-Backbone interact. energy: -0.541 local terms energy: -150.198403 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -196.725912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.725912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.725912 (E_RNA) where: Base-Base interactions energy: -72.085 where: short stacking energy: -63.818 Base-Backbone interact. energy: -0.309 local terms energy: -124.331857 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -257.206559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.206559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.206559 (E_RNA) where: Base-Base interactions energy: -135.812 where: short stacking energy: -76.872 Base-Backbone interact. energy: -0.950 local terms energy: -120.444620 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -7.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -247.874882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.874882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.874882 (E_RNA) where: Base-Base interactions energy: -127.168 where: short stacking energy: -68.184 Base-Backbone interact. energy: -0.742 local terms energy: -119.964411 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: 0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -683.147648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.147648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.147648 (E_RNA) where: Base-Base interactions energy: -468.194 where: short stacking energy: -208.171 Base-Backbone interact. energy: -0.353 local terms energy: -214.600617 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -61.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -667.896410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.896410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.896410 (E_RNA) where: Base-Base interactions energy: -461.716 where: short stacking energy: -201.647 Base-Backbone interact. energy: -1.534 local terms energy: -204.646110 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -56.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -604.149906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.149906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.149906 (E_RNA) where: Base-Base interactions energy: -397.746 where: short stacking energy: -175.649 Base-Backbone interact. energy: 0.712 local terms energy: -207.115516 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -53.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -559.283888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.283888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.283888 (E_RNA) where: Base-Base interactions energy: -378.348 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.626 local terms energy: -180.309456 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -39.396 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: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -584.744091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.744091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.744091 (E_RNA) where: Base-Base interactions energy: -390.808 where: short stacking energy: -191.811 Base-Backbone interact. energy: -0.813 local terms energy: -193.122770 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -528.524946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.524946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.524946 (E_RNA) where: Base-Base interactions energy: -346.525 where: short stacking energy: -144.840 Base-Backbone interact. energy: -0.811 local terms energy: -181.188420 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -407.277156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.277156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.277156 (E_RNA) where: Base-Base interactions energy: -257.383 where: short stacking energy: -107.014 Base-Backbone interact. energy: -0.323 local terms energy: -149.571318 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -20.144 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: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -253.712898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.712898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.712898 (E_RNA) where: Base-Base interactions energy: -124.301 where: short stacking energy: -68.305 Base-Backbone interact. energy: -0.093 local terms energy: -129.318280 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -13.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -192.266500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.266500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.266500 (E_RNA) where: Base-Base interactions energy: -75.363 where: short stacking energy: -61.392 Base-Backbone interact. energy: -1.610 local terms energy: -115.294095 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -14.835 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: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -254.245739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.245739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.245739 (E_RNA) where: Base-Base interactions energy: -126.850 where: short stacking energy: -79.957 Base-Backbone interact. energy: 1.281 local terms energy: -128.676199 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.493 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: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -684.845828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.845828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.845828 (E_RNA) where: Base-Base interactions energy: -471.788 where: short stacking energy: -199.442 Base-Backbone interact. energy: 0.967 local terms energy: -214.024798 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -60.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -678.070531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.070531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.070531 (E_RNA) where: Base-Base interactions energy: -456.020 where: short stacking energy: -208.538 Base-Backbone interact. energy: 0.358 local terms energy: -222.407748 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -60.280 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: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -618.764758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.764758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.764758 (E_RNA) where: Base-Base interactions energy: -416.079 where: short stacking energy: -178.126 Base-Backbone interact. energy: -1.994 local terms energy: -200.691764 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -51.665 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: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -574.450234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.450234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.450234 (E_RNA) where: Base-Base interactions energy: -392.995 where: short stacking energy: -167.678 Base-Backbone interact. energy: -0.505 local terms energy: -180.950955 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -592.855404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.855404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.855404 (E_RNA) where: Base-Base interactions energy: -397.617 where: short stacking energy: -184.211 Base-Backbone interact. energy: 2.044 local terms energy: -197.281497 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -54.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -488.130251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.130251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.130251 (E_RNA) where: Base-Base interactions energy: -325.499 where: short stacking energy: -131.958 Base-Backbone interact. energy: -1.125 local terms energy: -161.506560 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -29.014 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: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -453.974908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.974908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.974908 (E_RNA) where: Base-Base interactions energy: -284.355 where: short stacking energy: -135.674 Base-Backbone interact. energy: 1.729 local terms energy: -171.349138 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -38.026 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: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -283.432808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.432808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.432808 (E_RNA) where: Base-Base interactions energy: -148.387 where: short stacking energy: -86.110 Base-Backbone interact. energy: -0.200 local terms energy: -134.845727 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -10.322 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: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -261.954537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.954537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.954537 (E_RNA) where: Base-Base interactions energy: -137.157 where: short stacking energy: -77.357 Base-Backbone interact. energy: 1.597 local terms energy: -126.394297 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -24.685 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: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -181.246878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.246878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.246878 (E_RNA) where: Base-Base interactions energy: -48.445 where: short stacking energy: -43.720 Base-Backbone interact. energy: -1.044 local terms energy: -131.758309 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -2.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -686.574996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.574996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.574996 (E_RNA) where: Base-Base interactions energy: -461.972 where: short stacking energy: -203.726 Base-Backbone interact. energy: -0.254 local terms energy: -224.349054 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -32.215 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: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -664.585573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.585573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.585573 (E_RNA) where: Base-Base interactions energy: -455.889 where: short stacking energy: -203.376 Base-Backbone interact. energy: 1.267 local terms energy: -209.963968 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -63.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -597.820150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.820150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.820150 (E_RNA) where: Base-Base interactions energy: -394.919 where: short stacking energy: -170.062 Base-Backbone interact. energy: -1.901 local terms energy: -201.000008 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -49.697 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: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -604.366762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.366762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.366762 (E_RNA) where: Base-Base interactions energy: -401.645 where: short stacking energy: -183.730 Base-Backbone interact. energy: -0.185 local terms energy: -202.536809 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -550.652134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.652134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.652134 (E_RNA) where: Base-Base interactions energy: -368.779 where: short stacking energy: -160.146 Base-Backbone interact. energy: -1.256 local terms energy: -180.617115 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -46.723 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: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -495.782066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.782066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.782066 (E_RNA) where: Base-Base interactions energy: -337.101 where: short stacking energy: -144.386 Base-Backbone interact. energy: -2.380 local terms energy: -156.301147 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -34.163 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: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -450.440430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.440430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.440430 (E_RNA) where: Base-Base interactions energy: -282.642 where: short stacking energy: -135.186 Base-Backbone interact. energy: -0.195 local terms energy: -167.603954 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -28.564 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: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -289.409879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.409879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.409879 (E_RNA) where: Base-Base interactions energy: -158.514 where: short stacking energy: -78.654 Base-Backbone interact. energy: -0.515 local terms energy: -130.380933 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -14.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -279.289000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.289000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.289000 (E_RNA) where: Base-Base interactions energy: -147.973 where: short stacking energy: -77.791 Base-Backbone interact. energy: -1.628 local terms energy: -129.688379 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -8.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -169.274701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.274701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.274701 (E_RNA) where: Base-Base interactions energy: -66.612 where: short stacking energy: -56.046 Base-Backbone interact. energy: 2.541 local terms energy: -105.204034 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: 8.898 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: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -688.197870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.197870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.197870 (E_RNA) where: Base-Base interactions energy: -473.302 where: short stacking energy: -194.134 Base-Backbone interact. energy: -0.848 local terms energy: -214.048376 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -56.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -677.337612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.337612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.337612 (E_RNA) where: Base-Base interactions energy: -460.724 where: short stacking energy: -208.042 Base-Backbone interact. energy: 0.387 local terms energy: -216.999777 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -65.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -637.279065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.279065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.279065 (E_RNA) where: Base-Base interactions energy: -429.886 where: short stacking energy: -205.567 Base-Backbone interact. energy: -0.031 local terms energy: -207.362075 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -66.719 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: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -563.620068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.620068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.620068 (E_RNA) where: Base-Base interactions energy: -386.165 where: short stacking energy: -174.442 Base-Backbone interact. energy: -0.563 local terms energy: -176.892226 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -541.277136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.277136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.277136 (E_RNA) where: Base-Base interactions energy: -342.881 where: short stacking energy: -153.719 Base-Backbone interact. energy: 0.431 local terms energy: -198.826250 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -506.475448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.475448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.475448 (E_RNA) where: Base-Base interactions energy: -345.831 where: short stacking energy: -143.147 Base-Backbone interact. energy: 1.378 local terms energy: -162.021972 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -449.310651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.310651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.310651 (E_RNA) where: Base-Base interactions energy: -288.217 where: short stacking energy: -140.209 Base-Backbone interact. energy: 2.016 local terms energy: -163.109691 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -35.877 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: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -272.722925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.722925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.722925 (E_RNA) where: Base-Base interactions energy: -136.079 where: short stacking energy: -96.425 Base-Backbone interact. energy: -0.239 local terms energy: -136.404875 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -17.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -242.714927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.714927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.714927 (E_RNA) where: Base-Base interactions energy: -121.221 where: short stacking energy: -73.283 Base-Backbone interact. energy: -0.324 local terms energy: -121.169672 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -4.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -179.825352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.825352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.825352 (E_RNA) where: Base-Base interactions energy: -59.641 where: short stacking energy: -51.772 Base-Backbone interact. energy: 0.935 local terms energy: -121.119077 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: 2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -693.224750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.224750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.224750 (E_RNA) where: Base-Base interactions energy: -466.520 where: short stacking energy: -203.036 Base-Backbone interact. energy: -0.685 local terms energy: -226.020075 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -33.603 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: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -674.876040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.876040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.876040 (E_RNA) where: Base-Base interactions energy: -454.263 where: short stacking energy: -214.109 Base-Backbone interact. energy: -0.231 local terms energy: -220.382025 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -30.211 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: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -635.481224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.481224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.481224 (E_RNA) where: Base-Base interactions energy: -437.091 where: short stacking energy: -220.912 Base-Backbone interact. energy: -0.034 local terms energy: -198.355851 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -62.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -550.938969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.938969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.938969 (E_RNA) where: Base-Base interactions energy: -370.128 where: short stacking energy: -167.361 Base-Backbone interact. energy: -0.971 local terms energy: -179.839452 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -540.154096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.154096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.154096 (E_RNA) where: Base-Base interactions energy: -358.464 where: short stacking energy: -148.322 Base-Backbone interact. energy: -0.646 local terms energy: -181.044087 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -39.705 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: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -508.305146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.305146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.305146 (E_RNA) where: Base-Base interactions energy: -342.794 where: short stacking energy: -136.686 Base-Backbone interact. energy: 0.553 local terms energy: -166.064075 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -20.263 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: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -471.256631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.256631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.256631 (E_RNA) where: Base-Base interactions energy: -309.092 where: short stacking energy: -143.330 Base-Backbone interact. energy: 0.905 local terms energy: -163.069295 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -276.144428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.144428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.144428 (E_RNA) where: Base-Base interactions energy: -146.512 where: short stacking energy: -80.970 Base-Backbone interact. energy: 0.162 local terms energy: -129.794879 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -15.480 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: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -203.598843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.598843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.598843 (E_RNA) where: Base-Base interactions energy: -77.880 where: short stacking energy: -75.241 Base-Backbone interact. energy: -0.146 local terms energy: -125.573089 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -12.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -188.564012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.564012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.564012 (E_RNA) where: Base-Base interactions energy: -78.747 where: short stacking energy: -75.839 Base-Backbone interact. energy: -0.133 local terms energy: -109.684057 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -9.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -693.986207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.986207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.986207 (E_RNA) where: Base-Base interactions energy: -477.263 where: short stacking energy: -200.734 Base-Backbone interact. energy: -0.785 local terms energy: -215.938665 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -60.038 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: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -656.892345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.892345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.892345 (E_RNA) where: Base-Base interactions energy: -451.366 where: short stacking energy: -213.179 Base-Backbone interact. energy: -1.562 local terms energy: -203.964439 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -63.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -629.134094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.134094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.134094 (E_RNA) where: Base-Base interactions energy: -415.133 where: short stacking energy: -209.154 Base-Backbone interact. energy: -0.374 local terms energy: -213.627692 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -30.135 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: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -534.125101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.125101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.125101 (E_RNA) where: Base-Base interactions energy: -345.356 where: short stacking energy: -149.646 Base-Backbone interact. energy: -0.185 local terms energy: -188.584540 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -540.540568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.540568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.540568 (E_RNA) where: Base-Base interactions energy: -370.150 where: short stacking energy: -146.963 Base-Backbone interact. energy: -1.749 local terms energy: -168.642135 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -31.977 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: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -533.628777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.628777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.628777 (E_RNA) where: Base-Base interactions energy: -349.269 where: short stacking energy: -153.604 Base-Backbone interact. energy: -1.663 local terms energy: -182.696941 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -488.211378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.211378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.211378 (E_RNA) where: Base-Base interactions energy: -333.893 where: short stacking energy: -168.844 Base-Backbone interact. energy: 1.421 local terms energy: -155.738683 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -291.715000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.715000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.715000 (E_RNA) where: Base-Base interactions energy: -144.079 where: short stacking energy: -87.443 Base-Backbone interact. energy: -1.943 local terms energy: -145.693430 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -20.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -191.336781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.336781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.336781 (E_RNA) where: Base-Base interactions energy: -76.380 where: short stacking energy: -68.129 Base-Backbone interact. energy: -0.286 local terms energy: -114.670634 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -10.527 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: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -185.460357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.460357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.460357 (E_RNA) where: Base-Base interactions energy: -82.641 where: short stacking energy: -51.244 Base-Backbone interact. energy: -0.650 local terms energy: -102.170243 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -693.843380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.843380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.843380 (E_RNA) where: Base-Base interactions energy: -476.144 where: short stacking energy: -196.655 Base-Backbone interact. energy: 0.168 local terms energy: -217.867490 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -60.790 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: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -652.492976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.492976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.492976 (E_RNA) where: Base-Base interactions energy: -442.713 where: short stacking energy: -202.880 Base-Backbone interact. energy: -1.616 local terms energy: -208.164937 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -62.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -630.276004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.276004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.276004 (E_RNA) where: Base-Base interactions energy: -423.446 where: short stacking energy: -185.597 Base-Backbone interact. energy: -1.604 local terms energy: -205.225600 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -60.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -550.798711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.798711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.798711 (E_RNA) where: Base-Base interactions energy: -365.730 where: short stacking energy: -157.663 Base-Backbone interact. energy: -1.347 local terms energy: -183.721485 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -29.712 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: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -525.725497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.725497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.725497 (E_RNA) where: Base-Base interactions energy: -357.673 where: short stacking energy: -153.851 Base-Backbone interact. energy: -1.165 local terms energy: -166.887799 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -561.792950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.792950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.792950 (E_RNA) where: Base-Base interactions energy: -378.726 where: short stacking energy: -157.095 Base-Backbone interact. energy: -2.512 local terms energy: -180.555089 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -443.546726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.546726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.546726 (E_RNA) where: Base-Base interactions energy: -292.816 where: short stacking energy: -142.374 Base-Backbone interact. energy: -0.287 local terms energy: -150.443480 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -36.513 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: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -203.435049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.435049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.435049 (E_RNA) where: Base-Base interactions energy: -69.429 where: short stacking energy: -63.349 Base-Backbone interact. energy: -0.451 local terms energy: -133.555701 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -4.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -263.929125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.929125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.929125 (E_RNA) where: Base-Base interactions energy: -133.566 where: short stacking energy: -72.761 Base-Backbone interact. energy: -0.489 local terms energy: -129.873772 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -11.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -163.510784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.510784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.510784 (E_RNA) where: Base-Base interactions energy: -56.663 where: short stacking energy: -54.543 Base-Backbone interact. energy: -0.464 local terms energy: -106.383490 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: 0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -694.790888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.790888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.790888 (E_RNA) where: Base-Base interactions energy: -474.492 where: short stacking energy: -211.101 Base-Backbone interact. energy: -0.412 local terms energy: -219.887807 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -60.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -676.767082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.767082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.767082 (E_RNA) where: Base-Base interactions energy: -461.029 where: short stacking energy: -206.960 Base-Backbone interact. energy: -3.007 local terms energy: -212.730901 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -65.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -638.933163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.933163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.933163 (E_RNA) where: Base-Base interactions energy: -429.910 where: short stacking energy: -212.222 Base-Backbone interact. energy: -0.090 local terms energy: -208.933953 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -67.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -570.921886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.921886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.921886 (E_RNA) where: Base-Base interactions energy: -382.881 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.128 local terms energy: -187.912729 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -27.569 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: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -534.126136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.126136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.126136 (E_RNA) where: Base-Base interactions energy: -365.065 where: short stacking energy: -143.531 Base-Backbone interact. energy: -0.867 local terms energy: -168.194367 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -518.697269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.697269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.697269 (E_RNA) where: Base-Base interactions energy: -331.160 where: short stacking energy: -149.216 Base-Backbone interact. energy: -2.115 local terms energy: -185.422400 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -489.153446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.153446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.153446 (E_RNA) where: Base-Base interactions energy: -329.950 where: short stacking energy: -149.700 Base-Backbone interact. energy: -0.663 local terms energy: -158.540955 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -208.409865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.409865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.409865 (E_RNA) where: Base-Base interactions energy: -81.139 where: short stacking energy: -74.222 Base-Backbone interact. energy: 0.282 local terms energy: -127.552795 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -10.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -240.835104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.835104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.835104 (E_RNA) where: Base-Base interactions energy: -136.071 where: short stacking energy: -78.510 Base-Backbone interact. energy: -0.648 local terms energy: -104.116150 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -4.413 tors. eta vs tors. theta energy: -10.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -175.895133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.895133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.895133 (E_RNA) where: Base-Base interactions energy: -63.490 where: short stacking energy: -49.483 Base-Backbone interact. energy: -1.174 local terms energy: -111.231403 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: 0.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -676.757365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.757365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.757365 (E_RNA) where: Base-Base interactions energy: -464.189 where: short stacking energy: -193.828 Base-Backbone interact. energy: -1.451 local terms energy: -211.116623 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -63.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -651.313702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.313702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.313702 (E_RNA) where: Base-Base interactions energy: -443.202 where: short stacking energy: -206.424 Base-Backbone interact. energy: -0.219 local terms energy: -207.893421 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -61.878 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: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -654.813240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.813240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.813240 (E_RNA) where: Base-Base interactions energy: -449.036 where: short stacking energy: -200.273 Base-Backbone interact. energy: -0.703 local terms energy: -205.073833 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -63.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -535.157189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.157189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.157189 (E_RNA) where: Base-Base interactions energy: -351.799 where: short stacking energy: -156.701 Base-Backbone interact. energy: -0.120 local terms energy: -183.238308 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -44.388 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: 403 Temperature: 1.100000 Total energy: -549.315295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.315295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.315295 (E_RNA) where: Base-Base interactions energy: -372.599 where: short stacking energy: -149.317 Base-Backbone interact. energy: -3.630 local terms energy: -173.085748 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -508.392050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.392050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.392050 (E_RNA) where: Base-Base interactions energy: -337.818 where: short stacking energy: -155.825 Base-Backbone interact. energy: -0.627 local terms energy: -169.947094 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -46.742 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: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -520.914032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.914032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.914032 (E_RNA) where: Base-Base interactions energy: -346.233 where: short stacking energy: -149.677 Base-Backbone interact. energy: -0.082 local terms energy: -174.598653 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -42.157 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: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -273.017399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.017399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.017399 (E_RNA) where: Base-Base interactions energy: -135.489 where: short stacking energy: -89.929 Base-Backbone interact. energy: -1.114 local terms energy: -136.414216 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -16.692 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: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -203.664578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.664578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.664578 (E_RNA) where: Base-Base interactions energy: -65.638 where: short stacking energy: -64.314 Base-Backbone interact. energy: -0.656 local terms energy: -137.370586 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -192.037351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.037351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.037351 (E_RNA) where: Base-Base interactions energy: -66.781 where: short stacking energy: -48.018 Base-Backbone interact. energy: -0.680 local terms energy: -124.576502 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -5.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -676.623616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.623616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.623616 (E_RNA) where: Base-Base interactions energy: -459.649 where: short stacking energy: -207.740 Base-Backbone interact. energy: -0.998 local terms energy: -215.977000 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -60.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -645.144340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.144340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.144340 (E_RNA) where: Base-Base interactions energy: -437.437 where: short stacking energy: -202.472 Base-Backbone interact. energy: -0.052 local terms energy: -207.655389 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -61.249 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: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -677.219369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.219369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.219369 (E_RNA) where: Base-Base interactions energy: -463.526 where: short stacking energy: -198.976 Base-Backbone interact. energy: -3.125 local terms energy: -210.568817 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -64.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -558.328925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.328925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.328925 (E_RNA) where: Base-Base interactions energy: -378.849 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.576 local terms energy: -178.904260 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -43.229 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: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -554.410504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.410504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.410504 (E_RNA) where: Base-Base interactions energy: -367.281 where: short stacking energy: -172.103 Base-Backbone interact. energy: -0.448 local terms energy: -186.682248 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -539.591461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.591461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.591461 (E_RNA) where: Base-Base interactions energy: -370.741 where: short stacking energy: -147.615 Base-Backbone interact. energy: -0.877 local terms energy: -167.972739 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -37.397 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: 404 Temperature: 1.200000 Total energy: -519.859604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.859604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.859604 (E_RNA) where: Base-Base interactions energy: -348.078 where: short stacking energy: -148.071 Base-Backbone interact. energy: -1.280 local terms energy: -170.501389 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -46.656 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: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -270.768721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.768721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.768721 (E_RNA) where: Base-Base interactions energy: -137.730 where: short stacking energy: -77.651 Base-Backbone interact. energy: -0.675 local terms energy: -132.363819 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -0.619 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: 404 Temperature: 1.300000 Total energy: -197.477539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.477539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.477539 (E_RNA) where: Base-Base interactions energy: -76.608 where: short stacking energy: -62.729 Base-Backbone interact. energy: 0.286 local terms energy: -121.155742 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: 8.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -167.866648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.866648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.866648 (E_RNA) where: Base-Base interactions energy: -52.299 where: short stacking energy: -52.299 Base-Backbone interact. energy: -0.504 local terms energy: -115.063986 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: 3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -681.163158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.163158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.163158 (E_RNA) where: Base-Base interactions energy: -478.440 where: short stacking energy: -190.138 Base-Backbone interact. energy: -0.743 local terms energy: -201.980667 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -57.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -649.206971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.206971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.206971 (E_RNA) where: Base-Base interactions energy: -424.661 where: short stacking energy: -198.384 Base-Backbone interact. energy: -0.057 local terms energy: -224.488766 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -67.303 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: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -660.296659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.296659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.296659 (E_RNA) where: Base-Base interactions energy: -450.565 where: short stacking energy: -209.697 Base-Backbone interact. energy: -0.905 local terms energy: -208.827244 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -59.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -554.722465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.722465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.722465 (E_RNA) where: Base-Base interactions energy: -364.312 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.195 local terms energy: -190.214989 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -555.781525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.781525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.781525 (E_RNA) where: Base-Base interactions energy: -368.572 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.311 local terms energy: -186.898984 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -542.070993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.070993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.070993 (E_RNA) where: Base-Base interactions energy: -366.115 where: short stacking energy: -142.870 Base-Backbone interact. energy: -1.183 local terms energy: -174.773932 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -33.594 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: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -486.880076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.880076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.880076 (E_RNA) where: Base-Base interactions energy: -343.745 where: short stacking energy: -145.278 Base-Backbone interact. energy: -1.330 local terms energy: -141.805091 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -31.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -243.650036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.650036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.650036 (E_RNA) where: Base-Base interactions energy: -125.097 where: short stacking energy: -78.617 Base-Backbone interact. energy: -0.096 local terms energy: -118.457032 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -24.090 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: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -197.341466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.341466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.341466 (E_RNA) where: Base-Base interactions energy: -82.091 where: short stacking energy: -51.232 Base-Backbone interact. energy: -2.494 local terms energy: -112.755989 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: 2.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -173.162779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.162779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.162779 (E_RNA) where: Base-Base interactions energy: -39.336 where: short stacking energy: -40.436 Base-Backbone interact. energy: 0.480 local terms energy: -134.307561 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: 3.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -684.703299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.703299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.703299 (E_RNA) where: Base-Base interactions energy: -478.755 where: short stacking energy: -201.694 Base-Backbone interact. energy: -0.384 local terms energy: -205.564200 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -59.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -661.575537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.575537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.575537 (E_RNA) where: Base-Base interactions energy: -444.833 where: short stacking energy: -206.651 Base-Backbone interact. energy: -0.835 local terms energy: -215.907816 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -65.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -656.686982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.686982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.686982 (E_RNA) where: Base-Base interactions energy: -444.853 where: short stacking energy: -190.384 Base-Backbone interact. energy: -1.638 local terms energy: -210.196220 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -65.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -565.461839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.461839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.461839 (E_RNA) where: Base-Base interactions energy: -370.689 where: short stacking energy: -169.620 Base-Backbone interact. energy: -1.306 local terms energy: -193.467320 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -46.667 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: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -553.746452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.746452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.746452 (E_RNA) where: Base-Base interactions energy: -350.279 where: short stacking energy: -166.371 Base-Backbone interact. energy: -2.260 local terms energy: -201.207516 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -51.559 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: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -514.276029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.276029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.276029 (E_RNA) where: Base-Base interactions energy: -338.501 where: short stacking energy: -148.098 Base-Backbone interact. energy: -0.490 local terms energy: -175.285267 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -493.232215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.232215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.232215 (E_RNA) where: Base-Base interactions energy: -317.852 where: short stacking energy: -144.170 Base-Backbone interact. energy: -1.006 local terms energy: -174.374711 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -40.247 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: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -281.357128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.357128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.357128 (E_RNA) where: Base-Base interactions energy: -153.262 where: short stacking energy: -86.278 Base-Backbone interact. energy: -0.595 local terms energy: -127.499741 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -4.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -192.384018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.384018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.384018 (E_RNA) where: Base-Base interactions energy: -84.036 where: short stacking energy: -71.734 Base-Backbone interact. energy: 2.253 local terms energy: -110.601651 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -10.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -176.744180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.744180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.744180 (E_RNA) where: Base-Base interactions energy: -70.447 where: short stacking energy: -50.851 Base-Backbone interact. energy: 0.547 local terms energy: -106.844132 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: 4.588 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: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -693.960931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.960931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.960931 (E_RNA) where: Base-Base interactions energy: -481.154 where: short stacking energy: -211.333 Base-Backbone interact. energy: 0.885 local terms energy: -213.692227 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -60.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -673.834281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.834281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.834281 (E_RNA) where: Base-Base interactions energy: -468.184 where: short stacking energy: -210.793 Base-Backbone interact. energy: -0.862 local terms energy: -204.788311 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -59.680 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: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -633.419242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.419242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.419242 (E_RNA) where: Base-Base interactions energy: -420.520 where: short stacking energy: -206.507 Base-Backbone interact. energy: -0.030 local terms energy: -212.868897 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -62.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -541.535977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.535977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.535977 (E_RNA) where: Base-Base interactions energy: -358.259 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.818 local terms energy: -182.459074 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -540.955853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.955853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.955853 (E_RNA) where: Base-Base interactions energy: -366.101 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.180 local terms energy: -174.675407 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -45.706 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: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -528.279863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.279863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.279863 (E_RNA) where: Base-Base interactions energy: -360.134 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.526 local terms energy: -167.619511 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -453.170190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.170190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.170190 (E_RNA) where: Base-Base interactions energy: -292.824 where: short stacking energy: -124.845 Base-Backbone interact. energy: -1.358 local terms energy: -158.988461 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -27.863 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: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -271.213713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.213713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.213713 (E_RNA) where: Base-Base interactions energy: -133.535 where: short stacking energy: -82.441 Base-Backbone interact. energy: -1.700 local terms energy: -135.978803 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -176.259340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.259340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.259340 (E_RNA) where: Base-Base interactions energy: -56.476 where: short stacking energy: -51.375 Base-Backbone interact. energy: -0.430 local terms energy: -119.354253 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -0.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -183.513325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.513325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.513325 (E_RNA) where: Base-Base interactions energy: -60.317 where: short stacking energy: -53.958 Base-Backbone interact. energy: 0.269 local terms energy: -123.465091 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -3.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -674.879917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.879917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.879917 (E_RNA) where: Base-Base interactions energy: -454.424 where: short stacking energy: -207.780 Base-Backbone interact. energy: -0.545 local terms energy: -219.910824 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -35.323 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: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -670.654277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.654277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.654277 (E_RNA) where: Base-Base interactions energy: -465.035 where: short stacking energy: -200.788 Base-Backbone interact. energy: -0.382 local terms energy: -205.237441 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -61.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -623.160378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.160378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.160378 (E_RNA) where: Base-Base interactions energy: -413.077 where: short stacking energy: -202.594 Base-Backbone interact. energy: -0.005 local terms energy: -210.078724 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -63.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -560.131213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.131213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.131213 (E_RNA) where: Base-Base interactions energy: -372.056 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.708 local terms energy: -187.367310 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -535.281577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.281577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.281577 (E_RNA) where: Base-Base interactions energy: -359.593 where: short stacking energy: -159.097 Base-Backbone interact. energy: 0.116 local terms energy: -175.805113 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -523.642547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.642547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.642547 (E_RNA) where: Base-Base interactions energy: -350.006 where: short stacking energy: -139.181 Base-Backbone interact. energy: -0.101 local terms energy: -173.535443 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -456.498190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.498190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.498190 (E_RNA) where: Base-Base interactions energy: -310.501 where: short stacking energy: -122.729 Base-Backbone interact. energy: 2.335 local terms energy: -148.332447 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -26.231 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: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -268.838047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.838047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.838047 (E_RNA) where: Base-Base interactions energy: -140.007 where: short stacking energy: -74.167 Base-Backbone interact. energy: -0.561 local terms energy: -128.269710 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -8.218 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: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -198.033560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.033560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.033560 (E_RNA) where: Base-Base interactions energy: -69.721 where: short stacking energy: -67.697 Base-Backbone interact. energy: 2.327 local terms energy: -130.639946 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -9.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -162.852004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.852004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.852004 (E_RNA) where: Base-Base interactions energy: -59.389 where: short stacking energy: -50.101 Base-Backbone interact. energy: 2.711 local terms energy: -106.174389 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: 6.810 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: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -681.953336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.953336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.953336 (E_RNA) where: Base-Base interactions energy: -458.150 where: short stacking energy: -214.069 Base-Backbone interact. energy: 0.656 local terms energy: -224.459354 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -67.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -641.193753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.193753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.193753 (E_RNA) where: Base-Base interactions energy: -434.300 where: short stacking energy: -206.584 Base-Backbone interact. energy: -0.003 local terms energy: -206.890902 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -64.415 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: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -671.279390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.279390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.279390 (E_RNA) where: Base-Base interactions energy: -467.475 where: short stacking energy: -194.870 Base-Backbone interact. energy: 2.632 local terms energy: -206.437251 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -58.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -554.072243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.072243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.072243 (E_RNA) where: Base-Base interactions energy: -363.312 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.313 local terms energy: -190.447377 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -47.034 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: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -550.310811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.310811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.310811 (E_RNA) where: Base-Base interactions energy: -361.625 where: short stacking energy: -174.951 Base-Backbone interact. energy: -1.489 local terms energy: -187.196598 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -498.865663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.865663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.865663 (E_RNA) where: Base-Base interactions energy: -341.432 where: short stacking energy: -138.056 Base-Backbone interact. energy: 0.344 local terms energy: -157.777056 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -37.666 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: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -463.830171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.830171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.830171 (E_RNA) where: Base-Base interactions energy: -314.008 where: short stacking energy: -144.974 Base-Backbone interact. energy: 5.708 local terms energy: -155.530057 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -30.915 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: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -292.368590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.368590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.368590 (E_RNA) where: Base-Base interactions energy: -166.810 where: short stacking energy: -100.758 Base-Backbone interact. energy: 0.905 local terms energy: -126.463985 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -20.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -198.865709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.865709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.865709 (E_RNA) where: Base-Base interactions energy: -68.748 where: short stacking energy: -65.977 Base-Backbone interact. energy: -0.114 local terms energy: -130.003540 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -1.863 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: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -176.754183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.754183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.754183 (E_RNA) where: Base-Base interactions energy: -71.273 where: short stacking energy: -62.216 Base-Backbone interact. energy: 0.695 local terms energy: -106.175698 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: 3.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -675.189676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.189676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.189676 (E_RNA) where: Base-Base interactions energy: -458.040 where: short stacking energy: -210.336 Base-Backbone interact. energy: -0.496 local terms energy: -216.653120 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -63.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -656.563441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.563441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.563441 (E_RNA) where: Base-Base interactions energy: -438.305 where: short stacking energy: -215.094 Base-Backbone interact. energy: -0.051 local terms energy: -218.207586 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -65.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -654.652119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.652119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.652119 (E_RNA) where: Base-Base interactions energy: -437.816 where: short stacking energy: -180.051 Base-Backbone interact. energy: -0.147 local terms energy: -216.688889 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -58.060 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: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -569.382916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.382916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.382916 (E_RNA) where: Base-Base interactions energy: -399.226 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.851 local terms energy: -169.306250 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -46.025 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: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -514.621014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.621014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.621014 (E_RNA) where: Base-Base interactions energy: -334.525 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.179 local terms energy: -179.917241 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -509.858180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.858180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.858180 (E_RNA) where: Base-Base interactions energy: -346.072 where: short stacking energy: -141.849 Base-Backbone interact. energy: -0.112 local terms energy: -163.674114 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -451.570427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.570427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.570427 (E_RNA) where: Base-Base interactions energy: -293.531 where: short stacking energy: -110.399 Base-Backbone interact. energy: -0.934 local terms energy: -157.105470 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -266.880459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.880459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.880459 (E_RNA) where: Base-Base interactions energy: -129.565 where: short stacking energy: -79.471 Base-Backbone interact. energy: -0.529 local terms energy: -136.786782 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -187.349567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.349567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.349567 (E_RNA) where: Base-Base interactions energy: -72.335 where: short stacking energy: -62.300 Base-Backbone interact. energy: 0.140 local terms energy: -115.154622 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -172.418655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.418655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.418655 (E_RNA) where: Base-Base interactions energy: -61.404 where: short stacking energy: -60.076 Base-Backbone interact. energy: 0.088 local terms energy: -111.102544 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: 1.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -684.430387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.430387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.430387 (E_RNA) where: Base-Base interactions energy: -467.819 where: short stacking energy: -207.739 Base-Backbone interact. energy: -3.874 local terms energy: -212.737292 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -66.003 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: 411 Temperature: 0.950000 Total energy: -643.455623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.455623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.455623 (E_RNA) where: Base-Base interactions energy: -447.298 where: short stacking energy: -184.865 Base-Backbone interact. energy: -0.903 local terms energy: -195.254408 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -55.797 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: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -644.066670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.066670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.066670 (E_RNA) where: Base-Base interactions energy: -427.528 where: short stacking energy: -209.118 Base-Backbone interact. energy: -0.114 local terms energy: -216.424021 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -63.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -598.362245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.362245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.362245 (E_RNA) where: Base-Base interactions energy: -401.222 where: short stacking energy: -180.031 Base-Backbone interact. energy: -1.453 local terms energy: -195.686653 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -575.405266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.405266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.405266 (E_RNA) where: Base-Base interactions energy: -383.888 where: short stacking energy: -185.253 Base-Backbone interact. energy: -0.943 local terms energy: -190.574278 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -53.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -502.723666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.723666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.723666 (E_RNA) where: Base-Base interactions energy: -324.815 where: short stacking energy: -140.855 Base-Backbone interact. energy: 0.337 local terms energy: -178.246112 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -456.150060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.150060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.150060 (E_RNA) where: Base-Base interactions energy: -297.687 where: short stacking energy: -127.862 Base-Backbone interact. energy: -1.208 local terms energy: -157.254504 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -268.635166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.635166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.635166 (E_RNA) where: Base-Base interactions energy: -141.891 where: short stacking energy: -85.283 Base-Backbone interact. energy: -0.311 local terms energy: -126.433143 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -12.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -197.090375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.090375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.090375 (E_RNA) where: Base-Base interactions energy: -73.684 where: short stacking energy: -59.920 Base-Backbone interact. energy: 0.241 local terms energy: -123.646682 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: 1.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -175.075454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.075454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.075454 (E_RNA) where: Base-Base interactions energy: -65.137 where: short stacking energy: -58.790 Base-Backbone interact. energy: -1.129 local terms energy: -108.810131 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -9.126 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: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -682.042450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.042450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.042450 (E_RNA) where: Base-Base interactions energy: -468.475 where: short stacking energy: -213.451 Base-Backbone interact. energy: 0.652 local terms energy: -214.219374 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -29.879 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: 412 Temperature: 0.950000 Total energy: -648.234814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.234814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.234814 (E_RNA) where: Base-Base interactions energy: -447.921 where: short stacking energy: -184.873 Base-Backbone interact. energy: -0.774 local terms energy: -199.540389 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -58.621 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: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -632.577711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.577711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.577711 (E_RNA) where: Base-Base interactions energy: -420.408 where: short stacking energy: -202.904 Base-Backbone interact. energy: -0.047 local terms energy: -212.122221 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -57.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -587.890184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.890184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.890184 (E_RNA) where: Base-Base interactions energy: -398.009 where: short stacking energy: -172.708 Base-Backbone interact. energy: -0.854 local terms energy: -189.026893 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -543.839113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.839113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.839113 (E_RNA) where: Base-Base interactions energy: -354.952 where: short stacking energy: -158.788 Base-Backbone interact. energy: -0.229 local terms energy: -188.658075 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -521.054265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.054265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.054265 (E_RNA) where: Base-Base interactions energy: -344.504 where: short stacking energy: -135.483 Base-Backbone interact. energy: 0.433 local terms energy: -176.983923 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -479.709512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.709512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.709512 (E_RNA) where: Base-Base interactions energy: -317.359 where: short stacking energy: -140.928 Base-Backbone interact. energy: 3.339 local terms energy: -165.689288 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -285.399890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.399890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.399890 (E_RNA) where: Base-Base interactions energy: -164.098 where: short stacking energy: -93.064 Base-Backbone interact. energy: -0.233 local terms energy: -121.068352 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -13.779 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: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -192.557328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.557328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.557328 (E_RNA) where: Base-Base interactions energy: -77.198 where: short stacking energy: -65.410 Base-Backbone interact. energy: 2.056 local terms energy: -117.415169 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -4.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -169.315573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.315573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.315573 (E_RNA) where: Base-Base interactions energy: -52.807 where: short stacking energy: -45.737 Base-Backbone interact. energy: -0.439 local terms energy: -116.069839 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -1.016 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: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -695.084703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.084703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.084703 (E_RNA) where: Base-Base interactions energy: -474.949 where: short stacking energy: -214.972 Base-Backbone interact. energy: -0.614 local terms energy: -219.521993 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -63.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -661.181671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.181671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.181671 (E_RNA) where: Base-Base interactions energy: -458.746 where: short stacking energy: -177.147 Base-Backbone interact. energy: -0.883 local terms energy: -201.552673 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -52.104 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: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -630.020143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.020143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.020143 (E_RNA) where: Base-Base interactions energy: -413.933 where: short stacking energy: -198.386 Base-Backbone interact. energy: -0.070 local terms energy: -216.017332 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -28.179 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: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -577.638057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.638057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.638057 (E_RNA) where: Base-Base interactions energy: -394.643 where: short stacking energy: -165.706 Base-Backbone interact. energy: 0.397 local terms energy: -183.392529 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -537.283795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.283795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.283795 (E_RNA) where: Base-Base interactions energy: -349.129 where: short stacking energy: -172.335 Base-Backbone interact. energy: -0.105 local terms energy: -188.049599 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -512.215013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.215013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.215013 (E_RNA) where: Base-Base interactions energy: -332.297 where: short stacking energy: -149.760 Base-Backbone interact. energy: -0.679 local terms energy: -179.239136 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -511.397064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.397064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.397064 (E_RNA) where: Base-Base interactions energy: -336.937 where: short stacking energy: -148.117 Base-Backbone interact. energy: -0.689 local terms energy: -173.770336 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -253.224281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.224281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.224281 (E_RNA) where: Base-Base interactions energy: -123.651 where: short stacking energy: -70.644 Base-Backbone interact. energy: -1.422 local terms energy: -128.152062 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -13.782 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: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -182.813377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.813377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.813377 (E_RNA) where: Base-Base interactions energy: -62.498 where: short stacking energy: -53.937 Base-Backbone interact. energy: 0.741 local terms energy: -121.055746 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: 4.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -200.475167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.475167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.475167 (E_RNA) where: Base-Base interactions energy: -72.612 where: short stacking energy: -67.667 Base-Backbone interact. energy: 3.293 local terms energy: -131.155999 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -8.452 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: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -676.445965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.445965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.445965 (E_RNA) where: Base-Base interactions energy: -455.162 where: short stacking energy: -202.201 Base-Backbone interact. energy: -0.731 local terms energy: -220.553866 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -60.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -670.828235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.828235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.828235 (E_RNA) where: Base-Base interactions energy: -464.296 where: short stacking energy: -187.942 Base-Backbone interact. energy: -0.896 local terms energy: -205.635368 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -58.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -619.493880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.493880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.493880 (E_RNA) where: Base-Base interactions energy: -411.297 where: short stacking energy: -191.960 Base-Backbone interact. energy: 2.019 local terms energy: -210.216233 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -60.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -567.247619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.247619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.247619 (E_RNA) where: Base-Base interactions energy: -378.401 where: short stacking energy: -183.958 Base-Backbone interact. energy: -0.199 local terms energy: -188.647755 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -47.531 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: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -510.513892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.513892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.513892 (E_RNA) where: Base-Base interactions energy: -341.774 where: short stacking energy: -150.121 Base-Backbone interact. energy: 0.799 local terms energy: -169.539678 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -471.030392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.030392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.030392 (E_RNA) where: Base-Base interactions energy: -300.492 where: short stacking energy: -138.069 Base-Backbone interact. energy: 1.786 local terms energy: -172.323957 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -29.332 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: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -492.156962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.156962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.156962 (E_RNA) where: Base-Base interactions energy: -332.236 where: short stacking energy: -135.016 Base-Backbone interact. energy: -0.583 local terms energy: -159.337888 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -36.028 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: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -273.944432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.944432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.944432 (E_RNA) where: Base-Base interactions energy: -141.674 where: short stacking energy: -94.992 Base-Backbone interact. energy: 0.042 local terms energy: -132.312220 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -13.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -188.420408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.420408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.420408 (E_RNA) where: Base-Base interactions energy: -72.709 where: short stacking energy: -59.454 Base-Backbone interact. energy: -0.798 local terms energy: -114.913072 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -166.941500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.941500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.941500 (E_RNA) where: Base-Base interactions energy: -59.559 where: short stacking energy: -50.034 Base-Backbone interact. energy: -0.901 local terms energy: -106.482081 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -17.519 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: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -679.403554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.403554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.403554 (E_RNA) where: Base-Base interactions energy: -462.732 where: short stacking energy: -213.976 Base-Backbone interact. energy: -0.404 local terms energy: -216.267852 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -66.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -668.459494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.459494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.459494 (E_RNA) where: Base-Base interactions energy: -465.647 where: short stacking energy: -179.299 Base-Backbone interact. energy: -0.471 local terms energy: -202.341220 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -53.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -629.356399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.356399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.356399 (E_RNA) where: Base-Base interactions energy: -421.098 where: short stacking energy: -191.614 Base-Backbone interact. energy: -0.015 local terms energy: -208.243087 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -63.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -569.729804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.729804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.729804 (E_RNA) where: Base-Base interactions energy: -375.364 where: short stacking energy: -165.784 Base-Backbone interact. energy: -1.377 local terms energy: -192.988976 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -45.124 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: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -502.521222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.521222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.521222 (E_RNA) where: Base-Base interactions energy: -339.106 where: short stacking energy: -152.268 Base-Backbone interact. energy: 2.611 local terms energy: -166.026322 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -30.644 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: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -488.444810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.444810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.444810 (E_RNA) where: Base-Base interactions energy: -327.289 where: short stacking energy: -140.751 Base-Backbone interact. energy: -1.023 local terms energy: -160.133568 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -447.839185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.839185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.839185 (E_RNA) where: Base-Base interactions energy: -290.250 where: short stacking energy: -129.782 Base-Backbone interact. energy: -1.515 local terms energy: -156.074511 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -253.948198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.948198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.948198 (E_RNA) where: Base-Base interactions energy: -128.864 where: short stacking energy: -76.034 Base-Backbone interact. energy: -2.000 local terms energy: -123.083883 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -6.843 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: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -192.096710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.096710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.096710 (E_RNA) where: Base-Base interactions energy: -76.651 where: short stacking energy: -69.659 Base-Backbone interact. energy: 0.104 local terms energy: -115.549359 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -3.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -175.721093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.721093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.721093 (E_RNA) where: Base-Base interactions energy: -62.887 where: short stacking energy: -46.122 Base-Backbone interact. energy: -0.123 local terms energy: -112.711855 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: 5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -686.903542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.903542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.903542 (E_RNA) where: Base-Base interactions energy: -467.762 where: short stacking energy: -216.669 Base-Backbone interact. energy: -1.131 local terms energy: -218.010374 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -67.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -661.500301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.500301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.500301 (E_RNA) where: Base-Base interactions energy: -459.864 where: short stacking energy: -182.880 Base-Backbone interact. energy: -0.732 local terms energy: -200.903995 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -640.201910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.201910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.201910 (E_RNA) where: Base-Base interactions energy: -431.789 where: short stacking energy: -194.347 Base-Backbone interact. energy: -0.320 local terms energy: -208.092518 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -60.386 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: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -552.751275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.751275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.751275 (E_RNA) where: Base-Base interactions energy: -367.260 where: short stacking energy: -171.204 Base-Backbone interact. energy: -0.147 local terms energy: -185.344761 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -489.692210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.692210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.692210 (E_RNA) where: Base-Base interactions energy: -318.392 where: short stacking energy: -136.205 Base-Backbone interact. energy: -1.179 local terms energy: -170.120957 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -512.486173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.486173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.486173 (E_RNA) where: Base-Base interactions energy: -334.698 where: short stacking energy: -136.241 Base-Backbone interact. energy: -1.554 local terms energy: -176.233757 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -437.846444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.846444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.846444 (E_RNA) where: Base-Base interactions energy: -275.780 where: short stacking energy: -128.416 Base-Backbone interact. energy: 1.431 local terms energy: -163.497856 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -247.859393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.859393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.859393 (E_RNA) where: Base-Base interactions energy: -114.423 where: short stacking energy: -62.728 Base-Backbone interact. energy: -0.875 local terms energy: -132.561539 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: 7.186 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: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -191.952425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.952425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.952425 (E_RNA) where: Base-Base interactions energy: -75.722 where: short stacking energy: -74.726 Base-Backbone interact. energy: 1.028 local terms energy: -117.258883 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -12.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -178.661715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.661715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.661715 (E_RNA) where: Base-Base interactions energy: -83.591 where: short stacking energy: -35.359 Base-Backbone interact. energy: 0.937 local terms energy: -96.006806 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: 8.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -692.134274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.134274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.134274 (E_RNA) where: Base-Base interactions energy: -479.783 where: short stacking energy: -209.453 Base-Backbone interact. energy: -0.550 local terms energy: -211.800910 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -61.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -660.010366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.010366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.010366 (E_RNA) where: Base-Base interactions energy: -455.840 where: short stacking energy: -177.461 Base-Backbone interact. energy: -0.438 local terms energy: -203.732393 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -50.014 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: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -639.431303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.431303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.431303 (E_RNA) where: Base-Base interactions energy: -425.593 where: short stacking energy: -201.011 Base-Backbone interact. energy: 0.468 local terms energy: -214.306565 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -61.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -583.262272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.262272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.262272 (E_RNA) where: Base-Base interactions energy: -398.224 where: short stacking energy: -176.882 Base-Backbone interact. energy: -0.331 local terms energy: -184.706447 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -484.619012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.619012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.619012 (E_RNA) where: Base-Base interactions energy: -320.341 where: short stacking energy: -138.923 Base-Backbone interact. energy: -0.621 local terms energy: -163.656667 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -33.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -488.038565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.038565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.038565 (E_RNA) where: Base-Base interactions energy: -315.042 where: short stacking energy: -132.254 Base-Backbone interact. energy: -1.991 local terms energy: -171.004964 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -444.186637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.186637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.186637 (E_RNA) where: Base-Base interactions energy: -284.927 where: short stacking energy: -129.733 Base-Backbone interact. energy: -0.190 local terms energy: -159.069329 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -246.891408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.891408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.891408 (E_RNA) where: Base-Base interactions energy: -116.322 where: short stacking energy: -71.887 Base-Backbone interact. energy: -1.435 local terms energy: -129.133754 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -8.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -190.684703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.684703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.684703 (E_RNA) where: Base-Base interactions energy: -57.433 where: short stacking energy: -55.677 Base-Backbone interact. energy: -0.447 local terms energy: -132.804487 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -183.173496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.173496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.173496 (E_RNA) where: Base-Base interactions energy: -66.255 where: short stacking energy: -49.257 Base-Backbone interact. energy: 0.709 local terms energy: -117.627219 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -682.477199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.477199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.477199 (E_RNA) where: Base-Base interactions energy: -473.802 where: short stacking energy: -213.125 Base-Backbone interact. energy: -0.382 local terms energy: -208.293226 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -62.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -658.839453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.839453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.839453 (E_RNA) where: Base-Base interactions energy: -447.748 where: short stacking energy: -179.772 Base-Backbone interact. energy: 0.588 local terms energy: -211.679620 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -52.715 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: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -640.471703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.471703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.471703 (E_RNA) where: Base-Base interactions energy: -435.820 where: short stacking energy: -210.388 Base-Backbone interact. energy: -0.117 local terms energy: -204.534829 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -65.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -582.302118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.302118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.302118 (E_RNA) where: Base-Base interactions energy: -399.661 where: short stacking energy: -175.102 Base-Backbone interact. energy: -0.903 local terms energy: -181.737996 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -498.986188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.986188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.986188 (E_RNA) where: Base-Base interactions energy: -321.582 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.815 local terms energy: -176.589290 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -35.700 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: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -483.129210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.129210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.129210 (E_RNA) where: Base-Base interactions energy: -320.231 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.296 local terms energy: -162.602335 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -452.069281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.069281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.069281 (E_RNA) where: Base-Base interactions energy: -294.655 where: short stacking energy: -132.853 Base-Backbone interact. energy: 0.122 local terms energy: -157.535543 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -32.002 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: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -264.018568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.018568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.018568 (E_RNA) where: Base-Base interactions energy: -139.136 where: short stacking energy: -83.188 Base-Backbone interact. energy: -0.625 local terms energy: -124.257371 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -5.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -199.938907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.938907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.938907 (E_RNA) where: Base-Base interactions energy: -99.483 where: short stacking energy: -66.892 Base-Backbone interact. energy: 0.523 local terms energy: -100.978712 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -19.306 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: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -170.331577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.331577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.331577 (E_RNA) where: Base-Base interactions energy: -56.016 where: short stacking energy: -42.161 Base-Backbone interact. energy: 0.289 local terms energy: -114.604078 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: 9.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -684.915745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.915745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.915745 (E_RNA) where: Base-Base interactions energy: -462.939 where: short stacking energy: -208.486 Base-Backbone interact. energy: 0.887 local terms energy: -222.863196 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -63.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -680.279312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.279312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.279312 (E_RNA) where: Base-Base interactions energy: -475.272 where: short stacking energy: -198.282 Base-Backbone interact. energy: 0.788 local terms energy: -205.795095 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -56.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -647.262123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.262123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.262123 (E_RNA) where: Base-Base interactions energy: -445.972 where: short stacking energy: -209.399 Base-Backbone interact. energy: -0.600 local terms energy: -200.689420 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -61.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -583.445175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.445175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.445175 (E_RNA) where: Base-Base interactions energy: -402.986 where: short stacking energy: -162.942 Base-Backbone interact. energy: 2.004 local terms energy: -182.463327 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -508.009911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.009911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.009911 (E_RNA) where: Base-Base interactions energy: -337.237 where: short stacking energy: -157.931 Base-Backbone interact. energy: -1.136 local terms energy: -169.637234 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -29.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -494.910041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.910041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.910041 (E_RNA) where: Base-Base interactions energy: -339.012 where: short stacking energy: -145.639 Base-Backbone interact. energy: 1.352 local terms energy: -157.249658 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -406.509472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.509472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.509472 (E_RNA) where: Base-Base interactions energy: -242.669 where: short stacking energy: -107.889 Base-Backbone interact. energy: -0.329 local terms energy: -163.511971 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -255.479753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.479753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.479753 (E_RNA) where: Base-Base interactions energy: -137.678 where: short stacking energy: -84.204 Base-Backbone interact. energy: -0.293 local terms energy: -117.508592 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -7.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -212.887041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.887041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.887041 (E_RNA) where: Base-Base interactions energy: -77.231 where: short stacking energy: -59.007 Base-Backbone interact. energy: -0.322 local terms energy: -135.333743 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -9.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -197.902868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.902868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.902868 (E_RNA) where: Base-Base interactions energy: -83.264 where: short stacking energy: -63.476 Base-Backbone interact. energy: -0.932 local terms energy: -113.706710 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -27.945 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: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -682.288445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.288445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.288445 (E_RNA) where: Base-Base interactions energy: -468.000 where: short stacking energy: -197.630 Base-Backbone interact. energy: 0.543 local terms energy: -214.832104 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -62.339 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: 420 Temperature: 0.950000 Total energy: -668.310704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.310704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.310704 (E_RNA) where: Base-Base interactions energy: -449.001 where: short stacking energy: -192.625 Base-Backbone interact. energy: -1.679 local terms energy: -217.630560 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -62.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -625.533883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.533883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.533883 (E_RNA) where: Base-Base interactions energy: -422.859 where: short stacking energy: -199.051 Base-Backbone interact. energy: -0.948 local terms energy: -201.726516 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -62.584 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: 420 Temperature: 1.050000 Total energy: -590.423319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.423319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.423319 (E_RNA) where: Base-Base interactions energy: -402.208 where: short stacking energy: -182.913 Base-Backbone interact. energy: -0.855 local terms energy: -187.360119 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -502.857228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.857228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.857228 (E_RNA) where: Base-Base interactions energy: -329.308 where: short stacking energy: -149.665 Base-Backbone interact. energy: 4.356 local terms energy: -177.906087 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -505.092826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.092826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.092826 (E_RNA) where: Base-Base interactions energy: -327.189 where: short stacking energy: -135.193 Base-Backbone interact. energy: 0.155 local terms energy: -178.059075 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -425.748026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.748026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.748026 (E_RNA) where: Base-Base interactions energy: -277.239 where: short stacking energy: -126.560 Base-Backbone interact. energy: -0.150 local terms energy: -148.358761 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -276.132440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.132440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.132440 (E_RNA) where: Base-Base interactions energy: -149.135 where: short stacking energy: -81.269 Base-Backbone interact. energy: -1.036 local terms energy: -125.961533 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -14.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -178.110067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.110067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.110067 (E_RNA) where: Base-Base interactions energy: -73.719 where: short stacking energy: -60.219 Base-Backbone interact. energy: -0.368 local terms energy: -104.022580 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: 9.047 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: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -169.439155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.439155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.439155 (E_RNA) where: Base-Base interactions energy: -66.927 where: short stacking energy: -62.488 Base-Backbone interact. energy: -0.443 local terms energy: -102.069324 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -2.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -684.385368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.385368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.385368 (E_RNA) where: Base-Base interactions energy: -470.738 where: short stacking energy: -190.539 Base-Backbone interact. energy: -0.617 local terms energy: -213.030445 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -57.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -672.364731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.364731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.364731 (E_RNA) where: Base-Base interactions energy: -461.989 where: short stacking energy: -210.581 Base-Backbone interact. energy: 0.918 local terms energy: -211.293434 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -65.111 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: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -619.446542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.446542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.446542 (E_RNA) where: Base-Base interactions energy: -413.567 where: short stacking energy: -192.154 Base-Backbone interact. energy: 0.625 local terms energy: -206.505049 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -58.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -574.936680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.936680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.936680 (E_RNA) where: Base-Base interactions energy: -393.643 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.461 local terms energy: -180.832419 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -520.237405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.237405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.237405 (E_RNA) where: Base-Base interactions energy: -346.838 where: short stacking energy: -147.187 Base-Backbone interact. energy: -2.112 local terms energy: -171.286703 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -30.508 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: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -523.187111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.187111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.187111 (E_RNA) where: Base-Base interactions energy: -346.100 where: short stacking energy: -149.878 Base-Backbone interact. energy: -0.648 local terms energy: -176.439533 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -436.204002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.204002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.204002 (E_RNA) where: Base-Base interactions energy: -273.968 where: short stacking energy: -126.204 Base-Backbone interact. energy: 0.238 local terms energy: -162.474361 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -26.978 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: 421 Temperature: 1.250000 Total energy: -286.577332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.577332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.577332 (E_RNA) where: Base-Base interactions energy: -143.974 where: short stacking energy: -80.016 Base-Backbone interact. energy: -0.271 local terms energy: -142.332601 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -203.839546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.839546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.839546 (E_RNA) where: Base-Base interactions energy: -76.057 where: short stacking energy: -67.124 Base-Backbone interact. energy: 0.468 local terms energy: -128.250500 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -185.596673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.596673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.596673 (E_RNA) where: Base-Base interactions energy: -74.080 where: short stacking energy: -55.653 Base-Backbone interact. energy: -0.459 local terms energy: -111.057760 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: 1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -690.203136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.203136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.203136 (E_RNA) where: Base-Base interactions energy: -478.827 where: short stacking energy: -197.364 Base-Backbone interact. energy: -0.250 local terms energy: -211.126013 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -63.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -666.731128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.731128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.731128 (E_RNA) where: Base-Base interactions energy: -454.428 where: short stacking energy: -199.184 Base-Backbone interact. energy: -0.359 local terms energy: -211.944745 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -62.774 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: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -633.422946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.422946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.422946 (E_RNA) where: Base-Base interactions energy: -414.566 where: short stacking energy: -196.167 Base-Backbone interact. energy: -0.753 local terms energy: -218.103234 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -29.841 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: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -583.691758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.691758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.691758 (E_RNA) where: Base-Base interactions energy: -400.999 where: short stacking energy: -169.127 Base-Backbone interact. energy: -2.145 local terms energy: -180.547797 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -46.293 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: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -537.900450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.900450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.900450 (E_RNA) where: Base-Base interactions energy: -357.620 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.017 local terms energy: -180.264005 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -475.101562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.101562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.101562 (E_RNA) where: Base-Base interactions energy: -315.363 where: short stacking energy: -134.270 Base-Backbone interact. energy: -1.297 local terms energy: -158.441635 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -23.203 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: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -431.251816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.251816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.251816 (E_RNA) where: Base-Base interactions energy: -266.712 where: short stacking energy: -119.079 Base-Backbone interact. energy: -0.208 local terms energy: -164.331960 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -268.674440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.674440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.674440 (E_RNA) where: Base-Base interactions energy: -137.699 where: short stacking energy: -74.828 Base-Backbone interact. energy: -1.146 local terms energy: -129.829379 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -5.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -198.282543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.282543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.282543 (E_RNA) where: Base-Base interactions energy: -63.447 where: short stacking energy: -56.441 Base-Backbone interact. energy: -0.710 local terms energy: -134.125202 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -2.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -202.914424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.914424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.914424 (E_RNA) where: Base-Base interactions energy: -76.939 where: short stacking energy: -57.317 Base-Backbone interact. energy: -0.409 local terms energy: -125.567189 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -5.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -689.205281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.205281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.205281 (E_RNA) where: Base-Base interactions energy: -480.952 where: short stacking energy: -203.141 Base-Backbone interact. energy: -0.932 local terms energy: -207.321940 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -61.055 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: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -662.978385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.978385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.978385 (E_RNA) where: Base-Base interactions energy: -454.015 where: short stacking energy: -197.058 Base-Backbone interact. energy: -1.937 local terms energy: -207.025607 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -32.568 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: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -610.616150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.616150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.616150 (E_RNA) where: Base-Base interactions energy: -413.853 where: short stacking energy: -184.420 Base-Backbone interact. energy: 0.985 local terms energy: -197.747817 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -59.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -588.519063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.519063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.519063 (E_RNA) where: Base-Base interactions energy: -395.568 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.450 local terms energy: -192.501617 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -523.867815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.867815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.867815 (E_RNA) where: Base-Base interactions energy: -341.880 where: short stacking energy: -150.759 Base-Backbone interact. energy: -0.703 local terms energy: -181.284786 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -39.709 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: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -475.221532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.221532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.221532 (E_RNA) where: Base-Base interactions energy: -320.622 where: short stacking energy: -132.569 Base-Backbone interact. energy: -1.421 local terms energy: -153.178434 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -434.224125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.224125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.224125 (E_RNA) where: Base-Base interactions energy: -291.817 where: short stacking energy: -135.936 Base-Backbone interact. energy: 0.092 local terms energy: -142.498594 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -264.315651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.315651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.315651 (E_RNA) where: Base-Base interactions energy: -133.511 where: short stacking energy: -75.294 Base-Backbone interact. energy: 2.248 local terms energy: -133.052326 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -195.099185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.099185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.099185 (E_RNA) where: Base-Base interactions energy: -89.594 where: short stacking energy: -64.743 Base-Backbone interact. energy: -0.624 local terms energy: -104.880502 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: 1.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -184.723072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.723072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.723072 (E_RNA) where: Base-Base interactions energy: -74.469 where: short stacking energy: -56.652 Base-Backbone interact. energy: -1.468 local terms energy: -108.785856 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: 2.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -695.222791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.222791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.222791 (E_RNA) where: Base-Base interactions energy: -483.022 where: short stacking energy: -205.459 Base-Backbone interact. energy: 0.909 local terms energy: -213.110284 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -61.479 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: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -671.370948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.370948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.370948 (E_RNA) where: Base-Base interactions energy: -452.965 where: short stacking energy: -211.147 Base-Backbone interact. energy: -0.009 local terms energy: -218.397448 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -63.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -629.728204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.728204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.728204 (E_RNA) where: Base-Base interactions energy: -410.050 where: short stacking energy: -197.042 Base-Backbone interact. energy: -0.224 local terms energy: -219.453566 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -63.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -592.752238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.752238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.752238 (E_RNA) where: Base-Base interactions energy: -394.623 where: short stacking energy: -182.917 Base-Backbone interact. energy: 0.009 local terms energy: -198.138704 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -58.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -519.873617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.873617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.873617 (E_RNA) where: Base-Base interactions energy: -337.735 where: short stacking energy: -145.624 Base-Backbone interact. energy: -1.221 local terms energy: -180.918101 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -486.686477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.686477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.686477 (E_RNA) where: Base-Base interactions energy: -334.937 where: short stacking energy: -140.628 Base-Backbone interact. energy: -1.875 local terms energy: -149.874711 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -26.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -430.482187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.482187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.482187 (E_RNA) where: Base-Base interactions energy: -278.154 where: short stacking energy: -120.567 Base-Backbone interact. energy: 0.703 local terms energy: -153.031509 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -32.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -277.227488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.227488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.227488 (E_RNA) where: Base-Base interactions energy: -134.325 where: short stacking energy: -81.129 Base-Backbone interact. energy: -0.910 local terms energy: -141.993099 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -16.336 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: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -224.872101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.872101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.872101 (E_RNA) where: Base-Base interactions energy: -105.920 where: short stacking energy: -64.568 Base-Backbone interact. energy: 0.397 local terms energy: -119.349199 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -4.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -185.156512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.156512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.156512 (E_RNA) where: Base-Base interactions energy: -66.708 where: short stacking energy: -51.616 Base-Backbone interact. energy: -0.536 local terms energy: -117.912716 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -5.131 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: 425 Temperature: 0.900000 Total energy: -701.634944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.634944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.634944 (E_RNA) where: Base-Base interactions energy: -475.480 where: short stacking energy: -197.102 Base-Backbone interact. energy: -1.122 local terms energy: -225.033012 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -30.548 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: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -674.456029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.456029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.456029 (E_RNA) where: Base-Base interactions energy: -443.799 where: short stacking energy: -204.059 Base-Backbone interact. energy: -0.489 local terms energy: -230.167699 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -66.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -632.956821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.956821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.956821 (E_RNA) where: Base-Base interactions energy: -434.916 where: short stacking energy: -194.300 Base-Backbone interact. energy: -0.593 local terms energy: -197.447812 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -56.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -603.303035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.303035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.303035 (E_RNA) where: Base-Base interactions energy: -400.462 where: short stacking energy: -177.330 Base-Backbone interact. energy: -4.130 local terms energy: -198.711167 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -54.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -551.768149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.768149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.768149 (E_RNA) where: Base-Base interactions energy: -377.401 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.047 local terms energy: -174.320377 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -46.114 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -437.967274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.967274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.967274 (E_RNA) where: Base-Base interactions energy: -283.001 where: short stacking energy: -116.037 Base-Backbone interact. energy: -0.660 local terms energy: -154.305770 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -470.995364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.995364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.995364 (E_RNA) where: Base-Base interactions energy: -316.073 where: short stacking energy: -140.850 Base-Backbone interact. energy: 3.008 local terms energy: -157.929957 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -322.917794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.917794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.917794 (E_RNA) where: Base-Base interactions energy: -179.188 where: short stacking energy: -88.330 Base-Backbone interact. energy: -0.726 local terms energy: -143.004302 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -239.919256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.919256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.919256 (E_RNA) where: Base-Base interactions energy: -124.714 where: short stacking energy: -74.128 Base-Backbone interact. energy: 0.664 local terms energy: -115.869963 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -4.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -169.073179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.073179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.073179 (E_RNA) where: Base-Base interactions energy: -57.647 where: short stacking energy: -41.814 Base-Backbone interact. energy: 0.140 local terms energy: -111.566044 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: 4.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -685.035246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.035246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.035246 (E_RNA) where: Base-Base interactions energy: -471.506 where: short stacking energy: -200.554 Base-Backbone interact. energy: 1.269 local terms energy: -214.798397 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -60.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -657.418185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.418185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.418185 (E_RNA) where: Base-Base interactions energy: -446.517 where: short stacking energy: -214.329 Base-Backbone interact. energy: -0.067 local terms energy: -210.834690 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -66.033 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: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -629.539334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.539334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.539334 (E_RNA) where: Base-Base interactions energy: -412.844 where: short stacking energy: -195.998 Base-Backbone interact. energy: -0.866 local terms energy: -215.829380 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -61.337 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: 426 Temperature: 1.050000 Total energy: -610.690596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.690596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.690596 (E_RNA) where: Base-Base interactions energy: -417.447 where: short stacking energy: -189.661 Base-Backbone interact. energy: -1.755 local terms energy: -191.488401 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -59.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -538.002791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.002791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.002791 (E_RNA) where: Base-Base interactions energy: -351.542 where: short stacking energy: -154.697 Base-Backbone interact. energy: -1.716 local terms energy: -184.743950 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -413.380457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.380457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.380457 (E_RNA) where: Base-Base interactions energy: -254.254 where: short stacking energy: -105.563 Base-Backbone interact. energy: 0.202 local terms energy: -159.328365 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -334.842170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.842170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.842170 (E_RNA) where: Base-Base interactions energy: -196.797 where: short stacking energy: -82.658 Base-Backbone interact. energy: 1.469 local terms energy: -139.513836 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -15.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -427.489205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.489205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.489205 (E_RNA) where: Base-Base interactions energy: -268.961 where: short stacking energy: -116.947 Base-Backbone interact. energy: -0.419 local terms energy: -158.109483 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -235.305512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.305512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.305512 (E_RNA) where: Base-Base interactions energy: -113.125 where: short stacking energy: -68.336 Base-Backbone interact. energy: -0.433 local terms energy: -121.747013 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: 7.810 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: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -174.358824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.358824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.358824 (E_RNA) where: Base-Base interactions energy: -62.117 where: short stacking energy: -53.755 Base-Backbone interact. energy: -0.692 local terms energy: -111.549527 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -0.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -693.316566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.316566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.316566 (E_RNA) where: Base-Base interactions energy: -481.201 where: short stacking energy: -188.382 Base-Backbone interact. energy: 1.136 local terms energy: -213.252233 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -56.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -643.606877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.606877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.606877 (E_RNA) where: Base-Base interactions energy: -426.852 where: short stacking energy: -213.403 Base-Backbone interact. energy: -1.457 local terms energy: -215.298404 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -66.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -641.944748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.944748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.944748 (E_RNA) where: Base-Base interactions energy: -434.281 where: short stacking energy: -201.772 Base-Backbone interact. energy: -0.580 local terms energy: -207.084126 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -64.932 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: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -597.559227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.559227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.559227 (E_RNA) where: Base-Base interactions energy: -408.978 where: short stacking energy: -171.690 Base-Backbone interact. energy: -1.482 local terms energy: -187.098427 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -521.768889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.768889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.768889 (E_RNA) where: Base-Base interactions energy: -351.982 where: short stacking energy: -153.208 Base-Backbone interact. energy: -0.212 local terms energy: -169.574201 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -427.516942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.516942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.516942 (E_RNA) where: Base-Base interactions energy: -256.428 where: short stacking energy: -111.204 Base-Backbone interact. energy: 1.145 local terms energy: -172.233250 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -386.461225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.461225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.461225 (E_RNA) where: Base-Base interactions energy: -245.050 where: short stacking energy: -116.939 Base-Backbone interact. energy: -0.754 local terms energy: -140.657026 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -24.217 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: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -376.095036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.095036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.095036 (E_RNA) where: Base-Base interactions energy: -241.314 where: short stacking energy: -102.820 Base-Backbone interact. energy: -0.153 local terms energy: -134.627968 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -15.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -233.024805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.024805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.024805 (E_RNA) where: Base-Base interactions energy: -113.387 where: short stacking energy: -60.190 Base-Backbone interact. energy: -1.400 local terms energy: -118.236994 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: 1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -163.764369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.764369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.764369 (E_RNA) where: Base-Base interactions energy: -43.749 where: short stacking energy: -43.242 Base-Backbone interact. energy: -0.589 local terms energy: -119.426168 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: 1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -687.593949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.593949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.593949 (E_RNA) where: Base-Base interactions energy: -469.700 where: short stacking energy: -203.207 Base-Backbone interact. energy: -2.590 local terms energy: -215.303796 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -59.882 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: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -644.243562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.243562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.243562 (E_RNA) where: Base-Base interactions energy: -425.712 where: short stacking energy: -211.038 Base-Backbone interact. energy: -0.026 local terms energy: -218.504921 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -62.805 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: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -655.615477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.615477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.615477 (E_RNA) where: Base-Base interactions energy: -442.911 where: short stacking energy: -207.601 Base-Backbone interact. energy: 2.882 local terms energy: -215.585854 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -60.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -614.091395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.091395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.091395 (E_RNA) where: Base-Base interactions energy: -413.031 where: short stacking energy: -180.840 Base-Backbone interact. energy: -1.729 local terms energy: -199.330743 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -52.565 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: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -427.338164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.338164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.338164 (E_RNA) where: Base-Base interactions energy: -270.145 where: short stacking energy: -116.895 Base-Backbone interact. energy: -2.609 local terms energy: -154.583790 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -13.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -510.419364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.419364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.419364 (E_RNA) where: Base-Base interactions energy: -347.526 where: short stacking energy: -134.498 Base-Backbone interact. energy: -1.427 local terms energy: -161.465937 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -360.106494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.106494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.106494 (E_RNA) where: Base-Base interactions energy: -220.619 where: short stacking energy: -101.888 Base-Backbone interact. energy: -1.223 local terms energy: -138.264070 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -13.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -367.045813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.045813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.045813 (E_RNA) where: Base-Base interactions energy: -238.979 where: short stacking energy: -100.105 Base-Backbone interact. energy: -0.504 local terms energy: -127.562967 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -14.409 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: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -184.938532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.938532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.938532 (E_RNA) where: Base-Base interactions energy: -63.132 where: short stacking energy: -53.374 Base-Backbone interact. energy: 0.338 local terms energy: -122.144011 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -17.978 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: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -167.194250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.194250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.194250 (E_RNA) where: Base-Base interactions energy: -73.746 where: short stacking energy: -48.602 Base-Backbone interact. energy: 0.835 local terms energy: -94.283199 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: 12.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -695.711390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.711390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.711390 (E_RNA) where: Base-Base interactions energy: -479.002 where: short stacking energy: -205.296 Base-Backbone interact. energy: -1.719 local terms energy: -214.989799 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -62.078 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: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -659.259749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.259749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.259749 (E_RNA) where: Base-Base interactions energy: -436.354 where: short stacking energy: -207.098 Base-Backbone interact. energy: -0.475 local terms energy: -222.431037 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -65.901 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: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -646.961224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.961224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.961224 (E_RNA) where: Base-Base interactions energy: -442.555 where: short stacking energy: -206.332 Base-Backbone interact. energy: -0.616 local terms energy: -203.790929 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -61.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -613.698319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.698319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.698319 (E_RNA) where: Base-Base interactions energy: -417.430 where: short stacking energy: -187.187 Base-Backbone interact. energy: -2.322 local terms energy: -193.946777 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -57.127 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: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -449.225752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.225752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.225752 (E_RNA) where: Base-Base interactions energy: -275.318 where: short stacking energy: -115.294 Base-Backbone interact. energy: -2.005 local terms energy: -171.903504 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -25.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -492.116829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.116829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.116829 (E_RNA) where: Base-Base interactions energy: -337.919 where: short stacking energy: -129.833 Base-Backbone interact. energy: -1.805 local terms energy: -152.392651 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -25.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -362.615588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.615588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.615588 (E_RNA) where: Base-Base interactions energy: -222.666 where: short stacking energy: -110.097 Base-Backbone interact. energy: 0.989 local terms energy: -140.939259 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -15.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -362.281184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.281184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.281184 (E_RNA) where: Base-Base interactions energy: -217.534 where: short stacking energy: -90.569 Base-Backbone interact. energy: 1.287 local terms energy: -146.034621 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -8.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -192.610957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.610957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.610957 (E_RNA) where: Base-Base interactions energy: -63.911 where: short stacking energy: -53.772 Base-Backbone interact. energy: -1.329 local terms energy: -127.370966 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: 2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -192.340790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.340790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.340790 (E_RNA) where: Base-Base interactions energy: -71.011 where: short stacking energy: -62.472 Base-Backbone interact. energy: -0.876 local terms energy: -120.453364 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -6.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -696.882501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.882501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.882501 (E_RNA) where: Base-Base interactions energy: -473.569 where: short stacking energy: -191.950 Base-Backbone interact. energy: -0.458 local terms energy: -222.855096 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -29.354 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: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -667.493811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.493811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.493811 (E_RNA) where: Base-Base interactions energy: -456.930 where: short stacking energy: -208.337 Base-Backbone interact. energy: -0.605 local terms energy: -209.959233 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -66.974 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: 430 Temperature: 1.000000 Total energy: -645.470892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.470892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.470892 (E_RNA) where: Base-Base interactions energy: -441.654 where: short stacking energy: -207.749 Base-Backbone interact. energy: -0.557 local terms energy: -203.259898 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -61.774 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: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -595.496434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.496434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.496434 (E_RNA) where: Base-Base interactions energy: -404.967 where: short stacking energy: -185.054 Base-Backbone interact. energy: -0.879 local terms energy: -189.650444 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -54.896 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: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -530.364964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.364964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.364964 (E_RNA) where: Base-Base interactions energy: -354.500 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.708 local terms energy: -175.157134 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -38.986 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: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -426.772070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.772070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.772070 (E_RNA) where: Base-Base interactions energy: -275.223 where: short stacking energy: -128.150 Base-Backbone interact. energy: -1.603 local terms energy: -149.945499 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -32.066 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: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -367.895864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.895864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.895864 (E_RNA) where: Base-Base interactions energy: -217.284 where: short stacking energy: -111.488 Base-Backbone interact. energy: -0.703 local terms energy: -149.908483 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -376.312904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.312904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.312904 (E_RNA) where: Base-Base interactions energy: -233.837 where: short stacking energy: -97.808 Base-Backbone interact. energy: 2.638 local terms energy: -145.114247 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -185.143723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.143723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.143723 (E_RNA) where: Base-Base interactions energy: -63.871 where: short stacking energy: -58.090 Base-Backbone interact. energy: -0.490 local terms energy: -120.782954 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: 8.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -170.900391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.900391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.900391 (E_RNA) where: Base-Base interactions energy: -55.563 where: short stacking energy: -40.810 Base-Backbone interact. energy: -0.368 local terms energy: -114.968922 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: 6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -692.559867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.559867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.559867 (E_RNA) where: Base-Base interactions energy: -469.392 where: short stacking energy: -198.804 Base-Backbone interact. energy: -2.160 local terms energy: -221.008080 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -63.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -683.792385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.792385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.792385 (E_RNA) where: Base-Base interactions energy: -460.046 where: short stacking energy: -205.713 Base-Backbone interact. energy: 0.292 local terms energy: -224.038874 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -65.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -664.626511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.626511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.626511 (E_RNA) where: Base-Base interactions energy: -436.776 where: short stacking energy: -207.248 Base-Backbone interact. energy: -1.051 local terms energy: -226.799204 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -69.226 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: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -612.702891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.702891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.702891 (E_RNA) where: Base-Base interactions energy: -413.664 where: short stacking energy: -185.939 Base-Backbone interact. energy: -1.989 local terms energy: -197.049866 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -61.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -525.617758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.617758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.617758 (E_RNA) where: Base-Base interactions energy: -340.675 where: short stacking energy: -157.945 Base-Backbone interact. energy: -0.012 local terms energy: -184.930530 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -436.059426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.059426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.059426 (E_RNA) where: Base-Base interactions energy: -268.443 where: short stacking energy: -134.704 Base-Backbone interact. energy: -1.339 local terms energy: -166.277162 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -30.964 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: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -371.047525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.047525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.047525 (E_RNA) where: Base-Base interactions energy: -230.222 where: short stacking energy: -110.451 Base-Backbone interact. energy: 2.427 local terms energy: -143.251899 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -29.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -312.542460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.542460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.542460 (E_RNA) where: Base-Base interactions energy: -199.363 where: short stacking energy: -82.581 Base-Backbone interact. energy: -0.750 local terms energy: -112.429327 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -6.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -189.038440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.038440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.038440 (E_RNA) where: Base-Base interactions energy: -79.697 where: short stacking energy: -59.294 Base-Backbone interact. energy: 1.890 local terms energy: -111.230958 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: 0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -213.718994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.718994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.718994 (E_RNA) where: Base-Base interactions energy: -99.223 where: short stacking energy: -62.282 Base-Backbone interact. energy: -1.647 local terms energy: -112.849482 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: 3.875 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: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -690.318946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.318946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.318946 (E_RNA) where: Base-Base interactions energy: -472.190 where: short stacking energy: -200.071 Base-Backbone interact. energy: -0.893 local terms energy: -217.235670 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -57.906 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: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -661.136763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.136763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.136763 (E_RNA) where: Base-Base interactions energy: -447.624 where: short stacking energy: -205.274 Base-Backbone interact. energy: -0.300 local terms energy: -213.212873 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -65.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -655.446963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.446963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.446963 (E_RNA) where: Base-Base interactions energy: -444.131 where: short stacking energy: -203.296 Base-Backbone interact. energy: -0.940 local terms energy: -210.375122 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -57.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -616.225085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.225085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.225085 (E_RNA) where: Base-Base interactions energy: -409.708 where: short stacking energy: -183.136 Base-Backbone interact. energy: -1.001 local terms energy: -205.516065 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -57.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -536.804203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.804203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.804203 (E_RNA) where: Base-Base interactions energy: -351.981 where: short stacking energy: -157.060 Base-Backbone interact. energy: -0.529 local terms energy: -184.294660 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -23.568 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: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -445.842641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.842641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.842641 (E_RNA) where: Base-Base interactions energy: -278.806 where: short stacking energy: -128.705 Base-Backbone interact. energy: -1.523 local terms energy: -165.513643 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -374.701613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.701613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.701613 (E_RNA) where: Base-Base interactions energy: -227.159 where: short stacking energy: -110.499 Base-Backbone interact. energy: -0.949 local terms energy: -146.592703 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -329.810595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.810595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.810595 (E_RNA) where: Base-Base interactions energy: -200.972 where: short stacking energy: -107.269 Base-Backbone interact. energy: -1.489 local terms energy: -127.349559 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -14.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -185.882723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.882723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.882723 (E_RNA) where: Base-Base interactions energy: -85.541 where: short stacking energy: -61.548 Base-Backbone interact. energy: -0.976 local terms energy: -99.365542 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -4.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -171.395712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.395712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.395712 (E_RNA) where: Base-Base interactions energy: -58.409 where: short stacking energy: -51.839 Base-Backbone interact. energy: -0.682 local terms energy: -112.304698 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: 1.422 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: 433 Temperature: 0.900000 Total energy: -690.021076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.021076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.021076 (E_RNA) where: Base-Base interactions energy: -485.584 where: short stacking energy: -205.611 Base-Backbone interact. energy: -0.764 local terms energy: -203.673460 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -61.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -676.208947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.208947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.208947 (E_RNA) where: Base-Base interactions energy: -460.459 where: short stacking energy: -220.853 Base-Backbone interact. energy: -0.513 local terms energy: -215.236655 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -69.050 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: 433 Temperature: 1.000000 Total energy: -646.844770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.844770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.844770 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -196.966 Base-Backbone interact. energy: -0.189 local terms energy: -207.647166 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -61.239 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: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -608.360925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.360925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.360925 (E_RNA) where: Base-Base interactions energy: -415.125 where: short stacking energy: -181.913 Base-Backbone interact. energy: -0.878 local terms energy: -192.358023 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -55.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -514.940546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.940546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.940546 (E_RNA) where: Base-Base interactions energy: -339.488 where: short stacking energy: -146.269 Base-Backbone interact. energy: 1.393 local terms energy: -176.844989 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -418.993616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.993616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.993616 (E_RNA) where: Base-Base interactions energy: -265.995 where: short stacking energy: -138.771 Base-Backbone interact. energy: -1.011 local terms energy: -151.987819 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -353.071078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.071078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.071078 (E_RNA) where: Base-Base interactions energy: -211.815 where: short stacking energy: -95.450 Base-Backbone interact. energy: -0.466 local terms energy: -140.790287 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -338.900773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.900773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.900773 (E_RNA) where: Base-Base interactions energy: -209.842 where: short stacking energy: -88.796 Base-Backbone interact. energy: 0.769 local terms energy: -129.827971 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -12.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -187.809222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.809222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.809222 (E_RNA) where: Base-Base interactions energy: -76.593 where: short stacking energy: -65.185 Base-Backbone interact. energy: -0.650 local terms energy: -110.566379 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -24.231 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: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -191.325386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.325386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.325386 (E_RNA) where: Base-Base interactions energy: -89.951 where: short stacking energy: -62.544 Base-Backbone interact. energy: -0.301 local terms energy: -101.073648 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -4.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -678.949470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.949470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.949470 (E_RNA) where: Base-Base interactions energy: -461.335 where: short stacking energy: -212.742 Base-Backbone interact. energy: -1.334 local terms energy: -216.280239 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -67.077 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: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -654.713222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.713222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.713222 (E_RNA) where: Base-Base interactions energy: -453.311 where: short stacking energy: -194.798 Base-Backbone interact. energy: -0.404 local terms energy: -200.997277 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -53.841 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: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -660.195351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.195351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.195351 (E_RNA) where: Base-Base interactions energy: -460.872 where: short stacking energy: -200.491 Base-Backbone interact. energy: -0.190 local terms energy: -199.133303 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -67.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -607.541240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.541240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.541240 (E_RNA) where: Base-Base interactions energy: -408.449 where: short stacking energy: -185.263 Base-Backbone interact. energy: -1.082 local terms energy: -198.010584 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -59.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -558.999636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.999636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.999636 (E_RNA) where: Base-Base interactions energy: -361.707 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.532 local terms energy: -196.760950 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -28.788 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: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -431.608334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.608334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.608334 (E_RNA) where: Base-Base interactions energy: -265.151 where: short stacking energy: -139.416 Base-Backbone interact. energy: -1.221 local terms energy: -165.236458 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -432.610506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.610506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.610506 (E_RNA) where: Base-Base interactions energy: -281.268 where: short stacking energy: -139.714 Base-Backbone interact. energy: 1.643 local terms energy: -152.985679 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -38.219 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: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -331.900074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.900074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.900074 (E_RNA) where: Base-Base interactions energy: -193.389 where: short stacking energy: -95.028 Base-Backbone interact. energy: -1.178 local terms energy: -137.333191 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -15.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -182.320867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.320867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.320867 (E_RNA) where: Base-Base interactions energy: -74.464 where: short stacking energy: -65.763 Base-Backbone interact. energy: 1.942 local terms energy: -109.799519 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -3.070 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: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -193.067368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.067368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.067368 (E_RNA) where: Base-Base interactions energy: -88.066 where: short stacking energy: -47.409 Base-Backbone interact. energy: 0.266 local terms energy: -105.267311 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -11.008 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: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -678.443162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.443162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.443162 (E_RNA) where: Base-Base interactions energy: -464.429 where: short stacking energy: -216.541 Base-Backbone interact. energy: -0.314 local terms energy: -213.700136 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -65.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -667.861521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.861521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.861521 (E_RNA) where: Base-Base interactions energy: -461.980 where: short stacking energy: -200.195 Base-Backbone interact. energy: 0.530 local terms energy: -206.411809 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -58.976 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: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -638.117061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.117061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.117061 (E_RNA) where: Base-Base interactions energy: -432.294 where: short stacking energy: -202.719 Base-Backbone interact. energy: -0.629 local terms energy: -205.193911 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -66.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -630.625320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.625320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.625320 (E_RNA) where: Base-Base interactions energy: -423.966 where: short stacking energy: -198.437 Base-Backbone interact. energy: -1.325 local terms energy: -205.334436 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -59.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -533.575278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.575278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.575278 (E_RNA) where: Base-Base interactions energy: -353.234 where: short stacking energy: -166.490 Base-Backbone interact. energy: -1.402 local terms energy: -178.939201 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -445.391807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.391807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.391807 (E_RNA) where: Base-Base interactions energy: -284.671 where: short stacking energy: -145.550 Base-Backbone interact. energy: -0.247 local terms energy: -160.474234 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -410.285721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.285721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.285721 (E_RNA) where: Base-Base interactions energy: -250.994 where: short stacking energy: -125.185 Base-Backbone interact. energy: -0.551 local terms energy: -158.741010 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -31.813 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: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -305.438136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.438136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.438136 (E_RNA) where: Base-Base interactions energy: -170.661 where: short stacking energy: -80.590 Base-Backbone interact. energy: 0.005 local terms energy: -134.781838 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -9.544 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: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -203.558030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.558030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.558030 (E_RNA) where: Base-Base interactions energy: -83.371 where: short stacking energy: -71.811 Base-Backbone interact. energy: -0.759 local terms energy: -119.428405 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -6.509 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: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -169.223627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.223627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.223627 (E_RNA) where: Base-Base interactions energy: -61.428 where: short stacking energy: -48.530 Base-Backbone interact. energy: -1.307 local terms energy: -106.488949 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: 8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -684.665112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.665112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.665112 (E_RNA) where: Base-Base interactions energy: -462.899 where: short stacking energy: -220.451 Base-Backbone interact. energy: -0.461 local terms energy: -221.304359 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -66.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -671.499322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.499322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.499322 (E_RNA) where: Base-Base interactions energy: -467.050 where: short stacking energy: -198.367 Base-Backbone interact. energy: -1.113 local terms energy: -203.336213 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -61.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -621.894386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.894386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.894386 (E_RNA) where: Base-Base interactions energy: -420.046 where: short stacking energy: -196.693 Base-Backbone interact. energy: 0.682 local terms energy: -202.530270 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -58.409 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: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -582.557994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.557994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.557994 (E_RNA) where: Base-Base interactions energy: -391.572 where: short stacking energy: -162.346 Base-Backbone interact. energy: -2.028 local terms energy: -188.957460 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -48.233 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: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -525.278453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.278453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.278453 (E_RNA) where: Base-Base interactions energy: -352.768 where: short stacking energy: -153.745 Base-Backbone interact. energy: 2.589 local terms energy: -175.098950 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -43.517 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: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -484.667546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.667546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.667546 (E_RNA) where: Base-Base interactions energy: -329.688 where: short stacking energy: -137.783 Base-Backbone interact. energy: -0.225 local terms energy: -154.754607 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -413.827298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.827298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.827298 (E_RNA) where: Base-Base interactions energy: -262.284 where: short stacking energy: -115.587 Base-Backbone interact. energy: -0.711 local terms energy: -150.832215 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -300.276418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.276418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.276418 (E_RNA) where: Base-Base interactions energy: -164.396 where: short stacking energy: -80.934 Base-Backbone interact. energy: -1.350 local terms energy: -134.530706 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -7.251 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: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -177.824999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.824999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.824999 (E_RNA) where: Base-Base interactions energy: -66.682 where: short stacking energy: -50.823 Base-Backbone interact. energy: -1.403 local terms energy: -109.740717 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: 0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -170.901549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.901549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.901549 (E_RNA) where: Base-Base interactions energy: -61.960 where: short stacking energy: -47.494 Base-Backbone interact. energy: -1.179 local terms energy: -107.762644 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: 3.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -671.810638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.810638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.810638 (E_RNA) where: Base-Base interactions energy: -462.250 where: short stacking energy: -220.844 Base-Backbone interact. energy: -0.174 local terms energy: -209.386612 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -61.673 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: 437 Temperature: 0.950000 Total energy: -673.366724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.366724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.366724 (E_RNA) where: Base-Base interactions energy: -464.032 where: short stacking energy: -202.903 Base-Backbone interact. energy: 1.299 local terms energy: -210.633919 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -63.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -634.899751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.899751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.899751 (E_RNA) where: Base-Base interactions energy: -419.454 where: short stacking energy: -194.915 Base-Backbone interact. energy: -0.905 local terms energy: -214.540974 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -63.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -578.850645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.850645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.850645 (E_RNA) where: Base-Base interactions energy: -394.560 where: short stacking energy: -168.398 Base-Backbone interact. energy: -1.590 local terms energy: -182.700671 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -45.906 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: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -519.589932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.589932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.589932 (E_RNA) where: Base-Base interactions energy: -358.035 where: short stacking energy: -156.139 Base-Backbone interact. energy: -1.128 local terms energy: -160.427191 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -476.742108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.742108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.742108 (E_RNA) where: Base-Base interactions energy: -335.428 where: short stacking energy: -146.265 Base-Backbone interact. energy: 0.119 local terms energy: -141.433413 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -29.915 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: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -413.093642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.093642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.093642 (E_RNA) where: Base-Base interactions energy: -264.104 where: short stacking energy: -119.700 Base-Backbone interact. energy: -1.485 local terms energy: -147.504561 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -31.330 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: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -283.909231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.909231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.909231 (E_RNA) where: Base-Base interactions energy: -144.142 where: short stacking energy: -85.114 Base-Backbone interact. energy: -0.861 local terms energy: -138.905622 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -16.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -198.173711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.173711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.173711 (E_RNA) where: Base-Base interactions energy: -66.777 where: short stacking energy: -62.890 Base-Backbone interact. energy: 1.329 local terms energy: -132.725501 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -178.115963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.115963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.115963 (E_RNA) where: Base-Base interactions energy: -65.840 where: short stacking energy: -49.222 Base-Backbone interact. energy: 0.966 local terms energy: -113.241165 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -686.360376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.360376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.360376 (E_RNA) where: Base-Base interactions energy: -466.175 where: short stacking energy: -199.628 Base-Backbone interact. energy: -0.342 local terms energy: -219.842771 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -64.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -674.382078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.382078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.382078 (E_RNA) where: Base-Base interactions energy: -463.100 where: short stacking energy: -209.508 Base-Backbone interact. energy: 0.327 local terms energy: -211.608666 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -58.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -634.134497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.134497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.134497 (E_RNA) where: Base-Base interactions energy: -429.237 where: short stacking energy: -210.372 Base-Backbone interact. energy: -0.556 local terms energy: -204.341734 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -60.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -604.746210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.746210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.746210 (E_RNA) where: Base-Base interactions energy: -413.436 where: short stacking energy: -193.916 Base-Backbone interact. energy: 0.061 local terms energy: -191.370797 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -55.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -517.191685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.191685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.191685 (E_RNA) where: Base-Base interactions energy: -340.606 where: short stacking energy: -146.961 Base-Backbone interact. energy: -0.647 local terms energy: -175.938939 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -35.986 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: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -490.433606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.433606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.433606 (E_RNA) where: Base-Base interactions energy: -307.281 where: short stacking energy: -137.930 Base-Backbone interact. energy: -0.401 local terms energy: -182.751966 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -411.287517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.287517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.287517 (E_RNA) where: Base-Base interactions energy: -264.474 where: short stacking energy: -108.704 Base-Backbone interact. energy: -0.881 local terms energy: -145.932920 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -26.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -306.276487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.276487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.276487 (E_RNA) where: Base-Base interactions energy: -179.859 where: short stacking energy: -97.543 Base-Backbone interact. energy: 1.154 local terms energy: -127.571201 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -179.202937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.202937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.202937 (E_RNA) where: Base-Base interactions energy: -70.628 where: short stacking energy: -56.924 Base-Backbone interact. energy: -0.340 local terms energy: -108.235315 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -0.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -164.840059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.840059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.840059 (E_RNA) where: Base-Base interactions energy: -63.481 where: short stacking energy: -59.495 Base-Backbone interact. energy: 1.531 local terms energy: -102.890466 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -20.471 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: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -686.862836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.862836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.862836 (E_RNA) where: Base-Base interactions energy: -461.289 where: short stacking energy: -202.588 Base-Backbone interact. energy: -0.686 local terms energy: -224.888327 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -61.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -626.561991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.561991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.561991 (E_RNA) where: Base-Base interactions energy: -406.627 where: short stacking energy: -190.462 Base-Backbone interact. energy: -1.045 local terms energy: -218.890560 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -58.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -650.263461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.263461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.263461 (E_RNA) where: Base-Base interactions energy: -444.033 where: short stacking energy: -212.573 Base-Backbone interact. energy: -0.688 local terms energy: -205.542966 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -64.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -602.715916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.715916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.715916 (E_RNA) where: Base-Base interactions energy: -399.217 where: short stacking energy: -181.683 Base-Backbone interact. energy: -0.946 local terms energy: -202.552395 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -55.101 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: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -528.610750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.610750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.610750 (E_RNA) where: Base-Base interactions energy: -349.152 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.686 local terms energy: -178.772115 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -18.305 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: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -507.590154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.590154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.590154 (E_RNA) where: Base-Base interactions energy: -332.966 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.548 local terms energy: -174.075723 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -423.987553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.987553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.987553 (E_RNA) where: Base-Base interactions energy: -265.565 where: short stacking energy: -111.463 Base-Backbone interact. energy: -1.428 local terms energy: -156.994224 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -273.176502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.176502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.176502 (E_RNA) where: Base-Base interactions energy: -144.942 where: short stacking energy: -77.151 Base-Backbone interact. energy: 1.124 local terms energy: -129.358216 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -6.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -196.555019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.555019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.555019 (E_RNA) where: Base-Base interactions energy: -74.526 where: short stacking energy: -53.591 Base-Backbone interact. energy: -0.574 local terms energy: -121.454873 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: 0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -169.692099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.692099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.692099 (E_RNA) where: Base-Base interactions energy: -72.443 where: short stacking energy: -54.911 Base-Backbone interact. energy: 1.887 local terms energy: -99.135765 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: 8.197 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: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -688.753857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.753857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.753857 (E_RNA) where: Base-Base interactions energy: -462.532 where: short stacking energy: -208.459 Base-Backbone interact. energy: -1.765 local terms energy: -224.456190 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -67.623 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: 440 Temperature: 0.950000 Total energy: -659.596977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.596977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.596977 (E_RNA) where: Base-Base interactions energy: -439.437 where: short stacking energy: -215.345 Base-Backbone interact. energy: -0.100 local terms energy: -220.060346 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -67.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -644.333410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.333410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.333410 (E_RNA) where: Base-Base interactions energy: -441.439 where: short stacking energy: -201.186 Base-Backbone interact. energy: 0.136 local terms energy: -203.030350 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -59.340 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: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -597.916584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.916584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.916584 (E_RNA) where: Base-Base interactions energy: -407.952 where: short stacking energy: -183.792 Base-Backbone interact. energy: -1.913 local terms energy: -188.052064 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -50.820 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: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -544.186598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.186598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.186598 (E_RNA) where: Base-Base interactions energy: -362.076 where: short stacking energy: -172.828 Base-Backbone interact. energy: -0.072 local terms energy: -182.037856 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -526.726141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.726141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.726141 (E_RNA) where: Base-Base interactions energy: -333.155 where: short stacking energy: -145.994 Base-Backbone interact. energy: -1.788 local terms energy: -191.783100 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -43.985 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: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -403.979889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.979889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.979889 (E_RNA) where: Base-Base interactions energy: -249.783 where: short stacking energy: -104.304 Base-Backbone interact. energy: -0.718 local terms energy: -153.478404 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -19.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -263.849911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.849911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.849911 (E_RNA) where: Base-Base interactions energy: -133.638 where: short stacking energy: -72.940 Base-Backbone interact. energy: 1.566 local terms energy: -131.777700 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -5.973 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: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -199.011075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.011075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.011075 (E_RNA) where: Base-Base interactions energy: -86.841 where: short stacking energy: -36.519 Base-Backbone interact. energy: -0.967 local terms energy: -111.202778 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: 7.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -186.667669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.667669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.667669 (E_RNA) where: Base-Base interactions energy: -74.369 where: short stacking energy: -59.212 Base-Backbone interact. energy: -0.679 local terms energy: -111.619994 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: 6.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -689.899729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.899729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.899729 (E_RNA) where: Base-Base interactions energy: -470.314 where: short stacking energy: -207.594 Base-Backbone interact. energy: 0.014 local terms energy: -219.599519 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -62.356 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: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -638.279419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.279419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.279419 (E_RNA) where: Base-Base interactions energy: -429.019 where: short stacking energy: -206.885 Base-Backbone interact. energy: -0.724 local terms energy: -208.536972 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -63.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -647.715640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.715640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.715640 (E_RNA) where: Base-Base interactions energy: -434.223 where: short stacking energy: -201.317 Base-Backbone interact. energy: -1.261 local terms energy: -212.231776 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -62.742 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: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -604.306622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.306622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.306622 (E_RNA) where: Base-Base interactions energy: -401.712 where: short stacking energy: -181.424 Base-Backbone interact. energy: -1.872 local terms energy: -200.722830 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -58.255 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: 441 Temperature: 1.100000 Total energy: -529.740863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.740863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.740863 (E_RNA) where: Base-Base interactions energy: -355.335 where: short stacking energy: -140.923 Base-Backbone interact. energy: -0.810 local terms energy: -173.595962 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -478.353073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.353073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.353073 (E_RNA) where: Base-Base interactions energy: -303.989 where: short stacking energy: -122.662 Base-Backbone interact. energy: -0.008 local terms energy: -174.356633 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -32.908 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: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -413.026326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.026326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.026326 (E_RNA) where: Base-Base interactions energy: -251.100 where: short stacking energy: -105.895 Base-Backbone interact. energy: 0.800 local terms energy: -162.726197 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -245.911034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.911034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.911034 (E_RNA) where: Base-Base interactions energy: -123.065 where: short stacking energy: -90.587 Base-Backbone interact. energy: 0.227 local terms energy: -123.073295 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -19.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -259.893375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.893375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.893375 (E_RNA) where: Base-Base interactions energy: -143.869 where: short stacking energy: -91.834 Base-Backbone interact. energy: -0.894 local terms energy: -115.130320 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -12.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -179.521542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.521542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.521542 (E_RNA) where: Base-Base interactions energy: -64.451 where: short stacking energy: -53.716 Base-Backbone interact. energy: 2.141 local terms energy: -117.211864 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -14.824 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: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -691.898471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.898471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.898471 (E_RNA) where: Base-Base interactions energy: -469.883 where: short stacking energy: -200.753 Base-Backbone interact. energy: -1.229 local terms energy: -220.786656 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -65.486 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: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -639.924761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.924761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.924761 (E_RNA) where: Base-Base interactions energy: -419.483 where: short stacking energy: -193.738 Base-Backbone interact. energy: -0.867 local terms energy: -219.575510 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -56.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -629.800754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.800754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.800754 (E_RNA) where: Base-Base interactions energy: -422.718 where: short stacking energy: -201.119 Base-Backbone interact. energy: 1.747 local terms energy: -208.830167 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -28.520 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: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -594.573474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.573474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.573474 (E_RNA) where: Base-Base interactions energy: -404.933 where: short stacking energy: -186.010 Base-Backbone interact. energy: -1.214 local terms energy: -188.426167 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -526.538974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.538974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.538974 (E_RNA) where: Base-Base interactions energy: -345.255 where: short stacking energy: -141.700 Base-Backbone interact. energy: -0.963 local terms energy: -180.320537 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -518.736553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.736553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.736553 (E_RNA) where: Base-Base interactions energy: -341.865 where: short stacking energy: -133.146 Base-Backbone interact. energy: -0.685 local terms energy: -176.186654 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -37.086 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: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -433.529926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.529926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.529926 (E_RNA) where: Base-Base interactions energy: -268.454 where: short stacking energy: -124.351 Base-Backbone interact. energy: -0.140 local terms energy: -164.935343 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -22.862 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: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -251.123626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.123626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.123626 (E_RNA) where: Base-Base interactions energy: -117.746 where: short stacking energy: -67.918 Base-Backbone interact. energy: 1.091 local terms energy: -134.469204 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -313.994842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.994842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.994842 (E_RNA) where: Base-Base interactions energy: -186.302 where: short stacking energy: -100.587 Base-Backbone interact. energy: -0.861 local terms energy: -126.831500 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -17.871 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: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -188.767009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.767009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.767009 (E_RNA) where: Base-Base interactions energy: -73.008 where: short stacking energy: -69.324 Base-Backbone interact. energy: -0.528 local terms energy: -115.231027 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -10.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -690.182936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.182936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.182936 (E_RNA) where: Base-Base interactions energy: -472.425 where: short stacking energy: -205.803 Base-Backbone interact. energy: 1.527 local terms energy: -219.284537 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -62.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -665.180168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.180168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.180168 (E_RNA) where: Base-Base interactions energy: -433.161 where: short stacking energy: -203.112 Base-Backbone interact. energy: -2.868 local terms energy: -229.150718 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -66.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -631.245628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.245628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.245628 (E_RNA) where: Base-Base interactions energy: -428.744 where: short stacking energy: -212.498 Base-Backbone interact. energy: 0.947 local terms energy: -203.448596 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -61.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -550.627001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.627001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.627001 (E_RNA) where: Base-Base interactions energy: -365.865 where: short stacking energy: -152.748 Base-Backbone interact. energy: -0.256 local terms energy: -184.506066 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -557.502442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.502442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.502442 (E_RNA) where: Base-Base interactions energy: -361.034 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.462 local terms energy: -196.006035 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -54.607 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: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -496.158701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.158701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.158701 (E_RNA) where: Base-Base interactions energy: -324.332 where: short stacking energy: -139.634 Base-Backbone interact. energy: -0.829 local terms energy: -170.997654 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -418.498243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.498243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.498243 (E_RNA) where: Base-Base interactions energy: -262.145 where: short stacking energy: -132.878 Base-Backbone interact. energy: 1.725 local terms energy: -158.078570 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -30.266 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: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -333.925386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.925386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.925386 (E_RNA) where: Base-Base interactions energy: -207.683 where: short stacking energy: -108.300 Base-Backbone interact. energy: 1.731 local terms energy: -127.972716 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -16.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -227.430636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.430636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.430636 (E_RNA) where: Base-Base interactions energy: -115.607 where: short stacking energy: -60.466 Base-Backbone interact. energy: 0.275 local terms energy: -112.098577 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: 1.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -174.087117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.087117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.087117 (E_RNA) where: Base-Base interactions energy: -60.508 where: short stacking energy: -51.641 Base-Backbone interact. energy: -0.797 local terms energy: -112.781924 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: 1.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -687.577276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.577276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.577276 (E_RNA) where: Base-Base interactions energy: -463.153 where: short stacking energy: -214.622 Base-Backbone interact. energy: -1.783 local terms energy: -222.641205 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -33.213 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: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -668.024488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.024488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.024488 (E_RNA) where: Base-Base interactions energy: -449.065 where: short stacking energy: -195.746 Base-Backbone interact. energy: -1.104 local terms energy: -217.855122 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -62.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -631.732768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.732768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.732768 (E_RNA) where: Base-Base interactions energy: -425.944 where: short stacking energy: -194.550 Base-Backbone interact. energy: -0.692 local terms energy: -205.096840 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -63.535 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: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -538.059296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.059296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.059296 (E_RNA) where: Base-Base interactions energy: -345.847 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.862 local terms energy: -191.349908 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -49.232 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: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -545.238770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.238770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.238770 (E_RNA) where: Base-Base interactions energy: -365.415 where: short stacking energy: -171.541 Base-Backbone interact. energy: -0.342 local terms energy: -179.481729 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -54.160 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: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -509.321813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.321813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.321813 (E_RNA) where: Base-Base interactions energy: -338.483 where: short stacking energy: -140.622 Base-Backbone interact. energy: 3.906 local terms energy: -174.744421 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -416.653192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.653192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.653192 (E_RNA) where: Base-Base interactions energy: -261.058 where: short stacking energy: -119.547 Base-Backbone interact. energy: -0.678 local terms energy: -154.917120 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -27.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -326.994138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.994138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.994138 (E_RNA) where: Base-Base interactions energy: -203.151 where: short stacking energy: -102.940 Base-Backbone interact. energy: 0.176 local terms energy: -124.019800 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -17.189 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: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -175.861611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.861611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.861611 (E_RNA) where: Base-Base interactions energy: -64.299 where: short stacking energy: -57.006 Base-Backbone interact. energy: 1.035 local terms energy: -112.597590 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -2.279 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: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -203.023735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.023735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.023735 (E_RNA) where: Base-Base interactions energy: -87.675 where: short stacking energy: -54.888 Base-Backbone interact. energy: -0.669 local terms energy: -114.679903 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: 2.586 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: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -686.329992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.329992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.329992 (E_RNA) where: Base-Base interactions energy: -467.440 where: short stacking energy: -219.264 Base-Backbone interact. energy: 0.361 local terms energy: -219.250515 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -66.585 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: 445 Temperature: 0.950000 Total energy: -678.140261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.140261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.140261 (E_RNA) where: Base-Base interactions energy: -460.228 where: short stacking energy: -202.867 Base-Backbone interact. energy: -0.885 local terms energy: -217.027276 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -65.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -620.365710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.365710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.365710 (E_RNA) where: Base-Base interactions energy: -406.909 where: short stacking energy: -200.292 Base-Backbone interact. energy: -0.017 local terms energy: -213.439740 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -66.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -559.650806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.650806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.650806 (E_RNA) where: Base-Base interactions energy: -361.609 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.896 local terms energy: -197.145361 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -32.454 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: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -511.607453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.607453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.607453 (E_RNA) where: Base-Base interactions energy: -336.526 where: short stacking energy: -152.436 Base-Backbone interact. energy: -0.845 local terms energy: -174.236558 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -500.479341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.479341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.479341 (E_RNA) where: Base-Base interactions energy: -333.539 where: short stacking energy: -146.451 Base-Backbone interact. energy: -0.386 local terms energy: -166.553459 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -20.381 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: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -411.274343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.274343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.274343 (E_RNA) where: Base-Base interactions energy: -263.395 where: short stacking energy: -122.901 Base-Backbone interact. energy: -3.398 local terms energy: -144.481529 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -327.067273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.067273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.067273 (E_RNA) where: Base-Base interactions energy: -192.815 where: short stacking energy: -92.414 Base-Backbone interact. energy: -0.591 local terms energy: -133.661337 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -12.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -173.381133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.381133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.381133 (E_RNA) where: Base-Base interactions energy: -57.217 where: short stacking energy: -53.245 Base-Backbone interact. energy: -2.235 local terms energy: -113.930000 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: 4.323 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: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -174.614036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.614036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.614036 (E_RNA) where: Base-Base interactions energy: -68.279 where: short stacking energy: -57.492 Base-Backbone interact. energy: -1.287 local terms energy: -105.048724 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: 7.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -690.803299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.803299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.803299 (E_RNA) where: Base-Base interactions energy: -467.759 where: short stacking energy: -213.558 Base-Backbone interact. energy: -1.566 local terms energy: -221.478696 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -65.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -663.882431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.882431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.882431 (E_RNA) where: Base-Base interactions energy: -450.088 where: short stacking energy: -207.846 Base-Backbone interact. energy: 2.526 local terms energy: -216.320197 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -22.240 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: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -628.622624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.622624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.622624 (E_RNA) where: Base-Base interactions energy: -431.199 where: short stacking energy: -198.746 Base-Backbone interact. energy: -0.202 local terms energy: -197.221552 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -62.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -547.910674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.910674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.910674 (E_RNA) where: Base-Base interactions energy: -369.201 where: short stacking energy: -164.044 Base-Backbone interact. energy: -1.313 local terms energy: -177.396989 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -565.996429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.996429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.996429 (E_RNA) where: Base-Base interactions energy: -383.602 where: short stacking energy: -168.615 Base-Backbone interact. energy: -0.756 local terms energy: -181.637877 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -485.105984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.105984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.105984 (E_RNA) where: Base-Base interactions energy: -309.899 where: short stacking energy: -144.155 Base-Backbone interact. energy: 0.848 local terms energy: -176.055143 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -416.289663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.289663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.289663 (E_RNA) where: Base-Base interactions energy: -273.398 where: short stacking energy: -109.578 Base-Backbone interact. energy: 2.781 local terms energy: -145.671805 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -24.082 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: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -375.963003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.963003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.963003 (E_RNA) where: Base-Base interactions energy: -226.804 where: short stacking energy: -115.598 Base-Backbone interact. energy: -0.852 local terms energy: -148.307163 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -20.788 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: 446 Temperature: 1.300000 Total energy: -184.486207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.486207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.486207 (E_RNA) where: Base-Base interactions energy: -63.312 where: short stacking energy: -55.731 Base-Backbone interact. energy: 1.139 local terms energy: -122.313981 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: 2.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -181.983299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.983299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.983299 (E_RNA) where: Base-Base interactions energy: -76.399 where: short stacking energy: -39.593 Base-Backbone interact. energy: 0.321 local terms energy: -105.905124 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: 3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/S6-2-1cf83675_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE