Starting qr.refine on Tue May 21 02:20:24 2024 by afonine =============================================================================== Processing files: ------------------------------------------------------------------------------- Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1jkt/1jkt.mtz Found model, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1jkt.pdb Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- mode=refine restraints=qm engine=aimnet2 clustering=false minimizer=lbfgs number_of_weight_search_cycles=10 number_of_refine_cycles=5 expansion=true use_reduce=False select_within_radius=7 max_iterations_weight=100 max_bond_rmsd=0.01 max_angle_rmsd=1.7 stop_one_found_first_good_weight=False gradient_only=True Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { miller_array { file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1jkt/1jkt.mtz" } default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1jkt/1jkt.mtz" model { file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1jkt.pdb" } default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1jkt.pdb" } use_reduce = False cluster { clustering = false select_within_radius = 7 } expansion = true quantum { engine_name = mopac *aimnet2 torchani terachem turbomole pyscf orca \ gaussian xtb server } refine { number_of_weight_search_cycles = 10 max_iterations_weight = 100 gradient_only = True max_bond_rmsd = 0.01 stop_one_found_first_good_weight = False } Starting job =============================================================================== Validate inputs: ------------------------------------------------------------------------------- Refinement start **************** ------------------------------------------------------------------------------- Extracting fmodel ***************** start: r(all,work,free)=0.3891 0.3858 0.4177 n_refl.: 8549 re-set all scales: r(all,work,free)=0.3891 0.3858 0.4177 n_refl.: 8549 remove outliers: r(all,work,free)=0.3880 0.3845 0.4177 n_refl.: 8544 bulk-solvent and scaling: r(all,work,free)=0.3136 0.3104 0.3405 n_refl.: 8544 remove outliers: r(all,work,free)=0.3135 0.3104 0.3392 n_refl.: 8543 Resolution Compl Nwork Nfree R_work kiso kani kmask 19.814-13.883 97.98 87 10 0.2944 1037.687 900.046 2.005 0.997 0.360 13.859-11.604 100.00 90 12 0.1959 1340.035 1268.582 2.032 0.997 0.360 11.577-9.718 99.43 156 19 0.2438 1311.197 1228.274 2.033 0.995 0.366 9.700-8.140 99.66 262 33 0.2532 1051.876 983.910 2.042 0.996 0.366 8.117-6.812 97.25 444 52 0.2799 736.626 673.644 1.782 0.997 0.363 6.812-5.705 94.76 721 93 0.3404 522.684 464.062 1.411 0.997 0.340 5.702-4.776 94.99 1247 137 0.3109 510.582 459.384 1.265 0.997 0.280 4.775-3.999 95.66 2113 265 0.3202 485.000 428.494 1.300 0.995 0.170 3.998-3.486 92.23 2521 281 0.3504 331.250 289.344 1.337 0.998 0.089 Approximation of k_total with k_overall*exp(-b_overall*s**2/4) k_overall=1.6691 b_overall=15.8589 ------------------------------------------------------------------------------- Starting r-factors: ******************* r_work=0.3104 r_free=0.3392 ------------------------------------------------------------------------------- Setting refinement target ************************* ml max_atoms = 50000 debug_rss = False debug = False scattering_table = wk1995 it1992 *n_gaussian electron neutron use_reduce = False cluster { charge_cutoff = 8 clustering = False charge_embedding = False two_buffers = False maxnum_residues_in_cluster = 15 bcc_threshold = 9 select_within_radius = 7 clustering_method = gnc *bcc altloc_method = average *subtract save_clusters = True bond_with_altloc = True re_calculate_rmsd_tolerance = 0.5 } restraints = cctbx *qm expansion = True quantum { engine_name = mopac *aimnet2 torchani terachem turbomole pyscf orca \ gaussian xtb server basis = Auto charge = None method = Auto memory = None nproc = 1 server_url = "http://127.0.0.1:8000" qm_addon = gcp dftd3 gcp-d3 qm_addon_method = None } refine { dry_run = False sf_algorithm = *direct fft refinement_target_name = *ml ls_wunit_k1 mode = opt *refine gtest number_of_macro_cycles = 1 number_of_weight_search_cycles = 10 number_of_refine_cycles = 5 number_of_micro_cycles = 50 data_weight = None skip_weight_search = False adjust_restraints_weight_scale_value = 2 max_iterations_weight = 100 max_iterations_refine = 50 use_ase_lbfgs = False line_search = True stpmax = 0.2 gradient_only = True refine_sites = True refine_adp = False restraints_weight_scale = 1 shake_sites = False use_convergence_test = True max_bond_rmsd = 0.01 max_angle_rmsd = 1.7 stop_one_found_first_good_weight = False max_r_work_r_free_gap = 5 r_tolerance = 0.001 rmsd_tolerance = 0.01 opt_log = False pre_opt = False pre_opt_stpmax = 0.1 pre_opt_iter = 10 pre_opt_switch = 2 pre_opt_gconv = 3000 minimizer = *lbfgs lbfgsb shift_evaluation = max *mean } parallel { method = *multiprocessing slurm pbs sge lsf threading nproc = 1 qsub_command = None } output_file_name_prefix = None output_folder_name = "pdb" rst_file = None dump_gradients = None output { filename = None file_name = None prefix = None suffix = None serial = 0 serial_format = "%03d" target_output_format = None *pdb mmcif overwrite = False } ------------------------------------------------------------------------------- Extracting model **************** Symmetric amino acids flipped Residue "A TYR 12": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A GLU 94": "OE1" <-> "OE2" Residue "A GLU 173": "OE1" <-> "OE2" Residue "A PHE 178": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 241": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ASP 259": "OD1" <-> "OD2" Residue "B ASP 88": "OD1" <-> "OD2" Residue "B GLU 115": "OE1" <-> "OE2" Residue "B PHE 183": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B ASP 238": "OD1" <-> "OD2" Residue "B TYR 240": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B ASP 250": "OD1" <-> "OD2" Residue "B PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Time to flip residues: 0.00s Monomer Library directory: "/net/cci-gpu-00/raid1/scratch1/pavel/phenix/modules/chem_data/mon_lib" Total number of atoms: 8966 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 4483 Number of conformers: 1 Conformer: "" Number of residues, atoms: 276, 4483 Classifications: {'peptide': 276} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 11, 'TRANS': 264} Chain: "B" Number of atoms: 4483 Number of conformers: 1 Conformer: "" Number of residues, atoms: 276, 4483 Classifications: {'peptide': 276} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 11, 'TRANS': 264} Time building chain proxies: 1.09, per 1000 atoms: 0.12 Number of scatterers: 8966 At special positions: 0 Unit cell: (58.37, 58.37, 212.61, 90, 90, 90) Space group: P 41 (No. 76) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 8 16.00 O 850 8.00 N 744 7.00 C 2876 6.00 H 4488 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Custom bonds: Warning: Ignoring bond with distance_ideal = None: atom_selection_1 = None atom_selection_2 = None Total number of added/changed bonds: 0 Custom angles: Warning: Ignoring angle with angle_ideal = None: atom_selection_1 = None atom_selection_2 = None atom_selection_3 = None Total number of new custom angles: 0 Total number of changed angles: 0 Custom dihedrals: Warning: Ignoring dihedral with angle_ideal = None: atom_selection_1 = None atom_selection_2 = None atom_selection_3 = None atom_selection_4 = None Total number of custom dihedrals: 0 Custom planarities: Warning: Ignoring planarity with with sigma <= 0: Total number of custom planarities: 0 Custom parallelities: Warning: Ignoring parallelity with empty atom selection. Total number of custom parallelities: 0 Custom bonds: Warning: Ignoring bond with distance_ideal = None: atom_selection_1 = None atom_selection_2 = None Total number of added/changed bonds: 0 Custom angles: Warning: Ignoring angle with angle_ideal = None: atom_selection_1 = None atom_selection_2 = None atom_selection_3 = None Total number of new custom angles: 0 Total number of changed angles: 0 Custom dihedrals: Warning: Ignoring dihedral with angle_ideal = None: atom_selection_1 = None atom_selection_2 = None atom_selection_3 = None atom_selection_4 = None Total number of custom dihedrals: 0 Custom planarities: Warning: Ignoring planarity with with sigma <= 0: Total number of custom planarities: 0 Custom parallelities: Warning: Ignoring parallelity with empty atom selection. Total number of custom parallelities: 0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 1.67 Adding C-beta torsion restraints... Number of C-beta restraints generated: 1044 Time building geometry restraints manager: 1.96 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.96 - 1.13: 4486 1.13 - 1.30: 772 1.30 - 1.47: 1757 1.47 - 1.64: 2029 1.64 - 1.81: 14 Bond restraints: 9058 Sorted by residual: bond pdb=" ND1 HIS B 131 " pdb=" CE1 HIS B 131 " ideal model delta sigma weight residual 1.321 1.353 -0.032 1.00e-02 1.00e+04 1.04e+01 bond pdb=" ND1 HIS A 73 " pdb=" CE1 HIS A 73 " ideal model delta sigma weight residual 1.321 1.352 -0.031 1.00e-02 1.00e+04 9.51e+00 bond pdb=" ND1 HIS B 166 " pdb=" CE1 HIS B 166 " ideal model delta sigma weight residual 1.321 1.347 -0.026 1.00e-02 1.00e+04 6.54e+00 bond pdb=" CE1 HIS B 73 " pdb=" NE2 HIS B 73 " ideal model delta sigma weight residual 1.321 1.346 -0.025 1.00e-02 1.00e+04 6.19e+00 bond pdb=" ND1 HIS A 80 " pdb=" CE1 HIS A 80 " ideal model delta sigma weight residual 1.321 1.345 -0.024 1.00e-02 1.00e+04 5.78e+00 ... (remaining 9053 not shown) Histogram of bond angle deviations from ideal: 95.72 - 103.37: 64 103.37 - 111.02: 8640 111.02 - 118.67: 4004 118.67 - 126.32: 3617 126.32 - 133.97: 103 Bond angle restraints: 16428 Sorted by residual: angle pdb=" CA ASP B 14 " pdb=" CB ASP B 14 " pdb=" CG ASP B 14 " ideal model delta sigma weight residual 112.60 118.31 -5.71 1.00e+00 1.00e+00 3.26e+01 angle pdb=" CA ASN A 190 " pdb=" CB ASN A 190 " pdb=" CG ASN A 190 " ideal model delta sigma weight residual 112.60 118.11 -5.51 1.00e+00 1.00e+00 3.03e+01 angle pdb=" C PHE A 174 " pdb=" N LYS A 175 " pdb=" CA LYS A 175 " ideal model delta sigma weight residual 121.70 130.57 -8.87 1.80e+00 3.09e-01 2.43e+01 angle pdb=" CA ASP B 60 " pdb=" CB ASP B 60 " pdb=" CG ASP B 60 " ideal model delta sigma weight residual 112.60 107.69 4.91 1.00e+00 1.00e+00 2.41e+01 angle pdb=" CA PHE A 174 " pdb=" CB PHE A 174 " pdb=" CG PHE A 174 " ideal model delta sigma weight residual 113.80 118.56 -4.76 1.00e+00 1.00e+00 2.26e+01 ... (remaining 16423 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.63: 3859 17.63 - 35.25: 223 35.25 - 52.88: 103 52.88 - 70.51: 32 70.51 - 88.14: 9 Dihedral angle restraints: 4226 sinusoidal: 2310 harmonic: 1916 Sorted by residual: dihedral pdb=" N LYS A 175 " pdb=" C LYS A 175 " pdb=" CA LYS A 175 " pdb=" CB LYS A 175 " ideal model delta harmonic sigma weight residual 122.80 135.70 -12.90 0 2.50e+00 1.60e-01 2.66e+01 dihedral pdb=" CA GLY B 179 " pdb=" C GLY B 179 " pdb=" N THR B 180 " pdb=" CA THR B 180 " ideal model delta harmonic sigma weight residual 180.00 156.05 23.95 0 5.00e+00 4.00e-02 2.29e+01 dihedral pdb=" CA GLY A 195 " pdb=" C GLY A 195 " pdb=" N LEU A 196 " pdb=" CA LEU A 196 " ideal model delta harmonic sigma weight residual 180.00 156.53 23.47 0 5.00e+00 4.00e-02 2.20e+01 ... (remaining 4223 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.104: 458 0.104 - 0.207: 179 0.207 - 0.311: 41 0.311 - 0.415: 3 0.415 - 0.519: 5 Chirality restraints: 686 Sorted by residual: chirality pdb=" CA LYS A 175 " pdb=" N LYS A 175 " pdb=" C LYS A 175 " pdb=" CB LYS A 175 " both_signs ideal model delta sigma weight residual False 2.51 1.99 0.52 2.00e-01 2.50e+01 6.72e+00 chirality pdb=" CA THR B 180 " pdb=" N THR B 180 " pdb=" C THR B 180 " pdb=" CB THR B 180 " both_signs ideal model delta sigma weight residual False 2.53 2.02 0.51 2.00e-01 2.50e+01 6.49e+00 chirality pdb=" CA GLU A 62 " pdb=" N GLU A 62 " pdb=" C GLU A 62 " pdb=" CB GLU A 62 " both_signs ideal model delta sigma weight residual False 2.51 2.01 0.50 2.00e-01 2.50e+01 6.28e+00 ... (remaining 683 not shown) Planarity restraints: 1326 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG A 5 " 0.235 9.50e-02 1.11e+02 1.57e-01 4.19e+02 pdb=" NE ARG A 5 " -0.002 2.00e-02 2.50e+03 pdb=" CZ ARG A 5 " -0.007 2.00e-02 2.50e+03 pdb=" NH1 ARG A 5 " 0.116 2.00e-02 2.50e+03 pdb=" NH2 ARG A 5 " -0.149 2.00e-02 2.50e+03 pdb="HH11 ARG A 5 " 0.062 2.00e-02 2.50e+03 pdb="HH12 ARG A 5 " -0.229 2.00e-02 2.50e+03 pdb="HH21 ARG A 5 " -0.064 2.00e-02 2.50e+03 pdb="HH22 ARG A 5 " 0.263 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG B 150 " 0.228 9.50e-02 1.11e+02 1.43e-01 3.39e+02 pdb=" NE ARG B 150 " 0.052 2.00e-02 2.50e+03 pdb=" CZ ARG B 150 " 0.044 2.00e-02 2.50e+03 pdb=" NH1 ARG B 150 " 0.120 2.00e-02 2.50e+03 pdb=" NH2 ARG B 150 " -0.008 2.00e-02 2.50e+03 pdb="HH11 ARG B 150 " -0.066 2.00e-02 2.50e+03 pdb="HH12 ARG B 150 " -0.168 2.00e-02 2.50e+03 pdb="HH21 ARG B 150 " -0.194 2.00e-02 2.50e+03 pdb="HH22 ARG B 150 " 0.209 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG B 48 " 0.034 9.50e-02 1.11e+02 1.12e-01 2.80e+02 pdb=" NE ARG B 48 " 0.021 2.00e-02 2.50e+03 pdb=" CZ ARG B 48 " -0.046 2.00e-02 2.50e+03 pdb=" NH1 ARG B 48 " -0.064 2.00e-02 2.50e+03 pdb=" NH2 ARG B 48 " -0.186 2.00e-02 2.50e+03 pdb="HH11 ARG B 48 " 0.135 2.00e-02 2.50e+03 pdb="HH12 ARG B 48 " -0.100 2.00e-02 2.50e+03 pdb="HH21 ARG B 48 " 0.034 2.00e-02 2.50e+03 pdb="HH22 ARG B 48 " 0.204 2.00e-02 2.50e+03 ... (remaining 1323 not shown) Histogram of nonbonded interaction distances: 1.36 - 2.01: 326 2.01 - 2.66: 11684 2.66 - 3.30: 27572 3.30 - 3.95: 36145 3.95 - 4.60: 55063 Nonbonded interactions: 130790 Sorted by model distance: nonbonded pdb=" OE1 GLU A 235 " pdb="HH12 ARG B 48 " model vdw sym.op. 1.359 1.800 -y+1,x,z+1/4 nonbonded pdb=" CZ ARG A 53 " pdb=" OE2 GLU B 109 " model vdw sym.op. 1.444 3.100 x,y+1,z nonbonded pdb=" O LEU A 218 " pdb=" HB2 LYS B 86 " model vdw sym.op. 1.458 2.570 -y+1,x,z+1/4 nonbonded pdb=" NH1 ARG A 53 " pdb=" OE2 GLU B 109 " model vdw sym.op. 1.471 2.350 x,y+1,z nonbonded pdb=" OE1 GLU B 94 " pdb=" HZ3 LYS B 158 " model vdw 1.575 1.800 ... (remaining 130785 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. ============================== Scattering factors ============================= ----------X-ray scattering dictionary---------- Number of scattering types: 5 Type Number sf(0) Gaussians S 8 15.96 2 O 850 7.97 2 N 744 6.97 2 C 2876 5.97 2 H 4488 1.00 3 sf(0) = scattering factor at diffraction angle 0. Setting QM defaults Setting QM method to HF Setting QM basis to 6-31g Start: Rw: 0.3104 Rf: 0.3392 Rf-Rw: 0.0288 bond: 0.009 angle: 1.60 clash: 0.9 rota: 4.47 rama: f: 91.79 o: 1.28 Z: -3.00 cb: 1.34 shift start/prev: 0.024 0.024 Optimal weight search: Data weight (initial): 255.9021865940859 r_work: 0.31043 shift mean: 0.000 shift max: 0.000 1 r_work: 0.30951 shift mean: 0.002 shift max: 0.200 2 r_work: 0.30951 shift mean: 0.000 shift max: 0.000 3 r_work: 0.30955 shift mean: 0.000 shift max: 0.016 4 r_work: 0.30956 shift mean: 0.000 shift max: 0.021 5 r_work: 0.30959 shift mean: 0.000 shift max: 0.009 6 r_work: 0.30958 shift mean: 0.000 shift max: 0.007 7 r_work: 0.30956 shift mean: 0.000 shift max: 0.009 8 r_work: 0.30954 shift mean: 0.000 shift max: 0.010 9 r_work: 0.30949 shift mean: 0.000 shift max: 0.011 10 r_work: 0.30944 shift mean: 0.000 shift max: 0.008 11 r_work: 0.30940 shift mean: 0.000 shift max: 0.007 12 r_work: 0.30934 shift mean: 0.000 shift max: 0.008 13 r_work: 0.30928 shift mean: 0.000 shift max: 0.008 14 r_work: 0.30921 shift mean: 0.000 shift max: 0.009 15 r_work: 0.30908 shift mean: 0.000 shift max: 0.014 16 r_work: 0.30883 shift mean: 0.001 shift max: 0.029 17 r_work: 0.30856 shift mean: 0.001 shift max: 0.028 18 r_work: 0.30830 shift mean: 0.001 shift max: 0.026 19 r_work: 0.30795 shift mean: 0.001 shift max: 0.032 20 r_work: 0.30779 shift mean: 0.000 shift max: 0.015 21 r_work: 0.30760 shift mean: 0.000 shift max: 0.014 22 r_work: 0.30740 shift mean: 0.000 shift max: 0.015 23 r_work: 0.30715 shift mean: 0.001 shift max: 0.018 24 r_work: 0.30689 shift mean: 0.001 shift max: 0.020 25 r_work: 0.30668 shift mean: 0.001 shift max: 0.016 26 r_work: 0.30650 shift mean: 0.000 shift max: 0.014 27 r_work: 0.30626 shift mean: 0.001 shift max: 0.018 28 r_work: 0.30600 shift mean: 0.001 shift max: 0.019 29 r_work: 0.30570 shift mean: 0.001 shift max: 0.022 30 r_work: 0.30521 shift mean: 0.001 shift max: 0.035 31 r_work: 0.30482 shift mean: 0.001 shift max: 0.028 32 r_work: 0.30467 shift mean: 0.000 shift max: 0.010 33 r_work: 0.30445 shift mean: 0.001 shift max: 0.015 34 r_work: 0.30416 shift mean: 0.001 shift max: 0.019 35 r_work: 0.30385 shift mean: 0.001 shift max: 0.021 36 r_work: 0.30328 shift mean: 0.002 shift max: 0.038 37 r_work: 0.30309 shift mean: 0.001 shift max: 0.013 38 r_work: 0.30302 shift mean: 0.000 shift max: 0.004 39 r_work: 0.30289 shift mean: 0.000 shift max: 0.008 40 r_work: 0.30265 shift mean: 0.001 shift max: 0.015 41 r_work: 0.30239 shift mean: 0.001 shift max: 0.016 42 r_work: 0.30210 shift mean: 0.001 shift max: 0.020 43 r_work: 0.30180 shift mean: 0.001 shift max: 0.021 44 r_work: 0.30154 shift mean: 0.001 shift max: 0.019 45 r_work: 0.30131 shift mean: 0.001 shift max: 0.016 46 r_work: 0.30111 shift mean: 0.001 shift max: 0.014 47 r_work: 0.30091 shift mean: 0.001 shift max: 0.016 48 r_work: 0.30069 shift mean: 0.001 shift max: 0.015 49 r_work: 0.30041 shift mean: 0.001 shift max: 0.021 50 r_work: 0.30004 shift mean: 0.002 shift max: 0.030 51 r_work: 0.29991 shift mean: 0.001 shift max: 0.011 52 r_work: 0.29972 shift mean: 0.001 shift max: 0.015 53 r_work: 0.29956 shift mean: 0.001 shift max: 0.013 54 r_work: 0.29942 shift mean: 0.001 shift max: 0.011 55 r_work: 0.29930 shift mean: 0.001 shift max: 0.010 56 r_work: 0.29922 shift mean: 0.000 shift max: 0.007 57 r_work: 0.29914 shift mean: 0.000 shift max: 0.007 58 r_work: 0.29904 shift mean: 0.000 shift max: 0.007 59 r_work: 0.29895 shift mean: 0.000 shift max: 0.008 60 r_work: 0.29882 shift mean: 0.001 shift max: 0.011 61 r_work: 0.29856 shift mean: 0.001 shift max: 0.024 62 r_work: 0.29843 shift mean: 0.001 shift max: 0.009 63 r_work: 0.29834 shift mean: 0.000 shift max: 0.006 64 r_work: 0.29827 shift mean: 0.000 shift max: 0.006 65 r_work: 0.29819 shift mean: 0.000 shift max: 0.006 66 r_work: 0.29811 shift mean: 0.000 shift max: 0.006 67 r_work: 0.29807 shift mean: 0.000 shift max: 0.005 68 r_work: 0.29802 shift mean: 0.000 shift max: 0.005 69 r_work: 0.29796 shift mean: 0.000 shift max: 0.005 70 r_work: 0.29790 shift mean: 0.000 shift max: 0.006 71 r_work: 0.29782 shift mean: 0.000 shift max: 0.006 72 r_work: 0.29773 shift mean: 0.000 shift max: 0.009 73 r_work: 0.29753 shift mean: 0.001 shift max: 0.019 74 r_work: 0.29744 shift mean: 0.000 shift max: 0.008 75 r_work: 0.29730 shift mean: 0.001 shift max: 0.014 76 r_work: 0.29718 shift mean: 0.001 shift max: 0.012 77 r_work: 0.29705 shift mean: 0.001 shift max: 0.013 78 r_work: 0.29692 shift mean: 0.001 shift max: 0.014 79 r_work: 0.29677 shift mean: 0.001 shift max: 0.016 80 r_work: 0.29655 shift mean: 0.001 shift max: 0.025 81 r_work: 0.29615 shift mean: 0.002 shift max: 0.043 82 r_work: 0.29585 shift mean: 0.002 shift max: 0.037 83 r_work: 0.29582 shift mean: 0.000 shift max: 0.004 84 r_work: 0.29580 shift mean: 0.000 shift max: 0.006 85 r_work: 0.29576 shift mean: 0.000 shift max: 0.011 86 r_work: 0.29574 shift mean: 0.000 shift max: 0.011 87 r_work: 0.29570 shift mean: 0.000 shift max: 0.010 88 r_work: 0.29563 shift mean: 0.001 shift max: 0.015 89 r_work: 0.29560 shift mean: 0.000 shift max: 0.008 90 r_work: 0.29557 shift mean: 0.000 shift max: 0.008 91 r_work: 0.29552 shift mean: 0.000 shift max: 0.011 92 r_work: 0.29544 shift mean: 0.001 shift max: 0.017 93 r_work: 0.29539 shift mean: 0.000 shift max: 0.013 94 r_work: 0.29535 shift mean: 0.000 shift max: 0.012 95 r_work: 0.29531 shift mean: 0.000 shift max: 0.009 96 r_work: 0.29527 shift mean: 0.000 shift max: 0.009 97 r_work: 0.29521 shift mean: 0.001 shift max: 0.018 98 r_work: 0.29518 shift mean: 0.000 shift max: 0.008 99 r_work: 0.29513 shift mean: 0.001 shift max: 0.013 100 r_work: 0.29507 shift mean: 0.001 shift max: 0.015 101 r_work: 0.29496 shift mean: 0.001 shift max: 0.029 102 0: Rw: 0.2950 Rf: 0.3356 Rf-Rw: 0.0406 bond: 0.011 angle: 1.68 clash: 0.8 rota: 4.27 rama: f: 91.24 o: 1.28 Z: -2.88 cb: 1.34 shift start/prev: 0.074 0.050 rws(prev): 1.000 rws: 1.000 n_fev: 102 0: Rw: 0.2950 Rf: 0.3356 Rf-Rw: 0.0406 bond: 0.011 angle: 1.68 clash: 0.8 rota: 4.27 rama: f: 91.24 o: 1.28 Z: -2.88 cb: 1.34 shift start/prev: 0.074 0.050 rws(prev): 1.000 rws: 1.500 n_fev: 102 (NEXT) r_work: 0.31043 shift mean: 0.000 shift max: 0.000 1 r_work: 0.30981 shift mean: 0.002 shift max: 0.200 2 r_work: 0.30981 shift mean: 0.000 shift max: 0.000 3 r_work: 0.30983 shift mean: 0.000 shift max: 0.017 4 r_work: 0.30984 shift mean: 0.000 shift max: 0.021 5 r_work: 0.30986 shift mean: 0.000 shift max: 0.010 6 r_work: 0.30985 shift mean: 0.000 shift max: 0.007 7 r_work: 0.30984 shift mean: 0.000 shift max: 0.008 8 r_work: 0.30983 shift mean: 0.000 shift max: 0.009 9 r_work: 0.30979 shift mean: 0.000 shift max: 0.011 10 r_work: 0.30974 shift mean: 0.000 shift max: 0.010 11 r_work: 0.30973 shift mean: 0.000 shift max: 0.004 12 r_work: 0.30970 shift mean: 0.000 shift max: 0.008 13 r_work: 0.30966 shift mean: 0.000 shift max: 0.008 14 r_work: 0.30962 shift mean: 0.000 shift max: 0.008 15 r_work: 0.30954 shift mean: 0.000 shift max: 0.013 16 r_work: 0.30928 shift mean: 0.001 shift max: 0.039 17 r_work: 0.30915 shift mean: 0.000 shift max: 0.021 18 r_work: 0.30892 shift mean: 0.001 shift max: 0.036 19 r_work: 0.30875 shift mean: 0.000 shift max: 0.022 20 r_work: 0.30865 shift mean: 0.000 shift max: 0.015 21 r_work: 0.30854 shift mean: 0.000 shift max: 0.013 22 r_work: 0.30841 shift mean: 0.000 shift max: 0.014 23 r_work: 0.30822 shift mean: 0.001 shift max: 0.030 24 r_work: 0.30811 shift mean: 0.000 shift max: 0.012 25 r_work: 0.30799 shift mean: 0.000 shift max: 0.013 26 r_work: 0.30781 shift mean: 0.001 shift max: 0.021 27 r_work: 0.30764 shift mean: 0.001 shift max: 0.017 28 r_work: 0.30749 shift mean: 0.000 shift max: 0.015 29 r_work: 0.30725 shift mean: 0.001 shift max: 0.025 30 r_work: 0.30699 shift mean: 0.001 shift max: 0.026 31 r_work: 0.30662 shift mean: 0.001 shift max: 0.035 32 r_work: 0.30643 shift mean: 0.001 shift max: 0.018 33 r_work: 0.30623 shift mean: 0.001 shift max: 0.020 34 r_work: 0.30615 shift mean: 0.000 shift max: 0.009 35 r_work: 0.30600 shift mean: 0.001 shift max: 0.014 36 r_work: 0.30588 shift mean: 0.001 shift max: 0.012 37 r_work: 0.30575 shift mean: 0.001 shift max: 0.012 38 r_work: 0.30562 shift mean: 0.001 shift max: 0.013 39 r_work: 0.30547 shift mean: 0.001 shift max: 0.014 40 r_work: 0.30529 shift mean: 0.001 shift max: 0.016 41 r_work: 0.30499 shift mean: 0.001 shift max: 0.025 42 r_work: 0.30491 shift mean: 0.000 shift max: 0.008 43 r_work: 0.30491 shift mean: 0.000 shift max: 0.000 44 r_work: 0.30452 shift mean: 0.002 shift max: 0.033 45 r_work: 0.30453 shift mean: 0.000 shift max: 0.002 46 r_work: 0.30451 shift mean: 0.000 shift max: 0.003 47 r_work: 0.30448 shift mean: 0.000 shift max: 0.004 48 r_work: 0.30446 shift mean: 0.000 shift max: 0.005 49 r_work: 0.30443 shift mean: 0.000 shift max: 0.005 50 r_work: 0.30440 shift mean: 0.000 shift max: 0.006 51 r_work: 0.30437 shift mean: 0.000 shift max: 0.007 52 r_work: 0.30434 shift mean: 0.000 shift max: 0.013 53 r_work: 0.30431 shift mean: 0.000 shift max: 0.008 54 r_work: 0.30429 shift mean: 0.000 shift max: 0.007 55 r_work: 0.30427 shift mean: 0.000 shift max: 0.005 56 r_work: 0.30425 shift mean: 0.000 shift max: 0.005 57 r_work: 0.30422 shift mean: 0.000 shift max: 0.006 58 r_work: 0.30420 shift mean: 0.000 shift max: 0.006 59 r_work: 0.30415 shift mean: 0.000 shift max: 0.008 60 r_work: 0.30413 shift mean: 0.000 shift max: 0.006 61 r_work: 0.30410 shift mean: 0.000 shift max: 0.007 62 r_work: 0.30405 shift mean: 0.000 shift max: 0.009 63 r_work: 0.30400 shift mean: 0.000 shift max: 0.010 64 r_work: 0.30394 shift mean: 0.000 shift max: 0.010 65 r_work: 0.30388 shift mean: 0.000 shift max: 0.011 66 r_work: 0.30378 shift mean: 0.001 shift max: 0.016 67 r_work: 0.30370 shift mean: 0.001 shift max: 0.015 68 r_work: 0.30363 shift mean: 0.000 shift max: 0.011 69 r_work: 0.30353 shift mean: 0.001 shift max: 0.017 70 r_work: 0.30343 shift mean: 0.001 shift max: 0.014 71 r_work: 0.30332 shift mean: 0.001 shift max: 0.017 72 r_work: 0.30320 shift mean: 0.001 shift max: 0.017 73 r_work: 0.30311 shift mean: 0.001 shift max: 0.013 74 r_work: 0.30299 shift mean: 0.001 shift max: 0.014 75 r_work: 0.30290 shift mean: 0.000 shift max: 0.010 76 r_work: 0.30273 shift mean: 0.001 shift max: 0.016 77 r_work: 0.30263 shift mean: 0.001 shift max: 0.011 78 r_work: 0.30251 shift mean: 0.001 shift max: 0.013 79 r_work: 0.30234 shift mean: 0.001 shift max: 0.014 80 r_work: 0.30222 shift mean: 0.001 shift max: 0.011 81 r_work: 0.30211 shift mean: 0.001 shift max: 0.009 82 r_work: 0.30203 shift mean: 0.000 shift max: 0.007 83 r_work: 0.30194 shift mean: 0.001 shift max: 0.009 84 r_work: 0.30181 shift mean: 0.001 shift max: 0.011 85 r_work: 0.30168 shift mean: 0.001 shift max: 0.012 86 r_work: 0.30153 shift mean: 0.001 shift max: 0.014 87 r_work: 0.30142 shift mean: 0.001 shift max: 0.012 88 r_work: 0.30127 shift mean: 0.001 shift max: 0.014 89 r_work: 0.30106 shift mean: 0.001 shift max: 0.020 90 r_work: 0.30086 shift mean: 0.001 shift max: 0.018 91 r_work: 0.30069 shift mean: 0.001 shift max: 0.017 92 r_work: 0.30049 shift mean: 0.001 shift max: 0.019 93 r_work: 0.30032 shift mean: 0.001 shift max: 0.016 94 r_work: 0.30021 shift mean: 0.001 shift max: 0.012 95 r_work: 0.30002 shift mean: 0.001 shift max: 0.017 96 r_work: 0.29989 shift mean: 0.001 shift max: 0.013 97 r_work: 0.29970 shift mean: 0.001 shift max: 0.019 98 r_work: 0.29960 shift mean: 0.001 shift max: 0.010 99 r_work: 0.29946 shift mean: 0.001 shift max: 0.013 100 r_work: 0.29933 shift mean: 0.001 shift max: 0.014 101 r_work: 0.29920 shift mean: 0.001 shift max: 0.013 102 r_work: 0.29907 shift mean: 0.001 shift max: 0.013 103 1: Rw: 0.2991 Rf: 0.3364 Rf-Rw: 0.0373 bond: 0.012 angle: 1.64 clash: 0.8 rota: 4.27 rama: f: 91.24 o: 1.28 Z: -2.90 cb: 1.34 shift start/prev: 0.068 0.012 rws(prev): 1.500 rws: 1.500 n_fev: 103 1: Rw: 0.2991 Rf: 0.3364 Rf-Rw: 0.0373 bond: 0.012 angle: 1.64 clash: 0.8 rota: 4.27 rama: f: 91.24 o: 1.28 Z: -2.90 cb: 1.34 shift start/prev: 0.068 0.012 rws(prev): 1.500 rws: 2.250 n_fev: 103 (NEXT) r_work: 0.31043 shift mean: 0.000 shift max: 0.000 1 r_work: 0.31000 shift mean: 0.001 shift max: 0.200 2 r_work: 0.31000 shift mean: 0.000 shift max: 0.000 3 r_work: 0.31002 shift mean: 0.000 shift max: 0.017 4 r_work: 0.31003 shift mean: 0.000 shift max: 0.021 5 r_work: 0.31004 shift mean: 0.000 shift max: 0.010 6 r_work: 0.31003 shift mean: 0.000 shift max: 0.007 7 r_work: 0.31002 shift mean: 0.000 shift max: 0.008 8 r_work: 0.31001 shift mean: 0.000 shift max: 0.009 9 r_work: 0.30998 shift mean: 0.000 shift max: 0.011 10 r_work: 0.30995 shift mean: 0.000 shift max: 0.010 11 r_work: 0.30994 shift mean: 0.000 shift max: 0.003 12 r_work: 0.30992 shift mean: 0.000 shift max: 0.008 13 r_work: 0.30989 shift mean: 0.000 shift max: 0.008 14 r_work: 0.30986 shift mean: 0.000 shift max: 0.008 15 r_work: 0.30980 shift mean: 0.000 shift max: 0.012 16 r_work: 0.30965 shift mean: 0.001 shift max: 0.035 17 r_work: 0.30955 shift mean: 0.000 shift max: 0.019 18 r_work: 0.30931 shift mean: 0.001 shift max: 0.055 19 r_work: 0.30929 shift mean: 0.000 shift max: 0.004 20 r_work: 0.30929 shift mean: 0.000 shift max: 0.000 21 r_work: 0.30922 shift mean: 0.000 shift max: 0.015 22 r_work: 0.30918 shift mean: 0.000 shift max: 0.008 23 r_work: 0.30911 shift mean: 0.000 shift max: 0.011 24 r_work: 0.30902 shift mean: 0.000 shift max: 0.014 25 r_work: 0.30893 shift mean: 0.000 shift max: 0.014 26 r_work: 0.30886 shift mean: 0.000 shift max: 0.011 27 r_work: 0.30883 shift mean: 0.000 shift max: 0.006 28 r_work: 0.30877 shift mean: 0.000 shift max: 0.008 29 r_work: 0.30870 shift mean: 0.000 shift max: 0.012 30 r_work: 0.30859 shift mean: 0.000 shift max: 0.014 31 r_work: 0.30848 shift mean: 0.001 shift max: 0.018 32 r_work: 0.30826 shift mean: 0.001 shift max: 0.034 33 r_work: 0.30819 shift mean: 0.000 shift max: 0.010 34 r_work: 0.30799 shift mean: 0.001 shift max: 0.028 35 r_work: 0.30792 shift mean: 0.000 shift max: 0.011 36 r_work: 0.30786 shift mean: 0.000 shift max: 0.009 37 r_work: 0.30772 shift mean: 0.001 shift max: 0.021 38 r_work: 0.30772 shift mean: 0.000 shift max: 0.000 39 r_work: 0.30642 shift mean: 0.007 shift max: 0.200 40 r_work: 0.30642 shift mean: 0.000 shift max: 0.000 41 r_work: 0.30660 shift mean: 0.001 shift max: 0.031 42 r_work: 0.30660 shift mean: 0.000 shift max: 0.000 43 r_work: 0.30616 shift mean: 0.002 shift max: 0.073 44 r_work: 0.30616 shift mean: 0.000 shift max: 0.000 45 r_work: 0.30735 shift mean: 0.006 shift max: 0.200 46 r_work: 0.30747 shift mean: 0.001 shift max: 0.045 47 r_work: 0.30747 shift mean: 0.000 shift max: 0.002 48 r_work: 0.30747 shift mean: 0.000 shift max: 0.000 49 r_work: 0.30754 shift mean: 0.000 shift max: 0.091 50 r_work: 0.30754 shift mean: 0.000 shift max: 0.006 51 r_work: 0.30754 shift mean: 0.000 shift max: 0.000 52 r_work: 0.30750 shift mean: 0.000 shift max: 0.034 53 r_work: 0.30750 shift mean: 0.000 shift max: 0.000 54 r_work: 0.30715 shift mean: 0.002 shift max: 0.200 55 r_work: 0.30715 shift mean: 0.000 shift max: 0.011 56 r_work: 0.30715 shift mean: 0.000 shift max: 0.000 57 r_work: 0.30713 shift mean: 0.001 shift max: 0.200 58 r_work: 0.30713 shift mean: 0.000 shift max: 0.031 59 r_work: 0.30712 shift mean: 0.000 shift max: 0.019 60 r_work: 0.30712 shift mean: 0.000 shift max: 0.000 61 r_work: 0.30710 shift mean: 0.000 shift max: 0.071 62 r_work: 0.30707 shift mean: 0.000 shift max: 0.096 63 r_work: 0.30704 shift mean: 0.000 shift max: 0.079 64 r_work: 0.30701 shift mean: 0.000 shift max: 0.044 65 r_work: 0.30699 shift mean: 0.000 shift max: 0.028 66 r_work: 0.30695 shift mean: 0.000 shift max: 0.030 67 r_work: 0.30692 shift mean: 0.000 shift max: 0.030 68 r_work: 0.30689 shift mean: 0.000 shift max: 0.023 69 r_work: 0.30684 shift mean: 0.000 shift max: 0.024 70 r_work: 0.30677 shift mean: 0.000 shift max: 0.028 71 r_work: 0.30671 shift mean: 0.000 shift max: 0.027 72 r_work: 0.30664 shift mean: 0.001 shift max: 0.030 73 r_work: 0.30654 shift mean: 0.001 shift max: 0.029 74 r_work: 0.30643 shift mean: 0.001 shift max: 0.037 75 r_work: 0.30625 shift mean: 0.001 shift max: 0.055 76 r_work: 0.30594 shift mean: 0.002 shift max: 0.092 77 r_work: 0.30547 shift mean: 0.003 shift max: 0.148 78 r_work: 0.30536 shift mean: 0.001 shift max: 0.033 79 r_work: 0.30530 shift mean: 0.000 shift max: 0.017 80 r_work: 0.30517 shift mean: 0.001 shift max: 0.034 81 r_work: 0.30500 shift mean: 0.001 shift max: 0.047 82 r_work: 0.30485 shift mean: 0.001 shift max: 0.039 83 r_work: 0.30463 shift mean: 0.001 shift max: 0.056 84 r_work: 0.30439 shift mean: 0.001 shift max: 0.058 85 r_work: 0.30417 shift mean: 0.001 shift max: 0.060 86 r_work: 0.30392 shift mean: 0.002 shift max: 0.068 87 r_work: 0.30374 shift mean: 0.001 shift max: 0.053 88 r_work: 0.30343 shift mean: 0.002 shift max: 0.080 89 r_work: 0.30320 shift mean: 0.001 shift max: 0.059 90 r_work: 0.30296 shift mean: 0.002 shift max: 0.067 91 r_work: 0.30263 shift mean: 0.003 shift max: 0.098 92 r_work: 0.30237 shift mean: 0.002 shift max: 0.073 93 r_work: 0.30205 shift mean: 0.002 shift max: 0.089 94 r_work: 0.30183 shift mean: 0.002 shift max: 0.065 95 r_work: 0.30161 shift mean: 0.002 shift max: 0.064 96 r_work: 0.30137 shift mean: 0.002 shift max: 0.076 97 r_work: 0.30118 shift mean: 0.002 shift max: 0.066 98 r_work: 0.30095 shift mean: 0.002 shift max: 0.075 99 r_work: 0.30077 shift mean: 0.002 shift max: 0.057 100 r_work: 0.30058 shift mean: 0.002 shift max: 0.064 101 r_work: 0.30043 shift mean: 0.002 shift max: 0.055 102 r_work: 0.30027 shift mean: 0.002 shift max: 0.058 103 r_work: 0.30012 shift mean: 0.002 shift max: 0.059 104 r_work: 0.29993 shift mean: 0.002 shift max: 0.070 105 r_work: 0.29977 shift mean: 0.002 shift max: 0.069 106 r_work: 0.29957 shift mean: 0.003 shift max: 0.072 107 r_work: 0.29941 shift mean: 0.002 shift max: 0.064 108 r_work: 0.29931 shift mean: 0.002 shift max: 0.046 109 r_work: 0.29920 shift mean: 0.002 shift max: 0.048 110 r_work: 0.29909 shift mean: 0.002 shift max: 0.049 111 r_work: 0.29902 shift mean: 0.002 shift max: 0.036 112 2: Rw: 0.2990 Rf: 0.3377 Rf-Rw: 0.0386 bond: 0.009 angle: 1.61 clash: 0.8 rota: 4.27 rama: f: 91.42 o: 1.28 Z: -3.00 cb: 1.34 shift start/prev: 0.099 0.037 rws(prev): 2.250 rws: 2.250 n_fev: 112 2: Rw: 0.2990 Rf: 0.3377 Rf-Rw: 0.0386 bond: 0.009 angle: 1.61 clash: 0.8 rota: 4.27 rama: f: 91.42 o: 1.28 Z: -3.00 cb: 1.34 shift start/prev: 0.099 0.037 rws(prev): 2.250 rws: 1.500 n_fev: 112 (NEXT) Flip happened. Stopping weight search. Best Rfree from above: 0.3377 Best restraints scale: 2.25 Best Rwork, Rfree (at refinement start): 0.2987 0.3366 At refinement start Rw: 0.2987 Rf: 0.3366 Rf-Rw: 0.0379 bond: 0.009 angle: 1.61 clash: 0.8 rota: 4.27 rama: f: 91.42 o: 1.28 Z: -3.00 cb: 1.34 shift start/prev: 0.099 0.000 Refinement: r_work: 0.29868 shift mean: 0.000 shift max: 0.000 1 r_work: 0.29863 shift mean: 0.001 shift max: 0.200 2 r_work: 0.29863 shift mean: 0.000 shift max: 0.000 3 r_work: 0.29864 shift mean: 0.000 shift max: 0.036 4 r_work: 0.29865 shift mean: 0.000 shift max: 0.064 5 r_work: 0.29866 shift mean: 0.000 shift max: 0.030 6 r_work: 0.29866 shift mean: 0.000 shift max: 0.018 7 r_work: 0.29866 shift mean: 0.000 shift max: 0.010 8 r_work: 0.29866 shift mean: 0.000 shift max: 0.007 9 r_work: 0.29867 shift mean: 0.000 shift max: 0.005 10 r_work: 0.29867 shift mean: 0.000 shift max: 0.004 11 r_work: 0.29867 shift mean: 0.000 shift max: 0.004 12 r_work: 0.29866 shift mean: 0.000 shift max: 0.003 13 r_work: 0.29867 shift mean: 0.000 shift max: 0.003 14 r_work: 0.29867 shift mean: 0.000 shift max: 0.003 15 r_work: 0.29866 shift mean: 0.000 shift max: 0.002 16 r_work: 0.29867 shift mean: 0.000 shift max: 0.002 17 r_work: 0.29868 shift mean: 0.000 shift max: 0.003 18 r_work: 0.29868 shift mean: 0.000 shift max: 0.004 19 r_work: 0.29868 shift mean: 0.000 shift max: 0.007 20 r_work: 0.29868 shift mean: 0.000 shift max: 0.010 21 r_work: 0.29869 shift mean: 0.001 shift max: 0.016 22 r_work: 0.29870 shift mean: 0.001 shift max: 0.025 23 r_work: 0.29873 shift mean: 0.002 shift max: 0.045 24 r_work: 0.29874 shift mean: 0.001 shift max: 0.020 25 r_work: 0.29875 shift mean: 0.001 shift max: 0.019 26 r_work: 0.29878 shift mean: 0.001 shift max: 0.023 27 r_work: 0.29879 shift mean: 0.001 shift max: 0.018 28 r_work: 0.29880 shift mean: 0.001 shift max: 0.020 29 r_work: 0.29883 shift mean: 0.001 shift max: 0.025 30 r_work: 0.29885 shift mean: 0.001 shift max: 0.021 31 r_work: 0.29887 shift mean: 0.001 shift max: 0.025 32 r_work: 0.29892 shift mean: 0.001 shift max: 0.028 33 r_work: 0.29893 shift mean: 0.001 shift max: 0.025 34 r_work: 0.29896 shift mean: 0.001 shift max: 0.022 35 r_work: 0.29899 shift mean: 0.001 shift max: 0.016 36 r_work: 0.29903 shift mean: 0.001 shift max: 0.018 37 r_work: 0.29904 shift mean: 0.001 shift max: 0.016 38 r_work: 0.29905 shift mean: 0.001 shift max: 0.020 39 r_work: 0.29906 shift mean: 0.001 shift max: 0.016 40 r_work: 0.29908 shift mean: 0.001 shift max: 0.019 41 r_work: 0.29910 shift mean: 0.001 shift max: 0.018 42 r_work: 0.29911 shift mean: 0.001 shift max: 0.016 43 r_work: 0.29912 shift mean: 0.001 shift max: 0.023 44 r_work: 0.29911 shift mean: 0.001 shift max: 0.018 45 r_work: 0.29911 shift mean: 0.002 shift max: 0.032 46 r_work: 0.29909 shift mean: 0.001 shift max: 0.026 47 r_work: 0.29909 shift mean: 0.002 shift max: 0.039 48 r_work: 0.29908 shift mean: 0.002 shift max: 0.040 49 r_work: 0.29906 shift mean: 0.002 shift max: 0.043 50 r_work: 0.29903 shift mean: 0.002 shift max: 0.049 51 r_work: 0.29902 shift mean: 0.002 shift max: 0.032 52 0: Rw: 0.2990 Rf: 0.3381 Rf-Rw: 0.0390 bond: 0.009 angle: 1.60 clash: 0.8 rota: 3.86 rama: f: 91.97 o: 1.46 Z: -3.06 cb: 1.34 shift start/prev: 0.117 0.036 n_fev: 52 r_work: 0.29902 shift mean: 0.000 shift max: 0.000 1 r_work: 0.29895 shift mean: 0.003 shift max: 0.132 2 r_work: 0.29901 shift mean: 0.003 shift max: 0.099 3 r_work: 0.29901 shift mean: 0.000 shift max: 0.004 4 r_work: 0.29900 shift mean: 0.000 shift max: 0.003 5 r_work: 0.29900 shift mean: 0.000 shift max: 0.003 6 r_work: 0.29900 shift mean: 0.000 shift max: 0.003 7 r_work: 0.29900 shift mean: 0.000 shift max: 0.003 8 r_work: 0.29900 shift mean: 0.000 shift max: 0.003 9 r_work: 0.29899 shift mean: 0.000 shift max: 0.003 10 r_work: 0.29899 shift mean: 0.000 shift max: 0.003 11 r_work: 0.29899 shift mean: 0.000 shift max: 0.003 12 r_work: 0.29898 shift mean: 0.000 shift max: 0.003 13 r_work: 0.29898 shift mean: 0.000 shift max: 0.003 14 r_work: 0.29897 shift mean: 0.000 shift max: 0.005 15 r_work: 0.29896 shift mean: 0.000 shift max: 0.007 16 r_work: 0.29894 shift mean: 0.001 shift max: 0.011 17 r_work: 0.29892 shift mean: 0.001 shift max: 0.018 18 r_work: 0.29890 shift mean: 0.000 shift max: 0.008 19 r_work: 0.29889 shift mean: 0.000 shift max: 0.008 20 r_work: 0.29887 shift mean: 0.001 shift max: 0.011 21 r_work: 0.29886 shift mean: 0.000 shift max: 0.009 22 r_work: 0.29884 shift mean: 0.001 shift max: 0.010 23 r_work: 0.29880 shift mean: 0.001 shift max: 0.015 24 r_work: 0.29877 shift mean: 0.001 shift max: 0.012 25 r_work: 0.29874 shift mean: 0.001 shift max: 0.016 26 r_work: 0.29868 shift mean: 0.001 shift max: 0.019 27 r_work: 0.29863 shift mean: 0.001 shift max: 0.021 28 r_work: 0.29859 shift mean: 0.001 shift max: 0.020 29 r_work: 0.29852 shift mean: 0.002 shift max: 0.025 30 r_work: 0.29846 shift mean: 0.001 shift max: 0.021 31 r_work: 0.29840 shift mean: 0.001 shift max: 0.023 32 r_work: 0.29833 shift mean: 0.002 shift max: 0.028 33 r_work: 0.29829 shift mean: 0.001 shift max: 0.024 34 r_work: 0.29821 shift mean: 0.002 shift max: 0.028 35 r_work: 0.29817 shift mean: 0.002 shift max: 0.026 36 r_work: 0.29811 shift mean: 0.001 shift max: 0.025 37 r_work: 0.29804 shift mean: 0.002 shift max: 0.031 38 r_work: 0.29799 shift mean: 0.001 shift max: 0.024 39 r_work: 0.29793 shift mean: 0.002 shift max: 0.033 40 r_work: 0.29787 shift mean: 0.002 shift max: 0.029 41 r_work: 0.29781 shift mean: 0.002 shift max: 0.039 42 r_work: 0.29776 shift mean: 0.002 shift max: 0.037 43 r_work: 0.29769 shift mean: 0.002 shift max: 0.037 44 r_work: 0.29764 shift mean: 0.002 shift max: 0.041 45 r_work: 0.29762 shift mean: 0.002 shift max: 0.029 46 r_work: 0.29759 shift mean: 0.002 shift max: 0.035 47 r_work: 0.29755 shift mean: 0.002 shift max: 0.031 48 r_work: 0.29752 shift mean: 0.002 shift max: 0.030 49 r_work: 0.29750 shift mean: 0.002 shift max: 0.039 50 r_work: 0.29750 shift mean: 0.001 shift max: 0.030 51 r_work: 0.29751 shift mean: 0.002 shift max: 0.038 52 1: Rw: 0.2975 Rf: 0.3381 Rf-Rw: 0.0406 bond: 0.009 angle: 1.60 clash: 0.8 rota: 3.66 rama: f: 91.61 o: 1.46 Z: -3.15 cb: 1.34 shift start/prev: 0.155 0.046 n_fev: 52 r_work: 0.29751 shift mean: 0.000 shift max: 0.000 1 r_work: 0.29764 shift mean: 0.004 shift max: 0.200 2 r_work: 0.29754 shift mean: 0.003 shift max: 0.153 3 r_work: 0.29754 shift mean: 0.000 shift max: 0.008 4 r_work: 0.29753 shift mean: 0.000 shift max: 0.008 5 r_work: 0.29753 shift mean: 0.000 shift max: 0.006 6 r_work: 0.29753 shift mean: 0.000 shift max: 0.005 7 r_work: 0.29753 shift mean: 0.000 shift max: 0.004 8 r_work: 0.29753 shift mean: 0.000 shift max: 0.003 9 r_work: 0.29753 shift mean: 0.000 shift max: 0.002 10 r_work: 0.29753 shift mean: 0.000 shift max: 0.002 11 r_work: 0.29753 shift mean: 0.000 shift max: 0.002 12 r_work: 0.29754 shift mean: 0.000 shift max: 0.002 13 r_work: 0.29754 shift mean: 0.000 shift max: 0.002 14 r_work: 0.29755 shift mean: 0.000 shift max: 0.002 15 r_work: 0.29755 shift mean: 0.000 shift max: 0.003 16 r_work: 0.29756 shift mean: 0.000 shift max: 0.004 17 r_work: 0.29757 shift mean: 0.000 shift max: 0.006 18 r_work: 0.29759 shift mean: 0.000 shift max: 0.009 19 r_work: 0.29762 shift mean: 0.000 shift max: 0.013 20 r_work: 0.29766 shift mean: 0.001 shift max: 0.019 21 r_work: 0.29768 shift mean: 0.000 shift max: 0.014 22 r_work: 0.29771 shift mean: 0.000 shift max: 0.012 23 r_work: 0.29774 shift mean: 0.001 shift max: 0.015 24 r_work: 0.29775 shift mean: 0.000 shift max: 0.008 25 r_work: 0.29777 shift mean: 0.000 shift max: 0.009 26 r_work: 0.29780 shift mean: 0.001 shift max: 0.013 27 r_work: 0.29781 shift mean: 0.000 shift max: 0.008 28 r_work: 0.29784 shift mean: 0.001 shift max: 0.012 29 r_work: 0.29785 shift mean: 0.001 shift max: 0.016 30 r_work: 0.29788 shift mean: 0.001 shift max: 0.017 31 r_work: 0.29790 shift mean: 0.001 shift max: 0.020 32 r_work: 0.29794 shift mean: 0.001 shift max: 0.017 33 r_work: 0.29797 shift mean: 0.001 shift max: 0.018 34 r_work: 0.29800 shift mean: 0.001 shift max: 0.016 35 r_work: 0.29802 shift mean: 0.001 shift max: 0.016 36 r_work: 0.29805 shift mean: 0.001 shift max: 0.015 37 r_work: 0.29806 shift mean: 0.001 shift max: 0.013 38 r_work: 0.29808 shift mean: 0.001 shift max: 0.015 39 r_work: 0.29809 shift mean: 0.001 shift max: 0.012 40 r_work: 0.29811 shift mean: 0.001 shift max: 0.015 41 r_work: 0.29812 shift mean: 0.001 shift max: 0.014 42 r_work: 0.29812 shift mean: 0.001 shift max: 0.015 43 r_work: 0.29813 shift mean: 0.001 shift max: 0.014 44 r_work: 0.29814 shift mean: 0.001 shift max: 0.014 45 r_work: 0.29817 shift mean: 0.001 shift max: 0.014 46 r_work: 0.29818 shift mean: 0.001 shift max: 0.012 47 r_work: 0.29819 shift mean: 0.001 shift max: 0.013 48 r_work: 0.29819 shift mean: 0.001 shift max: 0.013 49 r_work: 0.29820 shift mean: 0.001 shift max: 0.011 50 r_work: 0.29822 shift mean: 0.001 shift max: 0.011 51 r_work: 0.29824 shift mean: 0.001 shift max: 0.011 52 2: Rw: 0.2982 Rf: 0.3393 Rf-Rw: 0.0411 bond: 0.009 angle: 1.60 clash: 0.8 rota: 3.66 rama: f: 91.97 o: 1.46 Z: -3.08 cb: 1.34 shift start/prev: 0.170 0.025 n_fev: 52 r_work: 0.29824 shift mean: 0.000 shift max: 0.000 1 r_work: 0.29828 shift mean: 0.003 shift max: 0.103 2 r_work: 0.29824 shift mean: 0.002 shift max: 0.087 3 r_work: 0.29824 shift mean: 0.000 shift max: 0.003 4 r_work: 0.29823 shift mean: 0.000 shift max: 0.002 5 r_work: 0.29823 shift mean: 0.000 shift max: 0.002 6 r_work: 0.29823 shift mean: 0.000 shift max: 0.002 7 r_work: 0.29823 shift mean: 0.000 shift max: 0.001 8 r_work: 0.29823 shift mean: 0.000 shift max: 0.001 9 r_work: 0.29823 shift mean: 0.000 shift max: 0.001 10 r_work: 0.29823 shift mean: 0.000 shift max: 0.001 11 r_work: 0.29824 shift mean: 0.000 shift max: 0.001 12 r_work: 0.29824 shift mean: 0.000 shift max: 0.002 13 r_work: 0.29824 shift mean: 0.000 shift max: 0.002 14 r_work: 0.29824 shift mean: 0.000 shift max: 0.003 15 r_work: 0.29824 shift mean: 0.000 shift max: 0.005 16 r_work: 0.29824 shift mean: 0.000 shift max: 0.008 17 r_work: 0.29823 shift mean: 0.000 shift max: 0.012 18 r_work: 0.29824 shift mean: 0.001 shift max: 0.022 19 r_work: 0.29824 shift mean: 0.000 shift max: 0.008 20 r_work: 0.29824 shift mean: 0.000 shift max: 0.007 21 r_work: 0.29824 shift mean: 0.000 shift max: 0.006 22 r_work: 0.29823 shift mean: 0.000 shift max: 0.006 23 r_work: 0.29823 shift mean: 0.000 shift max: 0.006 24 r_work: 0.29823 shift mean: 0.000 shift max: 0.005 25 r_work: 0.29823 shift mean: 0.000 shift max: 0.006 26 r_work: 0.29823 shift mean: 0.000 shift max: 0.007 27 r_work: 0.29822 shift mean: 0.000 shift max: 0.008 28 r_work: 0.29821 shift mean: 0.001 shift max: 0.011 29 r_work: 0.29820 shift mean: 0.001 shift max: 0.012 30 r_work: 0.29820 shift mean: 0.001 shift max: 0.015 31 r_work: 0.29819 shift mean: 0.001 shift max: 0.013 32 r_work: 0.29816 shift mean: 0.001 shift max: 0.016 33 r_work: 0.29816 shift mean: 0.001 shift max: 0.017 34 r_work: 0.29813 shift mean: 0.001 shift max: 0.022 35 r_work: 0.29811 shift mean: 0.001 shift max: 0.018 36 r_work: 0.29809 shift mean: 0.001 shift max: 0.019 37 r_work: 0.29806 shift mean: 0.002 shift max: 0.021 38 r_work: 0.29804 shift mean: 0.001 shift max: 0.016 39 r_work: 0.29805 shift mean: 0.002 shift max: 0.018 40 r_work: 0.29804 shift mean: 0.001 shift max: 0.013 41 r_work: 0.29801 shift mean: 0.001 shift max: 0.014 42 r_work: 0.29800 shift mean: 0.001 shift max: 0.014 43 r_work: 0.29800 shift mean: 0.001 shift max: 0.013 44 r_work: 0.29798 shift mean: 0.001 shift max: 0.015 45 r_work: 0.29797 shift mean: 0.001 shift max: 0.014 46 r_work: 0.29798 shift mean: 0.001 shift max: 0.015 47 r_work: 0.29797 shift mean: 0.001 shift max: 0.016 48 r_work: 0.29797 shift mean: 0.001 shift max: 0.018 49 r_work: 0.29797 shift mean: 0.001 shift max: 0.020 50 r_work: 0.29798 shift mean: 0.002 shift max: 0.023 51 r_work: 0.29801 shift mean: 0.002 shift max: 0.024 52 3: Rw: 0.2980 Rf: 0.3392 Rf-Rw: 0.0412 bond: 0.009 angle: 1.60 clash: 0.8 rota: 3.66 rama: f: 91.97 o: 1.46 Z: -3.10 cb: 1.34 shift start/prev: 0.194 0.031 n_fev: 52 r_work: 0.29801 shift mean: 0.000 shift max: 0.000 1 r_work: 0.29815 shift mean: 0.003 shift max: 0.083 2 r_work: 0.29811 shift mean: 0.001 shift max: 0.024 3 r_work: 0.29810 shift mean: 0.000 shift max: 0.007 4 r_work: 0.29809 shift mean: 0.000 shift max: 0.004 5 r_work: 0.29808 shift mean: 0.000 shift max: 0.002 6 r_work: 0.29808 shift mean: 0.000 shift max: 0.001 7 r_work: 0.29808 shift mean: 0.000 shift max: 0.002 8 r_work: 0.29809 shift mean: 0.000 shift max: 0.002 9 r_work: 0.29809 shift mean: 0.000 shift max: 0.002 10 r_work: 0.29810 shift mean: 0.000 shift max: 0.002 11 r_work: 0.29811 shift mean: 0.000 shift max: 0.002 12 r_work: 0.29811 shift mean: 0.000 shift max: 0.002 13 r_work: 0.29812 shift mean: 0.000 shift max: 0.002 14 r_work: 0.29813 shift mean: 0.000 shift max: 0.003 15 r_work: 0.29813 shift mean: 0.000 shift max: 0.003 16 r_work: 0.29814 shift mean: 0.000 shift max: 0.005 17 r_work: 0.29815 shift mean: 0.000 shift max: 0.007 18 r_work: 0.29818 shift mean: 0.000 shift max: 0.009 19 r_work: 0.29822 shift mean: 0.001 shift max: 0.014 20 r_work: 0.29824 shift mean: 0.000 shift max: 0.009 21 r_work: 0.29826 shift mean: 0.000 shift max: 0.008 22 r_work: 0.29829 shift mean: 0.001 shift max: 0.010 23 r_work: 0.29832 shift mean: 0.000 shift max: 0.009 24 r_work: 0.29835 shift mean: 0.000 shift max: 0.009 25 r_work: 0.29838 shift mean: 0.001 shift max: 0.011 26 r_work: 0.29841 shift mean: 0.001 shift max: 0.013 27 r_work: 0.29845 shift mean: 0.001 shift max: 0.016 28 r_work: 0.29848 shift mean: 0.001 shift max: 0.013 29 r_work: 0.29854 shift mean: 0.001 shift max: 0.021 30 r_work: 0.29859 shift mean: 0.001 shift max: 0.015 31 r_work: 0.29862 shift mean: 0.001 shift max: 0.019 32 r_work: 0.29867 shift mean: 0.001 shift max: 0.019 33 r_work: 0.29871 shift mean: 0.001 shift max: 0.019 34 r_work: 0.29874 shift mean: 0.001 shift max: 0.021 35 r_work: 0.29877 shift mean: 0.001 shift max: 0.015 36 r_work: 0.29881 shift mean: 0.001 shift max: 0.017 37 r_work: 0.29883 shift mean: 0.001 shift max: 0.010 38 r_work: 0.29885 shift mean: 0.001 shift max: 0.010 39 r_work: 0.29887 shift mean: 0.001 shift max: 0.010 40 r_work: 0.29888 shift mean: 0.000 shift max: 0.007 41 r_work: 0.29888 shift mean: 0.001 shift max: 0.009 42 r_work: 0.29888 shift mean: 0.000 shift max: 0.008 43 r_work: 0.29888 shift mean: 0.001 shift max: 0.008 44 r_work: 0.29890 shift mean: 0.001 shift max: 0.008 45 r_work: 0.29892 shift mean: 0.001 shift max: 0.009 46 r_work: 0.29892 shift mean: 0.001 shift max: 0.009 47 r_work: 0.29893 shift mean: 0.001 shift max: 0.010 48 r_work: 0.29895 shift mean: 0.001 shift max: 0.014 49 r_work: 0.29895 shift mean: 0.001 shift max: 0.013 50 r_work: 0.29896 shift mean: 0.002 shift max: 0.019 51 r_work: 0.29896 shift mean: 0.002 shift max: 0.018 52 4: Rw: 0.2990 Rf: 0.3396 Rf-Rw: 0.0406 bond: 0.009 angle: 1.60 clash: 0.8 rota: 3.46 rama: f: 91.97 o: 1.46 Z: -2.99 cb: 1.34 shift start/prev: 0.210 0.024 n_fev: 52 At refinement end: Rw: 0.2990 Rf: 0.3396 Rf-Rw: 0.0406 bond: 0.009 angle: 1.60 clash: 0.8 rota: 3.46 rama: f: 91.97 o: 1.46 Z: -2.99 cb: 1.34 shift start/prev: 0.210 0.024 Best Rwork, Rfree (after refinement): 0.2990 0.3396 See 1jkt_refined.pdb in pdb folder. =============================================================================== Job complete usr+sys time: 1661.08 seconds wall clock time: 22 minutes 20.98 seconds (1340.98 seconds total) /net/cci-gpu-00/raid1/scratch1/pavel/phenix/conda_base/lib/python3.8/site-packages/ase/__init__.py:21: DeprecationWarning: distutils Version classes are deprecated. Use packaging.version instead. if LooseVersion(np.__version__) < '1.9': /net/cci-gpu-00/raid1/scratch1/pavel/phenix/conda_base/lib/python3.8/site-packages/setuptools/_distutils/version.py:346: DeprecationWarning: distutils Version classes are deprecated. Use packaging.version instead. other = LooseVersion(other)