Starting qr.refine on Thu Jun 20 18:17:20 2024 by afonine =============================================================================== Processing files: ------------------------------------------------------------------------------- Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/highres/finalised//6M5H.mtz Found model, /net/cci-gpu-00/raid1/scratch1/pavel/highres/phenix/6M5H.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=0.03 max_angle_rmsd=3.0 gradient_only=True Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { miller_array { file = "/net/cci-gpu-00/raid1/scratch1/pavel/highres/finalised//6M5H.mtz" } default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/highres/finalised//6M5H.mtz" model { file = "/net/cci-gpu-00/raid1/scratch1/pavel/highres/phenix/6M5H.pdb" } default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/highres/phenix/6M5H.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_angle_rmsd = 3.0 } Starting job =============================================================================== Validate inputs: ------------------------------------------------------------------------------- Refinement start **************** ------------------------------------------------------------------------------- Extracting fmodel ***************** start: r(all,work,free)=0.2069 0.2063 0.2493 n_refl.: 121606 re-set all scales: r(all,work,free)=0.2069 0.2063 0.2493 n_refl.: 121606 remove outliers: r(all,work,free)=0.2069 0.2063 0.2493 n_refl.: 121606 bulk-solvent and scaling: r(all,work,free)=0.1383 0.1379 0.1618 n_refl.: 121606 remove outliers: r(all,work,free)=0.1383 0.1379 0.1618 n_refl.: 121606 Resolution Compl Nwork Nfree R_work kiso kani kmask 32.981-13.145 97.09 97 3 0.2495 589.323 547.651 1.028 1.001 0.410 13.092-10.331 99.02 100 1 0.1687 723.954 694.193 0.983 1.002 0.410 10.310-8.156 100.00 206 5 0.1450 761.422 729.737 1.011 1.002 0.410 8.152-6.434 100.00 428 8 0.1801 577.668 556.266 1.034 1.002 0.440 6.433-5.079 100.00 828 13 0.1828 568.438 551.392 1.010 1.002 0.440 5.076-4.007 100.00 1696 28 0.1337 798.236 783.368 1.076 1.001 0.410 4.006-3.162 99.94 3432 56 0.1409 720.872 706.691 1.132 1.001 0.190 3.161-2.495 99.91 6892 117 0.1397 450.622 443.104 1.105 1.000 0.000 2.495-1.969 99.73 13973 228 0.1206 326.101 322.536 1.146 0.998 0.000 1.969-1.554 99.30 28180 467 0.1171 167.212 166.252 1.140 0.995 0.000 1.554-1.200 97.93 63783 1065 0.1626 81.704 79.477 1.084 0.991 0.000 Approximation of k_total with k_overall*exp(-b_overall*s**2/4) k_overall=1.1372 b_overall=0.4654 ------------------------------------------------------------------------------- Starting r-factors: ******************* r_work=0.1379 r_free=0.1618 ------------------------------------------------------------------------------- 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 = 0.03 max_angle_rmsd = 3 stop_one_found_first_good_weight = True 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 GLU 5": "OE1" <-> "OE2" Residue "A GLU 95": "OE1" <-> "OE2" Residue "A GLU 196": "OE1" <-> "OE2" Residue "A GLU 265": "OE1" <-> "OE2" 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: 6708 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 5565 Number of conformers: 1 Conformer: "" Number of residues, atoms: 361, 5565 Classifications: {'peptide': 361} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PCIS': 3, 'PTRANS': 16, 'TRANS': 341} Chain: "A" Number of atoms: 1143 Number of conformers: 1 Conformer: "" Number of residues, atoms: 381, 1143 Classifications: {'water': 381} Link IDs: {None: 380} Time building chain proxies: 0.86, per 1000 atoms: 0.13 Number of scatterers: 6708 At special positions: 0 Unit cell: (130.15, 59.98, 55.1, 90, 111.309, 90) Space group: C 1 2 1 (No. 5) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 15 16.00 O 913 8.00 N 464 7.00 C 1769 6.00 H 3547 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: 2.25 Adding C-beta torsion restraints... Number of C-beta restraints generated: 672 Time building geometry restraints manager: 2.43 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.03: 3547 1.03 - 1.23: 32 1.23 - 1.43: 1126 1.43 - 1.62: 1653 1.62 - 1.82: 30 Bond restraints: 6388 Sorted by residual: bond pdb=" N LYS A 205 " pdb=" H LYS A 205 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.49e+01 bond pdb=" N ASN A 35 " pdb=" H ASN A 35 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.48e+01 bond pdb=" NE2 HIS A 257 " pdb=" HE2 HIS A 257 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.48e+01 bond pdb=" N LEU A 177 " pdb=" H LEU A 177 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.48e+01 bond pdb=" N GLU A 122 " pdb=" H GLU A 122 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.48e+01 ... (remaining 6383 not shown) Histogram of bond angle deviations from ideal: 97.63 - 104.94: 473 104.94 - 112.24: 6553 112.24 - 119.54: 1461 119.54 - 126.84: 2059 126.84 - 134.14: 39 Bond angle restraints: 10585 Sorted by residual: angle pdb=" CB ASN A 313 " pdb=" CG ASN A 313 " pdb=" ND2 ASN A 313 " ideal model delta sigma weight residual 116.40 123.13 -6.73 1.50e+00 4.44e-01 2.01e+01 angle pdb=" CA ASN A 313 " pdb=" CB ASN A 313 " pdb=" CG ASN A 313 " ideal model delta sigma weight residual 112.60 116.99 -4.39 1.00e+00 1.00e+00 1.93e+01 angle pdb=" CB ASN A 313 " pdb=" CG ASN A 313 " pdb=" OD1 ASN A 313 " ideal model delta sigma weight residual 120.80 113.77 7.03 2.00e+00 2.50e-01 1.23e+01 angle pdb=" CA TYR A 202 " pdb=" CB TYR A 202 " pdb=" CG TYR A 202 " ideal model delta sigma weight residual 113.90 107.81 6.09 1.80e+00 3.09e-01 1.14e+01 angle pdb=" CA TYR A 233 " pdb=" CB TYR A 233 " pdb=" CG TYR A 233 " ideal model delta sigma weight residual 113.90 119.90 -6.00 1.80e+00 3.09e-01 1.11e+01 ... (remaining 10580 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.20: 2492 17.20 - 34.40: 117 34.40 - 51.60: 40 51.60 - 68.80: 16 68.80 - 86.00: 4 Dihedral angle restraints: 2669 sinusoidal: 1456 harmonic: 1213 Sorted by residual: dihedral pdb=" CA TYR A 187 " pdb=" C TYR A 187 " pdb=" N LEU A 188 " pdb=" CA LEU A 188 " ideal model delta harmonic sigma weight residual 180.00 159.59 20.41 0 5.00e+00 4.00e-02 1.67e+01 dihedral pdb=" CA ILE A 266 " pdb=" C ILE A 266 " pdb=" N THR A 267 " pdb=" CA THR A 267 " ideal model delta harmonic sigma weight residual 180.00 159.98 20.02 0 5.00e+00 4.00e-02 1.60e+01 dihedral pdb=" CA MET A 28 " pdb=" C MET A 28 " pdb=" N SER A 29 " pdb=" CA SER A 29 " ideal model delta harmonic sigma weight residual 180.00 160.87 19.13 0 5.00e+00 4.00e-02 1.46e+01 ... (remaining 2666 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.063: 269 0.063 - 0.126: 118 0.126 - 0.189: 46 0.189 - 0.252: 6 0.252 - 0.315: 2 Chirality restraints: 441 Sorted by residual: chirality pdb=" CA PHE A 101 " pdb=" N PHE A 101 " pdb=" C PHE A 101 " pdb=" CB PHE A 101 " both_signs ideal model delta sigma weight residual False 2.51 2.20 0.31 2.00e-01 2.50e+01 2.48e+00 chirality pdb=" CA MET A 271 " pdb=" N MET A 271 " pdb=" C MET A 271 " pdb=" CB MET A 271 " both_signs ideal model delta sigma weight residual False 2.51 2.25 0.26 2.00e-01 2.50e+01 1.65e+00 chirality pdb=" CA VAL A 336 " pdb=" N VAL A 336 " pdb=" C VAL A 336 " pdb=" CB VAL A 336 " both_signs ideal model delta sigma weight residual False 2.44 2.66 -0.22 2.00e-01 2.50e+01 1.24e+00 ... (remaining 438 not shown) Planarity restraints: 836 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR A 233 " -0.075 2.00e-02 2.50e+03 3.31e-02 3.29e+01 pdb=" CG TYR A 233 " 0.030 2.00e-02 2.50e+03 pdb=" CD1 TYR A 233 " 0.013 2.00e-02 2.50e+03 pdb=" CD2 TYR A 233 " 0.019 2.00e-02 2.50e+03 pdb=" CE1 TYR A 233 " 0.013 2.00e-02 2.50e+03 pdb=" CE2 TYR A 233 " 0.007 2.00e-02 2.50e+03 pdb=" CZ TYR A 233 " -0.015 2.00e-02 2.50e+03 pdb=" OH TYR A 233 " -0.063 2.00e-02 2.50e+03 pdb=" HD1 TYR A 233 " 0.003 2.00e-02 2.50e+03 pdb=" HD2 TYR A 233 " 0.021 2.00e-02 2.50e+03 pdb=" HE1 TYR A 233 " 0.032 2.00e-02 2.50e+03 pdb=" HE2 TYR A 233 " 0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE A 261 " 0.005 2.00e-02 2.50e+03 2.14e-02 1.37e+01 pdb=" CG PHE A 261 " 0.003 2.00e-02 2.50e+03 pdb=" CD1 PHE A 261 " 0.001 2.00e-02 2.50e+03 pdb=" CD2 PHE A 261 " 0.001 2.00e-02 2.50e+03 pdb=" CE1 PHE A 261 " -0.011 2.00e-02 2.50e+03 pdb=" CE2 PHE A 261 " -0.010 2.00e-02 2.50e+03 pdb=" CZ PHE A 261 " 0.015 2.00e-02 2.50e+03 pdb=" HD1 PHE A 261 " 0.007 2.00e-02 2.50e+03 pdb=" HD2 PHE A 261 " 0.008 2.00e-02 2.50e+03 pdb=" HE1 PHE A 261 " -0.034 2.00e-02 2.50e+03 pdb=" HE2 PHE A 261 " -0.036 2.00e-02 2.50e+03 pdb=" HZ PHE A 261 " 0.049 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP A 272 " 0.026 2.00e-02 2.50e+03 1.74e-02 1.21e+01 pdb=" CG TRP A 272 " 0.009 2.00e-02 2.50e+03 pdb=" CD1 TRP A 272 " -0.016 2.00e-02 2.50e+03 pdb=" CD2 TRP A 272 " -0.004 2.00e-02 2.50e+03 pdb=" NE1 TRP A 272 " 0.008 2.00e-02 2.50e+03 pdb=" CE2 TRP A 272 " -0.003 2.00e-02 2.50e+03 pdb=" CE3 TRP A 272 " -0.000 2.00e-02 2.50e+03 pdb=" CZ2 TRP A 272 " 0.005 2.00e-02 2.50e+03 pdb=" CZ3 TRP A 272 " -0.002 2.00e-02 2.50e+03 pdb=" CH2 TRP A 272 " -0.008 2.00e-02 2.50e+03 pdb=" HD1 TRP A 272 " -0.045 2.00e-02 2.50e+03 pdb=" HE1 TRP A 272 " 0.027 2.00e-02 2.50e+03 pdb=" HE3 TRP A 272 " 0.003 2.00e-02 2.50e+03 pdb=" HZ2 TRP A 272 " 0.020 2.00e-02 2.50e+03 pdb=" HZ3 TRP A 272 " 0.002 2.00e-02 2.50e+03 pdb=" HH2 TRP A 272 " -0.022 2.00e-02 2.50e+03 ... (remaining 833 not shown) Histogram of nonbonded interaction distances: 1.43 - 2.07: 404 2.07 - 2.70: 11357 2.70 - 3.33: 23243 3.33 - 3.97: 33396 3.97 - 4.60: 49586 Nonbonded interactions: 117986 Sorted by model distance: nonbonded pdb=" H2 HIS A -1 " pdb=" O HOH A 405 " model vdw 1.433 1.800 nonbonded pdb=" HZ1 LYS A 262 " pdb=" O HOH A 404 " model vdw 1.490 1.800 nonbonded pdb=" OE1 GLU A 5 " pdb=" H1 HOH A 598 " model vdw 1.502 1.800 nonbonded pdb="HD22 ASN A 313 " pdb=" H2 HOH A 544 " model vdw 1.532 2.000 nonbonded pdb=" OE1 GLU A 5 " pdb=" O HOH A 598 " model vdw 1.550 2.200 ... (remaining 117981 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 15 15.96 2 O 913 7.97 2 N 464 6.97 2 C 1769 5.97 2 H 3547 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: 0.1379 Rf: 0.1618 Rf-Rw: 0.0239 bond: 0.007 angle: 1.35 clash: 3.4 rota: 0.33 rama: f: 98.05 o: 0.00 Z: 0.03 cb: 0.00 shift start/prev: 0.003 0.003 Optimal weight search: Data weight (initial): 30257.813030603695 r_work: 0.13793 shift mean: 0.000 shift max: 0.000 1 r_work: 0.13749 shift mean: 0.011 shift max: 0.134 2 r_work: 0.13717 shift mean: 0.001 shift max: 0.050 3 r_work: 0.13704 shift mean: 0.001 shift max: 0.014 4 r_work: 0.13690 shift mean: 0.001 shift max: 0.015 5 r_work: 0.13675 shift mean: 0.002 shift max: 0.014 6 r_work: 0.13662 shift mean: 0.002 shift max: 0.013 7 r_work: 0.13649 shift mean: 0.002 shift max: 0.014 8 r_work: 0.13638 shift mean: 0.003 shift max: 0.019 9 r_work: 0.13630 shift mean: 0.004 shift max: 0.026 10 r_work: 0.13624 shift mean: 0.003 shift max: 0.021 11 r_work: 0.13621 shift mean: 0.004 shift max: 0.023 12 r_work: 0.13616 shift mean: 0.004 shift max: 0.025 13 r_work: 0.13612 shift mean: 0.003 shift max: 0.019 14 r_work: 0.13605 shift mean: 0.004 shift max: 0.026 15 r_work: 0.13596 shift mean: 0.003 shift max: 0.022 16 r_work: 0.13585 shift mean: 0.004 shift max: 0.023 17 r_work: 0.13570 shift mean: 0.004 shift max: 0.028 18 r_work: 0.13560 shift mean: 0.003 shift max: 0.021 19 r_work: 0.13550 shift mean: 0.004 shift max: 0.021 20 r_work: 0.13541 shift mean: 0.003 shift max: 0.016 21 r_work: 0.13533 shift mean: 0.003 shift max: 0.016 22 r_work: 0.13525 shift mean: 0.003 shift max: 0.014 23 r_work: 0.13518 shift mean: 0.003 shift max: 0.010 24 r_work: 0.13509 shift mean: 0.003 shift max: 0.012 25 r_work: 0.13502 shift mean: 0.003 shift max: 0.010 26 r_work: 0.13496 shift mean: 0.003 shift max: 0.010 27 r_work: 0.13491 shift mean: 0.003 shift max: 0.014 28 r_work: 0.13487 shift mean: 0.002 shift max: 0.007 29 r_work: 0.13484 shift mean: 0.002 shift max: 0.010 30 r_work: 0.13478 shift mean: 0.002 shift max: 0.009 31 r_work: 0.13475 shift mean: 0.002 shift max: 0.007 32 r_work: 0.13472 shift mean: 0.002 shift max: 0.011 33 r_work: 0.13468 shift mean: 0.002 shift max: 0.007 34 r_work: 0.13465 shift mean: 0.002 shift max: 0.007 35 r_work: 0.13462 shift mean: 0.002 shift max: 0.009 36 r_work: 0.13459 shift mean: 0.001 shift max: 0.007 37 r_work: 0.13457 shift mean: 0.001 shift max: 0.009 38 r_work: 0.13454 shift mean: 0.001 shift max: 0.006 39 r_work: 0.13452 shift mean: 0.001 shift max: 0.009 40 r_work: 0.13449 shift mean: 0.001 shift max: 0.008 41 r_work: 0.13447 shift mean: 0.001 shift max: 0.009 42 r_work: 0.13443 shift mean: 0.001 shift max: 0.014 43 r_work: 0.13441 shift mean: 0.001 shift max: 0.010 44 r_work: 0.13438 shift mean: 0.001 shift max: 0.013 45 r_work: 0.13435 shift mean: 0.001 shift max: 0.013 46 r_work: 0.13433 shift mean: 0.001 shift max: 0.012 47 r_work: 0.13430 shift mean: 0.001 shift max: 0.017 48 r_work: 0.13427 shift mean: 0.001 shift max: 0.013 49 r_work: 0.13423 shift mean: 0.001 shift max: 0.016 50 r_work: 0.13419 shift mean: 0.001 shift max: 0.020 51 r_work: 0.13416 shift mean: 0.001 shift max: 0.020 52 r_work: 0.13413 shift mean: 0.001 shift max: 0.023 53 r_work: 0.13410 shift mean: 0.001 shift max: 0.015 54 r_work: 0.13407 shift mean: 0.001 shift max: 0.013 55 r_work: 0.13404 shift mean: 0.001 shift max: 0.017 56 r_work: 0.13400 shift mean: 0.001 shift max: 0.012 57 r_work: 0.13397 shift mean: 0.001 shift max: 0.013 58 r_work: 0.13394 shift mean: 0.001 shift max: 0.011 59 r_work: 0.13392 shift mean: 0.001 shift max: 0.007 60 r_work: 0.13389 shift mean: 0.001 shift max: 0.011 61 r_work: 0.13386 shift mean: 0.001 shift max: 0.012 62 r_work: 0.13384 shift mean: 0.001 shift max: 0.013 63 r_work: 0.13380 shift mean: 0.001 shift max: 0.018 64 r_work: 0.13377 shift mean: 0.001 shift max: 0.014 65 r_work: 0.13375 shift mean: 0.001 shift max: 0.014 66 r_work: 0.13372 shift mean: 0.001 shift max: 0.014 67 r_work: 0.13369 shift mean: 0.001 shift max: 0.013 68 r_work: 0.13367 shift mean: 0.001 shift max: 0.011 69 r_work: 0.13364 shift mean: 0.001 shift max: 0.011 70 r_work: 0.13362 shift mean: 0.001 shift max: 0.010 71 r_work: 0.13359 shift mean: 0.001 shift max: 0.008 72 r_work: 0.13357 shift mean: 0.001 shift max: 0.010 73 r_work: 0.13355 shift mean: 0.001 shift max: 0.009 74 r_work: 0.13352 shift mean: 0.001 shift max: 0.013 75 r_work: 0.13350 shift mean: 0.001 shift max: 0.014 76 r_work: 0.13347 shift mean: 0.001 shift max: 0.014 77 r_work: 0.13345 shift mean: 0.001 shift max: 0.012 78 r_work: 0.13344 shift mean: 0.001 shift max: 0.011 79 r_work: 0.13342 shift mean: 0.001 shift max: 0.010 80 r_work: 0.13339 shift mean: 0.001 shift max: 0.011 81 r_work: 0.13337 shift mean: 0.001 shift max: 0.010 82 r_work: 0.13336 shift mean: 0.001 shift max: 0.009 83 r_work: 0.13334 shift mean: 0.001 shift max: 0.009 84 r_work: 0.13332 shift mean: 0.001 shift max: 0.007 85 r_work: 0.13330 shift mean: 0.001 shift max: 0.008 86 r_work: 0.13328 shift mean: 0.001 shift max: 0.007 87 r_work: 0.13327 shift mean: 0.001 shift max: 0.008 88 r_work: 0.13326 shift mean: 0.001 shift max: 0.007 89 r_work: 0.13325 shift mean: 0.001 shift max: 0.008 90 r_work: 0.13323 shift mean: 0.001 shift max: 0.007 91 r_work: 0.13322 shift mean: 0.001 shift max: 0.008 92 r_work: 0.13321 shift mean: 0.001 shift max: 0.006 93 r_work: 0.13320 shift mean: 0.001 shift max: 0.009 94 r_work: 0.13320 shift mean: 0.001 shift max: 0.005 95 r_work: 0.13319 shift mean: 0.001 shift max: 0.008 96 r_work: 0.13318 shift mean: 0.001 shift max: 0.006 97 r_work: 0.13318 shift mean: 0.001 shift max: 0.007 98 r_work: 0.13317 shift mean: 0.001 shift max: 0.008 99 r_work: 0.13316 shift mean: 0.001 shift max: 0.007 100 r_work: 0.13316 shift mean: 0.001 shift max: 0.008 101 0: Rw: 0.1332 Rf: 0.1647 Rf-Rw: 0.0316 bond: 0.031 angle: 2.43 clash: 3.6 rota: 0.33 rama: f: 97.49 o: 0.00 Z: -0.12 cb: 0.60 shift start/prev: 0.098 0.096 rws(prev): 1.000 rws: 1.000 n_fev: 101 0: Rw: 0.1332 Rf: 0.1647 Rf-Rw: 0.0316 bond: 0.031 angle: 2.43 clash: 3.6 rota: 0.33 rama: f: 97.49 o: 0.00 Z: -0.12 cb: 0.60 shift start/prev: 0.098 0.096 rws(prev): 1.000 rws: 1.500 n_fev: 101 (NEXT) r_work: 0.13793 shift mean: 0.000 shift max: 0.000 1 r_work: 0.13736 shift mean: 0.011 shift max: 0.108 2 r_work: 0.13716 shift mean: 0.003 shift max: 0.068 3 r_work: 0.13718 shift mean: 0.002 shift max: 0.009 4 r_work: 0.13715 shift mean: 0.003 shift max: 0.014 5 r_work: 0.13705 shift mean: 0.005 shift max: 0.050 6 r_work: 0.13698 shift mean: 0.004 shift max: 0.016 7 r_work: 0.13691 shift mean: 0.004 shift max: 0.024 8 r_work: 0.13673 shift mean: 0.006 shift max: 0.034 9 r_work: 0.13662 shift mean: 0.004 shift max: 0.021 10 r_work: 0.13650 shift mean: 0.004 shift max: 0.023 11 r_work: 0.13639 shift mean: 0.003 shift max: 0.018 12 r_work: 0.13630 shift mean: 0.004 shift max: 0.020 13 r_work: 0.13617 shift mean: 0.004 shift max: 0.020 14 r_work: 0.13607 shift mean: 0.003 shift max: 0.017 15 r_work: 0.13596 shift mean: 0.004 shift max: 0.022 16 r_work: 0.13585 shift mean: 0.003 shift max: 0.016 17 r_work: 0.13576 shift mean: 0.004 shift max: 0.017 18 r_work: 0.13564 shift mean: 0.003 shift max: 0.016 19 r_work: 0.13556 shift mean: 0.003 shift max: 0.016 20 r_work: 0.13549 shift mean: 0.003 shift max: 0.011 21 r_work: 0.13542 shift mean: 0.003 shift max: 0.009 22 r_work: 0.13535 shift mean: 0.003 shift max: 0.011 23 r_work: 0.13531 shift mean: 0.002 shift max: 0.007 24 r_work: 0.13526 shift mean: 0.002 shift max: 0.008 25 r_work: 0.13521 shift mean: 0.002 shift max: 0.009 26 r_work: 0.13517 shift mean: 0.002 shift max: 0.006 27 r_work: 0.13514 shift mean: 0.002 shift max: 0.012 28 r_work: 0.13511 shift mean: 0.001 shift max: 0.005 29 r_work: 0.13509 shift mean: 0.001 shift max: 0.007 30 r_work: 0.13506 shift mean: 0.001 shift max: 0.006 31 r_work: 0.13503 shift mean: 0.001 shift max: 0.005 32 r_work: 0.13499 shift mean: 0.001 shift max: 0.006 33 r_work: 0.13497 shift mean: 0.001 shift max: 0.005 34 r_work: 0.13494 shift mean: 0.001 shift max: 0.006 35 r_work: 0.13491 shift mean: 0.001 shift max: 0.011 36 r_work: 0.13489 shift mean: 0.001 shift max: 0.004 37 r_work: 0.13486 shift mean: 0.001 shift max: 0.008 38 r_work: 0.13483 shift mean: 0.001 shift max: 0.006 39 r_work: 0.13480 shift mean: 0.001 shift max: 0.008 40 r_work: 0.13477 shift mean: 0.001 shift max: 0.007 41 r_work: 0.13474 shift mean: 0.001 shift max: 0.008 42 r_work: 0.13470 shift mean: 0.001 shift max: 0.009 43 r_work: 0.13467 shift mean: 0.001 shift max: 0.007 44 r_work: 0.13464 shift mean: 0.001 shift max: 0.009 45 r_work: 0.13461 shift mean: 0.001 shift max: 0.006 46 r_work: 0.13458 shift mean: 0.001 shift max: 0.009 47 r_work: 0.13455 shift mean: 0.001 shift max: 0.007 48 r_work: 0.13451 shift mean: 0.001 shift max: 0.008 49 r_work: 0.13448 shift mean: 0.001 shift max: 0.009 50 r_work: 0.13444 shift mean: 0.001 shift max: 0.010 51 r_work: 0.13440 shift mean: 0.001 shift max: 0.009 52 r_work: 0.13437 shift mean: 0.002 shift max: 0.011 53 r_work: 0.13434 shift mean: 0.001 shift max: 0.007 54 r_work: 0.13431 shift mean: 0.001 shift max: 0.010 55 r_work: 0.13428 shift mean: 0.001 shift max: 0.008 56 r_work: 0.13424 shift mean: 0.001 shift max: 0.009 57 r_work: 0.13421 shift mean: 0.001 shift max: 0.009 58 r_work: 0.13418 shift mean: 0.001 shift max: 0.008 59 r_work: 0.13414 shift mean: 0.001 shift max: 0.011 60 r_work: 0.13411 shift mean: 0.001 shift max: 0.009 61 r_work: 0.13408 shift mean: 0.001 shift max: 0.011 62 r_work: 0.13406 shift mean: 0.001 shift max: 0.008 63 r_work: 0.13403 shift mean: 0.001 shift max: 0.012 64 r_work: 0.13401 shift mean: 0.001 shift max: 0.008 65 r_work: 0.13398 shift mean: 0.001 shift max: 0.009 66 r_work: 0.13395 shift mean: 0.002 shift max: 0.013 67 r_work: 0.13393 shift mean: 0.001 shift max: 0.008 68 r_work: 0.13391 shift mean: 0.001 shift max: 0.010 69 r_work: 0.13390 shift mean: 0.001 shift max: 0.012 70 r_work: 0.13388 shift mean: 0.001 shift max: 0.006 71 r_work: 0.13387 shift mean: 0.001 shift max: 0.009 72 r_work: 0.13385 shift mean: 0.001 shift max: 0.008 73 r_work: 0.13385 shift mean: 0.001 shift max: 0.007 74 r_work: 0.13383 shift mean: 0.001 shift max: 0.009 75 r_work: 0.13382 shift mean: 0.001 shift max: 0.006 76 r_work: 0.13381 shift mean: 0.001 shift max: 0.009 77 r_work: 0.13381 shift mean: 0.001 shift max: 0.005 78 r_work: 0.13380 shift mean: 0.001 shift max: 0.007 79 r_work: 0.13379 shift mean: 0.001 shift max: 0.005 80 r_work: 0.13378 shift mean: 0.001 shift max: 0.006 81 r_work: 0.13378 shift mean: 0.001 shift max: 0.006 82 r_work: 0.13377 shift mean: 0.001 shift max: 0.005 83 r_work: 0.13377 shift mean: 0.001 shift max: 0.005 84 r_work: 0.13376 shift mean: 0.001 shift max: 0.007 85 r_work: 0.13376 shift mean: 0.000 shift max: 0.003 86 r_work: 0.13375 shift mean: 0.001 shift max: 0.005 87 r_work: 0.13375 shift mean: 0.001 shift max: 0.005 88 r_work: 0.13375 shift mean: 0.001 shift max: 0.004 89 r_work: 0.13374 shift mean: 0.001 shift max: 0.005 90 r_work: 0.13374 shift mean: 0.001 shift max: 0.004 91 r_work: 0.13374 shift mean: 0.001 shift max: 0.004 92 r_work: 0.13373 shift mean: 0.001 shift max: 0.005 93 r_work: 0.13373 shift mean: 0.000 shift max: 0.003 94 r_work: 0.13373 shift mean: 0.001 shift max: 0.004 95 r_work: 0.13372 shift mean: 0.001 shift max: 0.004 96 r_work: 0.13372 shift mean: 0.001 shift max: 0.004 97 r_work: 0.13372 shift mean: 0.001 shift max: 0.004 98 r_work: 0.13372 shift mean: 0.001 shift max: 0.004 99 r_work: 0.13371 shift mean: 0.001 shift max: 0.004 100 r_work: 0.13371 shift mean: 0.001 shift max: 0.005 101 1: Rw: 0.1337 Rf: 0.1646 Rf-Rw: 0.0309 bond: 0.027 angle: 2.34 clash: 3.8 rota: 0.33 rama: f: 97.49 o: 0.00 Z: -0.11 cb: 0.30 shift start/prev: 0.099 0.013 rws(prev): 1.500 rws: 1.500 n_fev: 101 Optimal weight found. Stopping weight search. Best Rfree from above: 0.1646 Best restraints scale: 1.5 Best Rwork, Rfree (at refinement start): 0.1335 0.1644 At refinement start Rw: 0.1335 Rf: 0.1644 Rf-Rw: 0.0309 bond: 0.027 angle: 2.34 clash: 3.8 rota: 0.33 rama: f: 97.49 o: 0.00 Z: -0.11 cb: 0.30 shift start/prev: 0.099 0.000 Refinement: r_work: 0.13355 shift mean: 0.000 shift max: 0.000 1 r_work: 0.13779 shift mean: 0.009 shift max: 0.156 2 r_work: 0.14027 shift mean: 0.003 shift max: 0.044 3 r_work: 0.13810 shift mean: 0.002 shift max: 0.040 4 r_work: 0.13649 shift mean: 0.002 shift max: 0.039 5 r_work: 0.13548 shift mean: 0.001 shift max: 0.026 6 r_work: 0.13484 shift mean: 0.001 shift max: 0.020 7 r_work: 0.13443 shift mean: 0.001 shift max: 0.015 8 r_work: 0.13416 shift mean: 0.001 shift max: 0.012 9 r_work: 0.13398 shift mean: 0.000 shift max: 0.010 10 r_work: 0.13385 shift mean: 0.000 shift max: 0.008 11 r_work: 0.13377 shift mean: 0.000 shift max: 0.007 12 r_work: 0.13372 shift mean: 0.000 shift max: 0.006 13 r_work: 0.13368 shift mean: 0.000 shift max: 0.005 14 r_work: 0.13365 shift mean: 0.000 shift max: 0.003 15 r_work: 0.13363 shift mean: 0.000 shift max: 0.003 16 r_work: 0.13362 shift mean: 0.000 shift max: 0.002 17 r_work: 0.13361 shift mean: 0.000 shift max: 0.002 18 r_work: 0.13360 shift mean: 0.000 shift max: 0.002 19 r_work: 0.13359 shift mean: 0.000 shift max: 0.001 20 r_work: 0.13359 shift mean: 0.000 shift max: 0.001 21 r_work: 0.13358 shift mean: 0.000 shift max: 0.001 22 r_work: 0.13358 shift mean: 0.000 shift max: 0.001 23 r_work: 0.13358 shift mean: 0.000 shift max: 0.001 24 r_work: 0.13357 shift mean: 0.000 shift max: 0.001 25 r_work: 0.13357 shift mean: 0.000 shift max: 0.001 26 r_work: 0.13357 shift mean: 0.000 shift max: 0.001 27 r_work: 0.13357 shift mean: 0.000 shift max: 0.001 28 r_work: 0.13356 shift mean: 0.000 shift max: 0.001 29 r_work: 0.13356 shift mean: 0.000 shift max: 0.002 30 r_work: 0.13356 shift mean: 0.000 shift max: 0.003 31 r_work: 0.13355 shift mean: 0.000 shift max: 0.004 32 r_work: 0.13355 shift mean: 0.000 shift max: 0.005 33 r_work: 0.13355 shift mean: 0.000 shift max: 0.006 34 r_work: 0.13355 shift mean: 0.001 shift max: 0.006 35 r_work: 0.13355 shift mean: 0.001 shift max: 0.007 36 r_work: 0.13355 shift mean: 0.001 shift max: 0.007 37 r_work: 0.13355 shift mean: 0.001 shift max: 0.009 38 r_work: 0.13355 shift mean: 0.001 shift max: 0.008 39 r_work: 0.13356 shift mean: 0.001 shift max: 0.010 40 r_work: 0.13356 shift mean: 0.001 shift max: 0.009 41 r_work: 0.13357 shift mean: 0.001 shift max: 0.009 42 r_work: 0.13357 shift mean: 0.001 shift max: 0.010 43 r_work: 0.13357 shift mean: 0.001 shift max: 0.010 44 r_work: 0.13358 shift mean: 0.001 shift max: 0.011 45 r_work: 0.13358 shift mean: 0.001 shift max: 0.014 46 r_work: 0.13358 shift mean: 0.001 shift max: 0.012 47 r_work: 0.13358 shift mean: 0.001 shift max: 0.015 48 r_work: 0.13358 shift mean: 0.001 shift max: 0.017 49 r_work: 0.13358 shift mean: 0.001 shift max: 0.014 50 r_work: 0.13358 shift mean: 0.001 shift max: 0.016 51 r_work: 0.13358 shift mean: 0.001 shift max: 0.016 52 0: Rw: 0.1336 Rf: 0.1644 Rf-Rw: 0.0308 bond: 0.027 angle: 2.36 clash: 3.6 rota: 0.33 rama: f: 97.49 o: 0.00 Z: -0.11 cb: 0.30 shift start/prev: 0.106 0.017 n_fev: 52 r_work: 0.13358 shift mean: 0.000 shift max: 0.000 1 r_work: 0.13636 shift mean: 0.008 shift max: 0.200 2 r_work: 0.13636 shift mean: 0.000 shift max: 0.000 3 r_work: 0.13537 shift mean: 0.001 shift max: 0.038 4 r_work: 0.13465 shift mean: 0.001 shift max: 0.036 5 r_work: 0.13421 shift mean: 0.001 shift max: 0.028 6 r_work: 0.13395 shift mean: 0.001 shift max: 0.020 7 r_work: 0.13379 shift mean: 0.000 shift max: 0.016 8 r_work: 0.13369 shift mean: 0.000 shift max: 0.012 9 r_work: 0.13363 shift mean: 0.000 shift max: 0.011 10 r_work: 0.13359 shift mean: 0.000 shift max: 0.008 11 r_work: 0.13356 shift mean: 0.000 shift max: 0.007 12 r_work: 0.13355 shift mean: 0.000 shift max: 0.005 13 r_work: 0.13354 shift mean: 0.000 shift max: 0.004 14 r_work: 0.13353 shift mean: 0.000 shift max: 0.003 15 r_work: 0.13353 shift mean: 0.000 shift max: 0.003 16 r_work: 0.13352 shift mean: 0.000 shift max: 0.002 17 r_work: 0.13352 shift mean: 0.000 shift max: 0.002 18 r_work: 0.13352 shift mean: 0.000 shift max: 0.002 19 r_work: 0.13352 shift mean: 0.000 shift max: 0.001 20 r_work: 0.13352 shift mean: 0.000 shift max: 0.001 21 r_work: 0.13352 shift mean: 0.000 shift max: 0.001 22 r_work: 0.13352 shift mean: 0.000 shift max: 0.001 23 r_work: 0.13352 shift mean: 0.000 shift max: 0.001 24 r_work: 0.13352 shift mean: 0.000 shift max: 0.001 25 r_work: 0.13352 shift mean: 0.000 shift max: 0.002 26 r_work: 0.13352 shift mean: 0.000 shift max: 0.002 27 r_work: 0.13352 shift mean: 0.000 shift max: 0.002 28 r_work: 0.13352 shift mean: 0.000 shift max: 0.003 29 r_work: 0.13352 shift mean: 0.000 shift max: 0.002 30 r_work: 0.13352 shift mean: 0.000 shift max: 0.004 31 r_work: 0.13352 shift mean: 0.000 shift max: 0.004 32 r_work: 0.13352 shift mean: 0.000 shift max: 0.005 33 r_work: 0.13352 shift mean: 0.000 shift max: 0.005 34 r_work: 0.13351 shift mean: 0.000 shift max: 0.006 35 r_work: 0.13350 shift mean: 0.000 shift max: 0.005 36 r_work: 0.13350 shift mean: 0.000 shift max: 0.005 37 r_work: 0.13349 shift mean: 0.000 shift max: 0.005 38 r_work: 0.13349 shift mean: 0.000 shift max: 0.004 39 r_work: 0.13348 shift mean: 0.000 shift max: 0.003 40 r_work: 0.13348 shift mean: 0.000 shift max: 0.003 41 r_work: 0.13347 shift mean: 0.000 shift max: 0.003 42 r_work: 0.13347 shift mean: 0.000 shift max: 0.002 43 r_work: 0.13347 shift mean: 0.000 shift max: 0.002 44 r_work: 0.13346 shift mean: 0.000 shift max: 0.002 45 r_work: 0.13346 shift mean: 0.000 shift max: 0.002 46 r_work: 0.13345 shift mean: 0.000 shift max: 0.002 47 r_work: 0.13345 shift mean: 0.000 shift max: 0.003 48 r_work: 0.13344 shift mean: 0.000 shift max: 0.003 49 r_work: 0.13344 shift mean: 0.000 shift max: 0.004 50 r_work: 0.13344 shift mean: 0.000 shift max: 0.004 51 r_work: 0.13343 shift mean: 0.000 shift max: 0.005 52 1: Rw: 0.1334 Rf: 0.1643 Rf-Rw: 0.0309 bond: 0.027 angle: 2.34 clash: 4.0 rota: 0.33 rama: f: 97.49 o: 0.00 Z: -0.11 cb: 0.30 shift start/prev: 0.108 0.008 n_fev: 52 r_work: 0.13343 shift mean: 0.000 shift max: 0.000 1 r_work: 0.13658 shift mean: 0.007 shift max: 0.200 2 r_work: 0.13658 shift mean: 0.000 shift max: 0.000 3 r_work: 0.13553 shift mean: 0.001 shift max: 0.039 4 r_work: 0.13477 shift mean: 0.001 shift max: 0.037 5 r_work: 0.13429 shift mean: 0.001 shift max: 0.027 6 r_work: 0.13400 shift mean: 0.001 shift max: 0.021 7 r_work: 0.13381 shift mean: 0.001 shift max: 0.016 8 r_work: 0.13370 shift mean: 0.000 shift max: 0.012 9 r_work: 0.13361 shift mean: 0.000 shift max: 0.010 10 r_work: 0.13356 shift mean: 0.000 shift max: 0.008 11 r_work: 0.13352 shift mean: 0.000 shift max: 0.006 12 r_work: 0.13350 shift mean: 0.000 shift max: 0.005 13 r_work: 0.13348 shift mean: 0.000 shift max: 0.004 14 r_work: 0.13347 shift mean: 0.000 shift max: 0.003 15 r_work: 0.13346 shift mean: 0.000 shift max: 0.003 16 r_work: 0.13345 shift mean: 0.000 shift max: 0.003 17 r_work: 0.13345 shift mean: 0.000 shift max: 0.002 18 r_work: 0.13345 shift mean: 0.000 shift max: 0.001 19 r_work: 0.13344 shift mean: 0.000 shift max: 0.001 20 r_work: 0.13344 shift mean: 0.000 shift max: 0.001 21 r_work: 0.13344 shift mean: 0.000 shift max: 0.001 22 r_work: 0.13344 shift mean: 0.000 shift max: 0.001 23 r_work: 0.13344 shift mean: 0.000 shift max: 0.000 24 r_work: 0.13344 shift mean: 0.000 shift max: 0.001 25 r_work: 0.13344 shift mean: 0.000 shift max: 0.000 26 r_work: 0.13344 shift mean: 0.000 shift max: 0.000 27 r_work: 0.13344 shift mean: 0.000 shift max: 0.000 28 r_work: 0.13343 shift mean: 0.000 shift max: 0.000 29 r_work: 0.13344 shift mean: 0.000 shift max: 0.001 30 r_work: 0.13343 shift mean: 0.000 shift max: 0.001 31 r_work: 0.13343 shift mean: 0.000 shift max: 0.001 32 r_work: 0.13343 shift mean: 0.000 shift max: 0.001 33 r_work: 0.13343 shift mean: 0.000 shift max: 0.002 34 r_work: 0.13343 shift mean: 0.000 shift max: 0.002 35 r_work: 0.13343 shift mean: 0.000 shift max: 0.003 36 r_work: 0.13343 shift mean: 0.000 shift max: 0.003 37 r_work: 0.13343 shift mean: 0.000 shift max: 0.004 38 r_work: 0.13343 shift mean: 0.000 shift max: 0.005 39 r_work: 0.13343 shift mean: 0.000 shift max: 0.005 40 r_work: 0.13343 shift mean: 0.000 shift max: 0.006 41 r_work: 0.13343 shift mean: 0.000 shift max: 0.006 42 r_work: 0.13343 shift mean: 0.000 shift max: 0.005 43 r_work: 0.13343 shift mean: 0.000 shift max: 0.005 44 r_work: 0.13342 shift mean: 0.000 shift max: 0.005 45 r_work: 0.13342 shift mean: 0.000 shift max: 0.005 46 r_work: 0.13342 shift mean: 0.000 shift max: 0.005 47 r_work: 0.13342 shift mean: 0.000 shift max: 0.005 48 r_work: 0.13342 shift mean: 0.000 shift max: 0.005 49 r_work: 0.13342 shift mean: 0.000 shift max: 0.006 50 r_work: 0.13342 shift mean: 0.000 shift max: 0.006 51 r_work: 0.13342 shift mean: 0.000 shift max: 0.007 52 2: Rw: 0.1334 Rf: 0.1644 Rf-Rw: 0.0310 bond: 0.027 angle: 2.35 clash: 3.6 rota: 0.33 rama: f: 97.49 o: 0.00 Z: -0.13 cb: 0.30 shift start/prev: 0.111 0.008 n_fev: 52 r_work: 0.13342 shift mean: 0.000 shift max: 0.000 1 r_work: 0.13611 shift mean: 0.009 shift max: 0.145 2 r_work: 0.13850 shift mean: 0.003 shift max: 0.055 3 r_work: 0.13676 shift mean: 0.002 shift max: 0.041 4 r_work: 0.13551 shift mean: 0.002 shift max: 0.041 5 r_work: 0.13474 shift mean: 0.002 shift max: 0.024 6 r_work: 0.13426 shift mean: 0.001 shift max: 0.022 7 r_work: 0.13395 shift mean: 0.001 shift max: 0.014 8 r_work: 0.13376 shift mean: 0.001 shift max: 0.014 9 r_work: 0.13363 shift mean: 0.001 shift max: 0.009 10 r_work: 0.13355 shift mean: 0.000 shift max: 0.009 11 r_work: 0.13349 shift mean: 0.000 shift max: 0.005 12 r_work: 0.13346 shift mean: 0.000 shift max: 0.005 13 r_work: 0.13344 shift mean: 0.000 shift max: 0.004 14 r_work: 0.13342 shift mean: 0.000 shift max: 0.003 15 r_work: 0.13341 shift mean: 0.000 shift max: 0.002 16 r_work: 0.13341 shift mean: 0.000 shift max: 0.001 17 r_work: 0.13340 shift mean: 0.000 shift max: 0.003 18 r_work: 0.13340 shift mean: 0.000 shift max: 0.001 19 r_work: 0.13340 shift mean: 0.000 shift max: 0.001 20 r_work: 0.13340 shift mean: 0.000 shift max: 0.001 21 r_work: 0.13340 shift mean: 0.000 shift max: 0.001 22 r_work: 0.13340 shift mean: 0.000 shift max: 0.000 23 r_work: 0.13340 shift mean: 0.000 shift max: 0.001 24 r_work: 0.13340 shift mean: 0.000 shift max: 0.000 25 r_work: 0.13340 shift mean: 0.000 shift max: 0.000 26 r_work: 0.13340 shift mean: 0.000 shift max: 0.001 27 r_work: 0.13340 shift mean: 0.000 shift max: 0.001 28 r_work: 0.13340 shift mean: 0.000 shift max: 0.001 29 r_work: 0.13340 shift mean: 0.000 shift max: 0.001 30 r_work: 0.13340 shift mean: 0.000 shift max: 0.001 31 r_work: 0.13341 shift mean: 0.000 shift max: 0.002 32 r_work: 0.13340 shift mean: 0.000 shift max: 0.002 33 r_work: 0.13341 shift mean: 0.000 shift max: 0.003 34 r_work: 0.13341 shift mean: 0.000 shift max: 0.003 35 r_work: 0.13340 shift mean: 0.000 shift max: 0.003 36 r_work: 0.13340 shift mean: 0.000 shift max: 0.004 37 r_work: 0.13340 shift mean: 0.000 shift max: 0.004 38 r_work: 0.13340 shift mean: 0.000 shift max: 0.004 39 r_work: 0.13339 shift mean: 0.000 shift max: 0.004 40 r_work: 0.13339 shift mean: 0.000 shift max: 0.003 41 r_work: 0.13339 shift mean: 0.000 shift max: 0.003 42 r_work: 0.13339 shift mean: 0.000 shift max: 0.003 43 r_work: 0.13338 shift mean: 0.000 shift max: 0.003 44 r_work: 0.13338 shift mean: 0.000 shift max: 0.003 45 r_work: 0.13338 shift mean: 0.000 shift max: 0.002 46 r_work: 0.13338 shift mean: 0.000 shift max: 0.002 47 r_work: 0.13337 shift mean: 0.000 shift max: 0.002 48 r_work: 0.13337 shift mean: 0.000 shift max: 0.003 49 r_work: 0.13337 shift mean: 0.000 shift max: 0.003 50 r_work: 0.13337 shift mean: 0.000 shift max: 0.003 51 r_work: 0.13336 shift mean: 0.000 shift max: 0.003 52 3: Rw: 0.1334 Rf: 0.1643 Rf-Rw: 0.0310 bond: 0.027 angle: 2.33 clash: 3.8 rota: 0.33 rama: f: 97.49 o: 0.00 Z: -0.11 cb: 0.30 shift start/prev: 0.113 0.006 n_fev: 52 r_work: 0.13336 shift mean: 0.000 shift max: 0.000 1 r_work: 0.13673 shift mean: 0.009 shift max: 0.140 2 r_work: 0.13728 shift mean: 0.001 shift max: 0.012 3 r_work: 0.13595 shift mean: 0.002 shift max: 0.030 4 r_work: 0.13502 shift mean: 0.001 shift max: 0.027 5 r_work: 0.13443 shift mean: 0.001 shift max: 0.019 6 r_work: 0.13405 shift mean: 0.001 shift max: 0.016 7 r_work: 0.13381 shift mean: 0.001 shift max: 0.011 8 r_work: 0.13365 shift mean: 0.001 shift max: 0.010 9 r_work: 0.13355 shift mean: 0.000 shift max: 0.008 10 r_work: 0.13349 shift mean: 0.000 shift max: 0.006 11 r_work: 0.13345 shift mean: 0.000 shift max: 0.005 12 r_work: 0.13342 shift mean: 0.000 shift max: 0.006 13 r_work: 0.13340 shift mean: 0.000 shift max: 0.004 14 r_work: 0.13338 shift mean: 0.000 shift max: 0.003 15 r_work: 0.13338 shift mean: 0.000 shift max: 0.002 16 r_work: 0.13337 shift mean: 0.000 shift max: 0.002 17 r_work: 0.13337 shift mean: 0.000 shift max: 0.001 18 r_work: 0.13337 shift mean: 0.000 shift max: 0.001 19 r_work: 0.13337 shift mean: 0.000 shift max: 0.001 20 r_work: 0.13337 shift mean: 0.000 shift max: 0.001 21 r_work: 0.13336 shift mean: 0.000 shift max: 0.001 22 r_work: 0.13336 shift mean: 0.000 shift max: 0.001 23 r_work: 0.13336 shift mean: 0.000 shift max: 0.001 24 r_work: 0.13336 shift mean: 0.000 shift max: 0.000 25 r_work: 0.13336 shift mean: 0.000 shift max: 0.000 26 r_work: 0.13336 shift mean: 0.000 shift max: 0.000 27 r_work: 0.13336 shift mean: 0.000 shift max: 0.000 28 r_work: 0.13336 shift mean: 0.000 shift max: 0.000 29 r_work: 0.13336 shift mean: 0.000 shift max: 0.001 30 r_work: 0.13336 shift mean: 0.000 shift max: 0.001 31 r_work: 0.13336 shift mean: 0.000 shift max: 0.001 32 r_work: 0.13336 shift mean: 0.000 shift max: 0.001 33 r_work: 0.13336 shift mean: 0.000 shift max: 0.002 34 r_work: 0.13336 shift mean: 0.000 shift max: 0.002 35 r_work: 0.13336 shift mean: 0.000 shift max: 0.002 36 r_work: 0.13336 shift mean: 0.000 shift max: 0.003 37 r_work: 0.13336 shift mean: 0.000 shift max: 0.004 38 r_work: 0.13336 shift mean: 0.000 shift max: 0.004 39 r_work: 0.13336 shift mean: 0.000 shift max: 0.005 40 r_work: 0.13336 shift mean: 0.000 shift max: 0.005 41 r_work: 0.13336 shift mean: 0.000 shift max: 0.005 42 r_work: 0.13336 shift mean: 0.000 shift max: 0.005 43 r_work: 0.13336 shift mean: 0.000 shift max: 0.005 44 r_work: 0.13336 shift mean: 0.000 shift max: 0.004 45 r_work: 0.13336 shift mean: 0.000 shift max: 0.005 46 r_work: 0.13336 shift mean: 0.000 shift max: 0.003 47 r_work: 0.13336 shift mean: 0.000 shift max: 0.004 48 r_work: 0.13336 shift mean: 0.000 shift max: 0.004 49 r_work: 0.13336 shift mean: 0.000 shift max: 0.004 50 r_work: 0.13336 shift mean: 0.000 shift max: 0.004 51 r_work: 0.13336 shift mean: 0.000 shift max: 0.005 52 4: Rw: 0.1334 Rf: 0.1645 Rf-Rw: 0.0311 bond: 0.027 angle: 2.34 clash: 3.4 rota: 0.33 rama: f: 97.49 o: 0.00 Z: -0.13 cb: 0.30 shift start/prev: 0.115 0.005 n_fev: 52 At refinement end: Rw: 0.1334 Rf: 0.1645 Rf-Rw: 0.0311 bond: 0.027 angle: 2.34 clash: 3.4 rota: 0.33 rama: f: 97.49 o: 0.00 Z: -0.13 cb: 0.30 shift start/prev: 0.115 0.005 Best Rwork, Rfree (after refinement): 0.1334 0.1645 See 6M5H_refined.pdb in pdb folder. =============================================================================== Job complete usr+sys time: 1781.46 seconds wall clock time: 24 minutes 9.30 seconds (1449.30 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)