Starting qr.refine on Fri Jun 21 16:13:18 2024 by afonine =============================================================================== Processing files: ------------------------------------------------------------------------------- Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/highres/finalised//1TT8.mtz Found model, /net/cci-gpu-00/raid1/scratch1/pavel/highres/phenix/1TT8.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//1TT8.mtz" } default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/highres/finalised//1TT8.mtz" model { file = "/net/cci-gpu-00/raid1/scratch1/pavel/highres/phenix/1TT8.pdb" } default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/highres/phenix/1TT8.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)=0.1350 0.1344 0.1527 n_refl.: 63699 re-set all scales: r(all,work,free)=0.1350 0.1344 0.1527 n_refl.: 63699 remove outliers: r(all,work,free)=0.1343 0.1337 0.1527 n_refl.: 63691 bulk-solvent and scaling: r(all,work,free)=0.1254 0.1248 0.1414 n_refl.: 63691 remove outliers: r(all,work,free)=0.1251 0.1245 0.1412 n_refl.: 63671 Resolution Compl Nwork Nfree R_work kiso kani kmask 9.517-7.089 77.69 91 3 0.1875 145.137 142.186 1.049 0.950 0.288 7.071-6.186 97.09 94 6 0.1859 127.069 124.773 1.075 0.948 0.281 6.180-5.403 98.12 153 4 0.1805 126.335 123.906 1.069 0.949 0.260 5.400-4.722 98.70 220 8 0.1320 175.950 176.959 1.120 0.950 0.255 4.720-4.127 99.14 337 10 0.1123 206.529 206.026 1.074 0.950 0.252 4.123-3.607 98.83 491 15 0.1108 184.845 184.289 1.066 0.950 0.243 3.606-3.152 98.34 745 27 0.1288 157.496 155.984 1.045 0.949 0.190 3.152-2.756 98.30 1120 38 0.1328 114.013 112.386 1.005 0.950 0.024 2.755-2.408 98.05 1641 67 0.1384 89.993 88.837 0.998 0.949 0.000 2.408-2.105 97.52 2466 85 0.1202 82.174 80.850 1.047 0.949 0.000 2.105-1.840 96.44 3682 111 0.1099 66.052 65.269 1.098 0.949 0.000 1.840-1.608 95.64 5402 213 0.1086 42.846 42.378 1.103 0.949 0.000 1.608-1.405 93.98 8008 294 0.1061 30.595 30.291 1.119 0.949 0.000 1.405-1.228 91.46 11706 393 0.1192 23.010 22.622 1.134 0.949 0.000 1.228-1.074 87.95 16774 584 0.1324 17.372 16.999 1.117 0.949 0.000 1.074-0.997 60.43 8566 317 0.1991 11.207 10.747 1.019 0.952 0.000 Approximation of k_total with k_overall*exp(-b_overall*s**2/4) k_overall=1.0366 b_overall=-0.0142 ------------------------------------------------------------------------------- Starting r-factors: ******************* r_work=0.1245 r_free=0.1412 ------------------------------------------------------------------------------- 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 52": "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: 3804 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 2676 Number of conformers: 1 Conformer: "" Number of residues, atoms: 164, 2676 Classifications: {'peptide': 164} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 13, 'TRANS': 150} Chain: "A" Number of atoms: 1128 Number of conformers: 1 Conformer: "" Number of residues, atoms: 372, 1128 Unusual residues: {'PHB': 1} Classifications: {'undetermined': 1, 'water': 371} Link IDs: {None: 371} Time building chain proxies: 0.50, per 1000 atoms: 0.13 Number of scatterers: 3804 At special positions: 0 Unit cell: (31.315, 33.849, 39.776, 67.57, 87.83, 65.66) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 2 16.00 O 614 8.00 N 226 7.00 C 854 6.00 H 2108 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: 1.51 Adding C-beta torsion restraints... Number of C-beta restraints generated: 306 Time building geometry restraints manager: 1.59 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.02: 2108 1.02 - 1.21: 1 1.21 - 1.39: 514 1.39 - 1.58: 836 1.58 - 1.76: 4 Bond restraints: 3463 Sorted by residual: bond pdb=" NE2 GLN A 57 " pdb="HE22 GLN A 57 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.49e+01 bond pdb=" NE ARG A 72 " pdb=" HE ARG A 72 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.46e+01 bond pdb=" N GLY A 132 " pdb=" H GLY A 132 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.46e+01 bond pdb=" NH1 ARG A 37 " pdb="HH11 ARG A 37 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.46e+01 bond pdb=" NH1 ARG A 141 " pdb="HH12 ARG A 141 " ideal model delta sigma weight residual 1.020 0.859 0.161 2.00e-02 2.50e+03 6.46e+01 ... (remaining 3458 not shown) Histogram of bond angle deviations from ideal: 96.33 - 103.84: 131 103.84 - 111.35: 3290 111.35 - 118.85: 793 118.85 - 126.36: 1079 126.36 - 133.87: 30 Bond angle restraints: 5323 Sorted by residual: angle pdb=" C GLU A 52 " pdb=" CA GLU A 52 " pdb=" CB GLU A 52 " ideal model delta sigma weight residual 110.10 119.41 -9.31 1.90e+00 2.77e-01 2.40e+01 angle pdb=" CG GLU A 52 " pdb=" CD GLU A 52 " pdb=" OE1 GLU A 52 " ideal model delta sigma weight residual 118.40 128.97 -10.57 2.30e+00 1.89e-01 2.11e+01 angle pdb=" CG GLU A 52 " pdb=" CD GLU A 52 " pdb=" OE2 GLU A 52 " ideal model delta sigma weight residual 118.40 108.41 9.99 2.30e+00 1.89e-01 1.89e+01 angle pdb=" CB GLU A 52 " pdb=" CA GLU A 52 " pdb=" HA GLU A 52 " ideal model delta sigma weight residual 109.00 96.33 12.67 3.00e+00 1.11e-01 1.78e+01 angle pdb=" CA GLU A 52 " pdb=" CB GLU A 52 " pdb=" CG GLU A 52 " ideal model delta sigma weight residual 114.10 121.97 -7.87 2.00e+00 2.50e-01 1.55e+01 ... (remaining 5318 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.46: 1163 17.46 - 34.93: 62 34.93 - 52.39: 24 52.39 - 69.85: 6 69.85 - 87.32: 5 Dihedral angle restraints: 1260 sinusoidal: 719 harmonic: 541 Sorted by residual: dihedral pdb=" C GLU A 52 " pdb=" N GLU A 52 " pdb=" CA GLU A 52 " pdb=" CB GLU A 52 " ideal model delta harmonic sigma weight residual -122.60 -138.49 15.89 0 2.50e+00 1.60e-01 4.04e+01 dihedral pdb=" N GLU A 52 " pdb=" C GLU A 52 " pdb=" CA GLU A 52 " pdb=" CB GLU A 52 " ideal model delta harmonic sigma weight residual 122.80 137.13 -14.33 0 2.50e+00 1.60e-01 3.28e+01 dihedral pdb=" CA ILE A 78 " pdb=" C ILE A 78 " pdb=" N LEU A 79 " pdb=" CA LEU A 79 " ideal model delta harmonic sigma weight residual 180.00 156.11 23.89 0 5.00e+00 4.00e-02 2.28e+01 ... (remaining 1257 not shown) Histogram of chiral volume deviations from ideal: 0.001 - 0.117: 165 0.117 - 0.232: 40 0.232 - 0.348: 2 0.348 - 0.464: 0 0.464 - 0.579: 1 Chirality restraints: 208 Sorted by residual: chirality pdb=" CA GLU A 52 " pdb=" N GLU A 52 " pdb=" C GLU A 52 " pdb=" CB GLU A 52 " both_signs ideal model delta sigma weight residual False 2.51 1.93 0.58 2.00e-01 2.50e+01 8.39e+00 chirality pdb=" CA LYS A 15 " pdb=" N LYS A 15 " pdb=" C LYS A 15 " pdb=" CB LYS A 15 " both_signs ideal model delta sigma weight residual False 2.51 2.23 0.28 2.00e-01 2.50e+01 2.01e+00 chirality pdb=" CA SER A 1 " pdb=" N SER A 1 " pdb=" C SER A 1 " pdb=" CB SER A 1 " both_signs ideal model delta sigma weight residual False 2.57 2.32 0.25 2.00e-01 2.50e+01 1.54e+00 ... (remaining 205 not shown) Planarity restraints: 384 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1 PHB A 400 " -0.006 2.00e-02 2.50e+03 3.61e-02 3.92e+01 pdb=" C1' PHB A 400 " -0.056 2.00e-02 2.50e+03 pdb=" C2 PHB A 400 " 0.015 2.00e-02 2.50e+03 pdb=" C3 PHB A 400 " -0.005 2.00e-02 2.50e+03 pdb=" C4 PHB A 400 " 0.040 2.00e-02 2.50e+03 pdb=" C5 PHB A 400 " -0.007 2.00e-02 2.50e+03 pdb=" C6 PHB A 400 " 0.018 2.00e-02 2.50e+03 pdb=" O4 PHB A 400 " 0.013 2.00e-02 2.50e+03 pdb=" H2 PHB A 400 " 0.043 2.00e-02 2.50e+03 pdb=" H3 PHB A 400 " -0.048 2.00e-02 2.50e+03 pdb=" H5 PHB A 400 " -0.057 2.00e-02 2.50e+03 pdb=" H6 PHB A 400 " 0.052 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP A 87 " 0.055 2.00e-02 2.50e+03 2.84e-02 3.23e+01 pdb=" CG TRP A 87 " 0.004 2.00e-02 2.50e+03 pdb=" CD1 TRP A 87 " -0.021 2.00e-02 2.50e+03 pdb=" CD2 TRP A 87 " 0.019 2.00e-02 2.50e+03 pdb=" NE1 TRP A 87 " -0.008 2.00e-02 2.50e+03 pdb=" CE2 TRP A 87 " -0.001 2.00e-02 2.50e+03 pdb=" CE3 TRP A 87 " -0.006 2.00e-02 2.50e+03 pdb=" CZ2 TRP A 87 " 0.023 2.00e-02 2.50e+03 pdb=" CZ3 TRP A 87 " -0.003 2.00e-02 2.50e+03 pdb=" CH2 TRP A 87 " -0.012 2.00e-02 2.50e+03 pdb=" HD1 TRP A 87 " -0.045 2.00e-02 2.50e+03 pdb=" HE1 TRP A 87 " -0.005 2.00e-02 2.50e+03 pdb=" HE3 TRP A 87 " -0.025 2.00e-02 2.50e+03 pdb=" HZ2 TRP A 87 " 0.061 2.00e-02 2.50e+03 pdb=" HZ3 TRP A 87 " 0.006 2.00e-02 2.50e+03 pdb=" HH2 TRP A 87 " -0.043 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP A 27 " 0.015 2.00e-02 2.50e+03 2.51e-02 2.52e+01 pdb=" CG TRP A 27 " -0.023 2.00e-02 2.50e+03 pdb=" CD1 TRP A 27 " -0.005 2.00e-02 2.50e+03 pdb=" CD2 TRP A 27 " -0.027 2.00e-02 2.50e+03 pdb=" NE1 TRP A 27 " 0.004 2.00e-02 2.50e+03 pdb=" CE2 TRP A 27 " -0.013 2.00e-02 2.50e+03 pdb=" CE3 TRP A 27 " 0.009 2.00e-02 2.50e+03 pdb=" CZ2 TRP A 27 " -0.007 2.00e-02 2.50e+03 pdb=" CZ3 TRP A 27 " -0.015 2.00e-02 2.50e+03 pdb=" CH2 TRP A 27 " 0.013 2.00e-02 2.50e+03 pdb=" HD1 TRP A 27 " -0.000 2.00e-02 2.50e+03 pdb=" HE1 TRP A 27 " 0.021 2.00e-02 2.50e+03 pdb=" HE3 TRP A 27 " 0.048 2.00e-02 2.50e+03 pdb=" HZ2 TRP A 27 " -0.016 2.00e-02 2.50e+03 pdb=" HZ3 TRP A 27 " -0.051 2.00e-02 2.50e+03 pdb=" HH2 TRP A 27 " 0.047 2.00e-02 2.50e+03 ... (remaining 381 not shown) Histogram of nonbonded interaction distances: 1.43 - 2.06: 425 2.06 - 2.70: 7175 2.70 - 3.33: 14557 3.33 - 3.97: 21977 3.97 - 4.60: 32501 Nonbonded interactions: 76635 Sorted by model distance: nonbonded pdb=" HZ1 LYS A 108 " pdb=" O HOH A 704 " model vdw 1.428 1.800 nonbonded pdb=" H1 HOH A 527 " pdb=" O HOH A 674 " model vdw 1.577 1.800 nonbonded pdb=" HG SER A 147 " pdb=" O HOH A 480 " model vdw 1.618 1.800 nonbonded pdb="HH21 ARG A 133 " pdb=" O HOH A 763 " model vdw 1.621 1.800 nonbonded pdb=" O ARG A 9 " pdb=" H2 HOH A 569 " model vdw 1.622 1.800 ... (remaining 76630 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 2 15.96 2 O 614 7.97 2 N 226 6.97 2 C 854 5.97 2 H 2108 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: 0.1245 Rf: 0.1412 Rf-Rw: 0.0167 bond: 0.015 angle: 1.73 clash: 5.2 rota: 0.69 rama: f: 98.77 o: 0.00 Z: -0.89 cb: 0.65 shift start/prev: 0.001 0.001 Optimal weight search: Data weight (initial): 14997.65305558952 r_work: 0.12448 shift mean: 0.000 shift max: 0.000 1 r_work: 0.12623 shift mean: 0.014 shift max: 0.080 2 r_work: 0.12553 shift mean: 0.001 shift max: 0.025 3 r_work: 0.12491 shift mean: 0.001 shift max: 0.011 4 r_work: 0.12443 shift mean: 0.001 shift max: 0.012 5 r_work: 0.12405 shift mean: 0.002 shift max: 0.010 6 r_work: 0.12377 shift mean: 0.002 shift max: 0.013 7 r_work: 0.12357 shift mean: 0.002 shift max: 0.011 8 r_work: 0.12343 shift mean: 0.002 shift max: 0.012 9 r_work: 0.12332 shift mean: 0.003 shift max: 0.020 10 r_work: 0.12326 shift mean: 0.003 shift max: 0.018 11 r_work: 0.12323 shift mean: 0.003 shift max: 0.018 12 r_work: 0.12325 shift mean: 0.004 shift max: 0.025 13 r_work: 0.12325 shift mean: 0.003 shift max: 0.018 14 r_work: 0.12321 shift mean: 0.004 shift max: 0.021 15 r_work: 0.12319 shift mean: 0.005 shift max: 0.031 16 r_work: 0.12314 shift mean: 0.003 shift max: 0.017 17 r_work: 0.12310 shift mean: 0.003 shift max: 0.018 18 r_work: 0.12302 shift mean: 0.003 shift max: 0.018 19 r_work: 0.12299 shift mean: 0.003 shift max: 0.015 20 r_work: 0.12292 shift mean: 0.003 shift max: 0.017 21 r_work: 0.12287 shift mean: 0.002 shift max: 0.012 22 r_work: 0.12282 shift mean: 0.003 shift max: 0.015 23 r_work: 0.12273 shift mean: 0.003 shift max: 0.018 24 r_work: 0.12268 shift mean: 0.003 shift max: 0.014 25 r_work: 0.12263 shift mean: 0.003 shift max: 0.017 26 r_work: 0.12259 shift mean: 0.003 shift max: 0.015 27 r_work: 0.12257 shift mean: 0.002 shift max: 0.013 28 r_work: 0.12255 shift mean: 0.003 shift max: 0.017 29 r_work: 0.12253 shift mean: 0.002 shift max: 0.010 30 r_work: 0.12252 shift mean: 0.002 shift max: 0.012 31 r_work: 0.12249 shift mean: 0.003 shift max: 0.014 32 r_work: 0.12247 shift mean: 0.001 shift max: 0.008 33 r_work: 0.12245 shift mean: 0.002 shift max: 0.010 34 r_work: 0.12240 shift mean: 0.002 shift max: 0.014 35 r_work: 0.12239 shift mean: 0.001 shift max: 0.006 36 r_work: 0.12237 shift mean: 0.002 shift max: 0.009 37 r_work: 0.12234 shift mean: 0.001 shift max: 0.010 38 r_work: 0.12232 shift mean: 0.001 shift max: 0.009 39 r_work: 0.12230 shift mean: 0.001 shift max: 0.009 40 r_work: 0.12227 shift mean: 0.001 shift max: 0.008 41 r_work: 0.12224 shift mean: 0.002 shift max: 0.010 42 r_work: 0.12222 shift mean: 0.001 shift max: 0.007 43 r_work: 0.12220 shift mean: 0.002 shift max: 0.008 44 r_work: 0.12218 shift mean: 0.001 shift max: 0.005 45 r_work: 0.12216 shift mean: 0.001 shift max: 0.007 46 r_work: 0.12213 shift mean: 0.001 shift max: 0.008 47 r_work: 0.12209 shift mean: 0.001 shift max: 0.008 48 r_work: 0.12207 shift mean: 0.001 shift max: 0.006 49 r_work: 0.12203 shift mean: 0.001 shift max: 0.008 50 r_work: 0.12201 shift mean: 0.001 shift max: 0.005 51 r_work: 0.12196 shift mean: 0.002 shift max: 0.008 52 r_work: 0.12193 shift mean: 0.001 shift max: 0.005 53 r_work: 0.12189 shift mean: 0.001 shift max: 0.006 54 r_work: 0.12186 shift mean: 0.001 shift max: 0.005 55 r_work: 0.12184 shift mean: 0.001 shift max: 0.005 56 r_work: 0.12181 shift mean: 0.001 shift max: 0.006 57 r_work: 0.12178 shift mean: 0.001 shift max: 0.006 58 r_work: 0.12175 shift mean: 0.001 shift max: 0.008 59 r_work: 0.12172 shift mean: 0.001 shift max: 0.007 60 r_work: 0.12168 shift mean: 0.001 shift max: 0.008 61 r_work: 0.12165 shift mean: 0.001 shift max: 0.008 62 r_work: 0.12162 shift mean: 0.001 shift max: 0.006 63 r_work: 0.12159 shift mean: 0.002 shift max: 0.009 64 r_work: 0.12156 shift mean: 0.001 shift max: 0.007 65 r_work: 0.12153 shift mean: 0.001 shift max: 0.006 66 r_work: 0.12151 shift mean: 0.001 shift max: 0.006 67 r_work: 0.12148 shift mean: 0.001 shift max: 0.006 68 r_work: 0.12147 shift mean: 0.001 shift max: 0.004 69 r_work: 0.12144 shift mean: 0.001 shift max: 0.006 70 r_work: 0.12143 shift mean: 0.001 shift max: 0.004 71 r_work: 0.12142 shift mean: 0.001 shift max: 0.005 72 r_work: 0.12141 shift mean: 0.001 shift max: 0.006 73 r_work: 0.12139 shift mean: 0.001 shift max: 0.004 74 r_work: 0.12138 shift mean: 0.001 shift max: 0.005 75 r_work: 0.12138 shift mean: 0.001 shift max: 0.006 76 r_work: 0.12137 shift mean: 0.001 shift max: 0.004 77 r_work: 0.12136 shift mean: 0.001 shift max: 0.006 78 r_work: 0.12135 shift mean: 0.001 shift max: 0.004 79 r_work: 0.12134 shift mean: 0.001 shift max: 0.005 80 r_work: 0.12133 shift mean: 0.001 shift max: 0.005 81 r_work: 0.12132 shift mean: 0.001 shift max: 0.005 82 r_work: 0.12131 shift mean: 0.001 shift max: 0.005 83 r_work: 0.12130 shift mean: 0.001 shift max: 0.006 84 r_work: 0.12129 shift mean: 0.001 shift max: 0.004 85 r_work: 0.12128 shift mean: 0.001 shift max: 0.005 86 r_work: 0.12127 shift mean: 0.001 shift max: 0.004 87 r_work: 0.12126 shift mean: 0.001 shift max: 0.005 88 r_work: 0.12125 shift mean: 0.001 shift max: 0.005 89 r_work: 0.12124 shift mean: 0.001 shift max: 0.005 90 r_work: 0.12123 shift mean: 0.001 shift max: 0.005 91 r_work: 0.12122 shift mean: 0.001 shift max: 0.004 92 r_work: 0.12122 shift mean: 0.001 shift max: 0.005 93 r_work: 0.12121 shift mean: 0.001 shift max: 0.005 94 r_work: 0.12120 shift mean: 0.001 shift max: 0.004 95 r_work: 0.12120 shift mean: 0.001 shift max: 0.005 96 r_work: 0.12120 shift mean: 0.001 shift max: 0.004 97 r_work: 0.12119 shift mean: 0.001 shift max: 0.005 98 r_work: 0.12119 shift mean: 0.001 shift max: 0.005 99 r_work: 0.12119 shift mean: 0.001 shift max: 0.005 100 r_work: 0.12118 shift mean: 0.001 shift max: 0.005 101 0: Rw: 0.1212 Rf: 0.1415 Rf-Rw: 0.0204 bond: 0.035 angle: 2.87 clash: 4.5 rota: 0.69 rama: f: 98.77 o: 0.00 Z: -0.83 cb: 1.96 shift start/prev: 0.101 0.100 rws(prev): 1.000 rws: 1.000 n_fev: 101 0: Rw: 0.1212 Rf: 0.1415 Rf-Rw: 0.0204 bond: 0.035 angle: 2.87 clash: 4.5 rota: 0.69 rama: f: 98.77 o: 0.00 Z: -0.83 cb: 1.96 shift start/prev: 0.101 0.100 rws(prev): 1.000 rws: 1.500 n_fev: 101 (NEXT) r_work: 0.12448 shift mean: 0.000 shift max: 0.000 1 r_work: 0.12563 shift mean: 0.015 shift max: 0.065 2 r_work: 0.12521 shift mean: 0.002 shift max: 0.027 3 r_work: 0.12486 shift mean: 0.002 shift max: 0.011 4 r_work: 0.12454 shift mean: 0.003 shift max: 0.015 5 r_work: 0.12430 shift mean: 0.004 shift max: 0.018 6 r_work: 0.12410 shift mean: 0.004 shift max: 0.019 7 r_work: 0.12399 shift mean: 0.004 shift max: 0.018 8 r_work: 0.12390 shift mean: 0.004 shift max: 0.026 9 r_work: 0.12383 shift mean: 0.004 shift max: 0.014 10 r_work: 0.12379 shift mean: 0.004 shift max: 0.015 11 r_work: 0.12371 shift mean: 0.004 shift max: 0.015 12 r_work: 0.12362 shift mean: 0.004 shift max: 0.016 13 r_work: 0.12352 shift mean: 0.004 shift max: 0.016 14 r_work: 0.12342 shift mean: 0.003 shift max: 0.014 15 r_work: 0.12334 shift mean: 0.004 shift max: 0.015 16 r_work: 0.12324 shift mean: 0.004 shift max: 0.015 17 r_work: 0.12319 shift mean: 0.003 shift max: 0.013 18 r_work: 0.12311 shift mean: 0.004 shift max: 0.025 19 r_work: 0.12307 shift mean: 0.002 shift max: 0.011 20 r_work: 0.12302 shift mean: 0.003 shift max: 0.014 21 r_work: 0.12296 shift mean: 0.004 shift max: 0.018 22 r_work: 0.12293 shift mean: 0.003 shift max: 0.014 23 r_work: 0.12290 shift mean: 0.003 shift max: 0.015 24 r_work: 0.12290 shift mean: 0.003 shift max: 0.017 25 r_work: 0.12289 shift mean: 0.002 shift max: 0.010 26 r_work: 0.12288 shift mean: 0.002 shift max: 0.013 27 r_work: 0.12287 shift mean: 0.002 shift max: 0.009 28 r_work: 0.12285 shift mean: 0.002 shift max: 0.011 29 r_work: 0.12282 shift mean: 0.002 shift max: 0.010 30 r_work: 0.12279 shift mean: 0.001 shift max: 0.008 31 r_work: 0.12277 shift mean: 0.001 shift max: 0.009 32 r_work: 0.12274 shift mean: 0.002 shift max: 0.011 33 r_work: 0.12273 shift mean: 0.001 shift max: 0.005 34 r_work: 0.12270 shift mean: 0.001 shift max: 0.008 35 r_work: 0.12268 shift mean: 0.001 shift max: 0.006 36 r_work: 0.12266 shift mean: 0.001 shift max: 0.008 37 r_work: 0.12263 shift mean: 0.001 shift max: 0.007 38 r_work: 0.12260 shift mean: 0.001 shift max: 0.007 39 r_work: 0.12257 shift mean: 0.001 shift max: 0.008 40 r_work: 0.12255 shift mean: 0.002 shift max: 0.012 41 r_work: 0.12253 shift mean: 0.001 shift max: 0.005 42 r_work: 0.12250 shift mean: 0.001 shift max: 0.006 43 r_work: 0.12246 shift mean: 0.002 shift max: 0.008 44 r_work: 0.12244 shift mean: 0.001 shift max: 0.006 45 r_work: 0.12240 shift mean: 0.002 shift max: 0.007 46 r_work: 0.12237 shift mean: 0.002 shift max: 0.008 47 r_work: 0.12234 shift mean: 0.002 shift max: 0.007 48 r_work: 0.12230 shift mean: 0.002 shift max: 0.009 49 r_work: 0.12227 shift mean: 0.001 shift max: 0.006 50 r_work: 0.12224 shift mean: 0.002 shift max: 0.009 51 r_work: 0.12222 shift mean: 0.001 shift max: 0.006 52 r_work: 0.12219 shift mean: 0.001 shift max: 0.006 53 r_work: 0.12215 shift mean: 0.002 shift max: 0.009 54 r_work: 0.12213 shift mean: 0.001 shift max: 0.006 55 r_work: 0.12210 shift mean: 0.001 shift max: 0.006 56 r_work: 0.12207 shift mean: 0.002 shift max: 0.010 57 r_work: 0.12206 shift mean: 0.001 shift max: 0.004 58 r_work: 0.12203 shift mean: 0.001 shift max: 0.007 59 r_work: 0.12201 shift mean: 0.001 shift max: 0.005 60 r_work: 0.12199 shift mean: 0.001 shift max: 0.005 61 r_work: 0.12197 shift mean: 0.001 shift max: 0.007 62 r_work: 0.12195 shift mean: 0.001 shift max: 0.005 63 r_work: 0.12194 shift mean: 0.001 shift max: 0.005 64 r_work: 0.12193 shift mean: 0.002 shift max: 0.008 65 r_work: 0.12192 shift mean: 0.001 shift max: 0.004 66 r_work: 0.12191 shift mean: 0.001 shift max: 0.006 67 r_work: 0.12191 shift mean: 0.001 shift max: 0.005 68 r_work: 0.12190 shift mean: 0.001 shift max: 0.006 69 r_work: 0.12189 shift mean: 0.001 shift max: 0.006 70 r_work: 0.12188 shift mean: 0.001 shift max: 0.005 71 r_work: 0.12188 shift mean: 0.001 shift max: 0.006 72 r_work: 0.12187 shift mean: 0.001 shift max: 0.004 73 r_work: 0.12187 shift mean: 0.001 shift max: 0.006 74 r_work: 0.12186 shift mean: 0.001 shift max: 0.005 75 r_work: 0.12186 shift mean: 0.001 shift max: 0.005 76 r_work: 0.12185 shift mean: 0.001 shift max: 0.006 77 r_work: 0.12184 shift mean: 0.001 shift max: 0.006 78 r_work: 0.12184 shift mean: 0.001 shift max: 0.005 79 r_work: 0.12183 shift mean: 0.001 shift max: 0.006 80 r_work: 0.12183 shift mean: 0.001 shift max: 0.005 81 r_work: 0.12182 shift mean: 0.001 shift max: 0.007 82 r_work: 0.12182 shift mean: 0.001 shift max: 0.005 83 r_work: 0.12182 shift mean: 0.001 shift max: 0.006 84 r_work: 0.12181 shift mean: 0.001 shift max: 0.005 85 r_work: 0.12182 shift mean: 0.001 shift max: 0.007 86 r_work: 0.12181 shift mean: 0.001 shift max: 0.004 87 r_work: 0.12180 shift mean: 0.001 shift max: 0.006 88 r_work: 0.12179 shift mean: 0.001 shift max: 0.004 89 r_work: 0.12179 shift mean: 0.001 shift max: 0.006 90 r_work: 0.12179 shift mean: 0.001 shift max: 0.005 91 r_work: 0.12178 shift mean: 0.001 shift max: 0.005 92 r_work: 0.12178 shift mean: 0.001 shift max: 0.004 93 r_work: 0.12177 shift mean: 0.001 shift max: 0.005 94 r_work: 0.12176 shift mean: 0.001 shift max: 0.004 95 r_work: 0.12175 shift mean: 0.001 shift max: 0.005 96 r_work: 0.12175 shift mean: 0.001 shift max: 0.004 97 r_work: 0.12174 shift mean: 0.001 shift max: 0.004 98 r_work: 0.12173 shift mean: 0.001 shift max: 0.006 99 r_work: 0.12173 shift mean: 0.001 shift max: 0.005 100 r_work: 0.12172 shift mean: 0.001 shift max: 0.006 101 1: Rw: 0.1217 Rf: 0.1417 Rf-Rw: 0.0199 bond: 0.032 angle: 2.71 clash: 4.8 rota: 0.69 rama: f: 98.77 o: 0.00 Z: -0.82 cb: 1.31 shift start/prev: 0.105 0.017 rws(prev): 1.500 rws: 1.500 n_fev: 101 1: Rw: 0.1217 Rf: 0.1417 Rf-Rw: 0.0199 bond: 0.032 angle: 2.71 clash: 4.8 rota: 0.69 rama: f: 98.77 o: 0.00 Z: -0.82 cb: 1.31 shift start/prev: 0.105 0.017 rws(prev): 1.500 rws: 2.250 n_fev: 101 (NEXT) r_work: 0.12448 shift mean: 0.000 shift max: 0.000 1 r_work: 0.12521 shift mean: 0.015 shift max: 0.055 2 r_work: 0.12495 shift mean: 0.003 shift max: 0.032 3 r_work: 0.12487 shift mean: 0.004 shift max: 0.016 4 r_work: 0.12477 shift mean: 0.005 shift max: 0.033 5 r_work: 0.12466 shift mean: 0.004 shift max: 0.018 6 r_work: 0.12454 shift mean: 0.004 shift max: 0.031 7 r_work: 0.12441 shift mean: 0.004 shift max: 0.018 8 r_work: 0.12427 shift mean: 0.004 shift max: 0.013 9 r_work: 0.12410 shift mean: 0.004 shift max: 0.018 10 r_work: 0.12394 shift mean: 0.004 shift max: 0.025 11 r_work: 0.12383 shift mean: 0.003 shift max: 0.010 12 r_work: 0.12373 shift mean: 0.004 shift max: 0.024 13 r_work: 0.12362 shift mean: 0.003 shift max: 0.013 14 r_work: 0.12353 shift mean: 0.004 shift max: 0.021 15 r_work: 0.12346 shift mean: 0.003 shift max: 0.014 16 r_work: 0.12338 shift mean: 0.004 shift max: 0.026 17 r_work: 0.12334 shift mean: 0.003 shift max: 0.013 18 r_work: 0.12329 shift mean: 0.003 shift max: 0.014 19 r_work: 0.12327 shift mean: 0.003 shift max: 0.016 20 r_work: 0.12323 shift mean: 0.003 shift max: 0.014 21 r_work: 0.12323 shift mean: 0.003 shift max: 0.013 22 r_work: 0.12322 shift mean: 0.002 shift max: 0.017 23 r_work: 0.12321 shift mean: 0.002 shift max: 0.010 24 r_work: 0.12324 shift mean: 0.002 shift max: 0.020 25 r_work: 0.12323 shift mean: 0.001 shift max: 0.007 26 r_work: 0.12320 shift mean: 0.001 shift max: 0.007 27 r_work: 0.12318 shift mean: 0.002 shift max: 0.009 28 r_work: 0.12315 shift mean: 0.001 shift max: 0.007 29 r_work: 0.12313 shift mean: 0.001 shift max: 0.008 30 r_work: 0.12309 shift mean: 0.001 shift max: 0.012 31 r_work: 0.12307 shift mean: 0.001 shift max: 0.007 32 r_work: 0.12305 shift mean: 0.002 shift max: 0.012 33 r_work: 0.12303 shift mean: 0.001 shift max: 0.006 34 r_work: 0.12301 shift mean: 0.001 shift max: 0.008 35 r_work: 0.12298 shift mean: 0.002 shift max: 0.010 36 r_work: 0.12295 shift mean: 0.001 shift max: 0.008 37 r_work: 0.12293 shift mean: 0.002 shift max: 0.009 38 r_work: 0.12290 shift mean: 0.002 shift max: 0.012 39 r_work: 0.12288 shift mean: 0.001 shift max: 0.006 40 r_work: 0.12287 shift mean: 0.002 shift max: 0.013 41 r_work: 0.12285 shift mean: 0.001 shift max: 0.007 42 r_work: 0.12283 shift mean: 0.002 shift max: 0.008 43 r_work: 0.12280 shift mean: 0.002 shift max: 0.009 44 r_work: 0.12277 shift mean: 0.002 shift max: 0.007 45 r_work: 0.12274 shift mean: 0.002 shift max: 0.007 46 r_work: 0.12271 shift mean: 0.002 shift max: 0.011 47 r_work: 0.12269 shift mean: 0.001 shift max: 0.005 48 r_work: 0.12267 shift mean: 0.001 shift max: 0.006 49 r_work: 0.12266 shift mean: 0.001 shift max: 0.006 50 r_work: 0.12265 shift mean: 0.002 shift max: 0.009 51 r_work: 0.12263 shift mean: 0.001 shift max: 0.005 52 r_work: 0.12262 shift mean: 0.001 shift max: 0.006 53 r_work: 0.12260 shift mean: 0.001 shift max: 0.006 54 r_work: 0.12260 shift mean: 0.002 shift max: 0.013 55 r_work: 0.12259 shift mean: 0.001 shift max: 0.005 56 r_work: 0.12258 shift mean: 0.002 shift max: 0.008 57 r_work: 0.12256 shift mean: 0.001 shift max: 0.007 58 r_work: 0.12254 shift mean: 0.001 shift max: 0.008 59 r_work: 0.12253 shift mean: 0.001 shift max: 0.008 60 r_work: 0.12252 shift mean: 0.001 shift max: 0.007 61 r_work: 0.12252 shift mean: 0.001 shift max: 0.006 62 r_work: 0.12251 shift mean: 0.002 shift max: 0.008 63 r_work: 0.12252 shift mean: 0.001 shift max: 0.005 64 r_work: 0.12251 shift mean: 0.001 shift max: 0.008 65 r_work: 0.12251 shift mean: 0.001 shift max: 0.007 66 r_work: 0.12250 shift mean: 0.001 shift max: 0.007 67 r_work: 0.12251 shift mean: 0.002 shift max: 0.010 68 r_work: 0.12251 shift mean: 0.001 shift max: 0.007 69 r_work: 0.12251 shift mean: 0.001 shift max: 0.008 70 r_work: 0.12251 shift mean: 0.001 shift max: 0.007 71 r_work: 0.12251 shift mean: 0.001 shift max: 0.007 72 r_work: 0.12251 shift mean: 0.001 shift max: 0.008 73 r_work: 0.12252 shift mean: 0.001 shift max: 0.006 74 r_work: 0.12251 shift mean: 0.001 shift max: 0.007 75 r_work: 0.12251 shift mean: 0.001 shift max: 0.007 76 r_work: 0.12251 shift mean: 0.001 shift max: 0.007 77 r_work: 0.12250 shift mean: 0.001 shift max: 0.008 78 r_work: 0.12250 shift mean: 0.001 shift max: 0.006 79 r_work: 0.12249 shift mean: 0.001 shift max: 0.008 80 r_work: 0.12248 shift mean: 0.001 shift max: 0.008 81 r_work: 0.12247 shift mean: 0.001 shift max: 0.008 82 r_work: 0.12246 shift mean: 0.001 shift max: 0.007 83 r_work: 0.12246 shift mean: 0.001 shift max: 0.007 84 r_work: 0.12245 shift mean: 0.001 shift max: 0.009 85 r_work: 0.12244 shift mean: 0.001 shift max: 0.007 86 r_work: 0.12243 shift mean: 0.001 shift max: 0.009 87 r_work: 0.12243 shift mean: 0.001 shift max: 0.008 88 r_work: 0.12242 shift mean: 0.001 shift max: 0.008 89 r_work: 0.12241 shift mean: 0.001 shift max: 0.008 90 r_work: 0.12240 shift mean: 0.001 shift max: 0.007 91 r_work: 0.12240 shift mean: 0.001 shift max: 0.007 92 r_work: 0.12238 shift mean: 0.001 shift max: 0.008 93 r_work: 0.12238 shift mean: 0.001 shift max: 0.007 94 r_work: 0.12238 shift mean: 0.001 shift max: 0.007 95 r_work: 0.12237 shift mean: 0.001 shift max: 0.007 96 r_work: 0.12236 shift mean: 0.001 shift max: 0.007 97 r_work: 0.12237 shift mean: 0.001 shift max: 0.008 98 r_work: 0.12236 shift mean: 0.001 shift max: 0.006 99 r_work: 0.12236 shift mean: 0.001 shift max: 0.006 100 r_work: 0.12235 shift mean: 0.001 shift max: 0.007 101 2: Rw: 0.1224 Rf: 0.1415 Rf-Rw: 0.0191 bond: 0.029 angle: 2.58 clash: 4.1 rota: 0.69 rama: f: 98.77 o: 0.00 Z: -0.84 cb: 1.31 shift start/prev: 0.112 0.022 rws(prev): 2.250 rws: 2.250 n_fev: 101 Optimal weight found. Stopping weight search. Best Rfree from above: 0.1224 Best restraints scale: 2.25 Best Rwork, Rfree (at refinement start): 0.1222 0.1413 At refinement start Rw: 0.1222 Rf: 0.1413 Rf-Rw: 0.0192 bond: 0.029 angle: 2.58 clash: 4.1 rota: 0.69 rama: f: 98.77 o: 0.00 Z: -0.84 cb: 1.31 shift start/prev: 0.112 0.000 Refinement: r_work: 0.12217 shift mean: 0.000 shift max: 0.000 1 r_work: 0.12531 shift mean: 0.007 shift max: 0.200 2 r_work: 0.12531 shift mean: 0.000 shift max: 0.000 3 r_work: 0.12419 shift mean: 0.001 shift max: 0.039 4 r_work: 0.12335 shift mean: 0.001 shift max: 0.038 5 r_work: 0.12287 shift mean: 0.001 shift max: 0.027 6 r_work: 0.12258 shift mean: 0.001 shift max: 0.020 7 r_work: 0.12240 shift mean: 0.000 shift max: 0.016 8 r_work: 0.12229 shift mean: 0.000 shift max: 0.012 9 r_work: 0.12222 shift mean: 0.000 shift max: 0.010 10 r_work: 0.12218 shift mean: 0.000 shift max: 0.008 11 r_work: 0.12215 shift mean: 0.000 shift max: 0.006 12 r_work: 0.12213 shift mean: 0.000 shift max: 0.004 13 r_work: 0.12212 shift mean: 0.000 shift max: 0.005 14 r_work: 0.12211 shift mean: 0.000 shift max: 0.003 15 r_work: 0.12211 shift mean: 0.000 shift max: 0.002 16 r_work: 0.12210 shift mean: 0.000 shift max: 0.002 17 r_work: 0.12210 shift mean: 0.000 shift max: 0.002 18 r_work: 0.12210 shift mean: 0.000 shift max: 0.002 19 r_work: 0.12210 shift mean: 0.000 shift max: 0.001 20 r_work: 0.12211 shift mean: 0.000 shift max: 0.001 21 r_work: 0.12211 shift mean: 0.000 shift max: 0.001 22 r_work: 0.12211 shift mean: 0.000 shift max: 0.001 23 r_work: 0.12211 shift mean: 0.000 shift max: 0.001 24 r_work: 0.12212 shift mean: 0.000 shift max: 0.002 25 r_work: 0.12212 shift mean: 0.000 shift max: 0.002 26 r_work: 0.12212 shift mean: 0.000 shift max: 0.004 27 r_work: 0.12213 shift mean: 0.001 shift max: 0.005 28 r_work: 0.12214 shift mean: 0.001 shift max: 0.005 29 r_work: 0.12214 shift mean: 0.001 shift max: 0.007 30 r_work: 0.12214 shift mean: 0.001 shift max: 0.006 31 r_work: 0.12213 shift mean: 0.001 shift max: 0.007 32 r_work: 0.12213 shift mean: 0.001 shift max: 0.005 33 r_work: 0.12212 shift mean: 0.001 shift max: 0.005 34 r_work: 0.12212 shift mean: 0.001 shift max: 0.004 35 r_work: 0.12211 shift mean: 0.001 shift max: 0.004 36 r_work: 0.12210 shift mean: 0.000 shift max: 0.004 37 r_work: 0.12210 shift mean: 0.001 shift max: 0.005 38 r_work: 0.12209 shift mean: 0.001 shift max: 0.004 39 r_work: 0.12208 shift mean: 0.001 shift max: 0.006 40 r_work: 0.12208 shift mean: 0.001 shift max: 0.006 41 r_work: 0.12208 shift mean: 0.001 shift max: 0.007 42 r_work: 0.12207 shift mean: 0.001 shift max: 0.007 43 r_work: 0.12207 shift mean: 0.001 shift max: 0.009 44 r_work: 0.12207 shift mean: 0.001 shift max: 0.009 45 r_work: 0.12208 shift mean: 0.001 shift max: 0.011 46 r_work: 0.12208 shift mean: 0.001 shift max: 0.011 47 r_work: 0.12208 shift mean: 0.001 shift max: 0.010 48 r_work: 0.12209 shift mean: 0.001 shift max: 0.010 49 r_work: 0.12209 shift mean: 0.001 shift max: 0.008 50 r_work: 0.12209 shift mean: 0.001 shift max: 0.009 51 r_work: 0.12210 shift mean: 0.001 shift max: 0.009 52 0: Rw: 0.1221 Rf: 0.1416 Rf-Rw: 0.0195 bond: 0.029 angle: 2.60 clash: 4.5 rota: 0.69 rama: f: 98.77 o: 0.00 Z: -0.85 cb: 1.31 shift start/prev: 0.117 0.020 n_fev: 52 r_work: 0.12210 shift mean: 0.000 shift max: 0.000 1 r_work: 0.12549 shift mean: 0.009 shift max: 0.200 2 r_work: 0.12549 shift mean: 0.000 shift max: 0.000 3 r_work: 0.12432 shift mean: 0.002 shift max: 0.039 4 r_work: 0.12341 shift mean: 0.001 shift max: 0.039 5 r_work: 0.12292 shift mean: 0.001 shift max: 0.027 6 r_work: 0.12261 shift mean: 0.001 shift max: 0.021 7 r_work: 0.12241 shift mean: 0.001 shift max: 0.015 8 r_work: 0.12230 shift mean: 0.000 shift max: 0.012 9 r_work: 0.12222 shift mean: 0.000 shift max: 0.010 10 r_work: 0.12217 shift mean: 0.000 shift max: 0.007 11 r_work: 0.12213 shift mean: 0.000 shift max: 0.007 12 r_work: 0.12212 shift mean: 0.000 shift max: 0.005 13 r_work: 0.12210 shift mean: 0.000 shift max: 0.004 14 r_work: 0.12209 shift mean: 0.000 shift max: 0.003 15 r_work: 0.12209 shift mean: 0.000 shift max: 0.003 16 r_work: 0.12209 shift mean: 0.000 shift max: 0.002 17 r_work: 0.12208 shift mean: 0.000 shift max: 0.002 18 r_work: 0.12208 shift mean: 0.000 shift max: 0.001 19 r_work: 0.12208 shift mean: 0.000 shift max: 0.001 20 r_work: 0.12208 shift mean: 0.000 shift max: 0.002 21 r_work: 0.12208 shift mean: 0.000 shift max: 0.001 22 r_work: 0.12208 shift mean: 0.000 shift max: 0.001 23 r_work: 0.12208 shift mean: 0.000 shift max: 0.002 24 r_work: 0.12208 shift mean: 0.000 shift max: 0.002 25 r_work: 0.12207 shift mean: 0.000 shift max: 0.002 26 r_work: 0.12207 shift mean: 0.000 shift max: 0.003 27 r_work: 0.12207 shift mean: 0.000 shift max: 0.003 28 r_work: 0.12207 shift mean: 0.000 shift max: 0.003 29 r_work: 0.12206 shift mean: 0.000 shift max: 0.004 30 r_work: 0.12206 shift mean: 0.000 shift max: 0.005 31 r_work: 0.12205 shift mean: 0.001 shift max: 0.006 32 r_work: 0.12205 shift mean: 0.001 shift max: 0.007 33 r_work: 0.12204 shift mean: 0.001 shift max: 0.005 34 r_work: 0.12204 shift mean: 0.001 shift max: 0.005 35 r_work: 0.12204 shift mean: 0.001 shift max: 0.005 36 r_work: 0.12204 shift mean: 0.001 shift max: 0.004 37 r_work: 0.12203 shift mean: 0.001 shift max: 0.004 38 r_work: 0.12203 shift mean: 0.000 shift max: 0.004 39 r_work: 0.12203 shift mean: 0.000 shift max: 0.004 40 r_work: 0.12203 shift mean: 0.000 shift max: 0.004 41 r_work: 0.12203 shift mean: 0.001 shift max: 0.006 42 r_work: 0.12203 shift mean: 0.000 shift max: 0.005 43 r_work: 0.12204 shift mean: 0.001 shift max: 0.007 44 r_work: 0.12204 shift mean: 0.001 shift max: 0.008 45 r_work: 0.12204 shift mean: 0.000 shift max: 0.007 46 r_work: 0.12204 shift mean: 0.000 shift max: 0.006 47 r_work: 0.12204 shift mean: 0.000 shift max: 0.006 48 r_work: 0.12204 shift mean: 0.001 shift max: 0.007 49 r_work: 0.12204 shift mean: 0.001 shift max: 0.008 50 r_work: 0.12204 shift mean: 0.001 shift max: 0.012 51 r_work: 0.12205 shift mean: 0.001 shift max: 0.016 52 1: Rw: 0.1221 Rf: 0.1413 Rf-Rw: 0.0193 bond: 0.029 angle: 2.59 clash: 4.1 rota: 0.69 rama: f: 98.77 o: 0.00 Z: -0.87 cb: 1.31 shift start/prev: 0.121 0.013 n_fev: 52 r_work: 0.12205 shift mean: 0.000 shift max: 0.000 1 r_work: 0.12747 shift mean: 0.012 shift max: 0.200 2 r_work: 0.12747 shift mean: 0.000 shift max: 0.000 3 r_work: 0.12559 shift mean: 0.002 shift max: 0.040 4 r_work: 0.12421 shift mean: 0.002 shift max: 0.041 5 r_work: 0.12337 shift mean: 0.001 shift max: 0.026 6 r_work: 0.12285 shift mean: 0.001 shift max: 0.020 7 r_work: 0.12254 shift mean: 0.001 shift max: 0.015 8 r_work: 0.12234 shift mean: 0.001 shift max: 0.012 9 r_work: 0.12221 shift mean: 0.001 shift max: 0.009 10 r_work: 0.12213 shift mean: 0.000 shift max: 0.008 11 r_work: 0.12208 shift mean: 0.000 shift max: 0.006 12 r_work: 0.12206 shift mean: 0.000 shift max: 0.005 13 r_work: 0.12204 shift mean: 0.000 shift max: 0.004 14 r_work: 0.12203 shift mean: 0.000 shift max: 0.003 15 r_work: 0.12202 shift mean: 0.000 shift max: 0.003 16 r_work: 0.12201 shift mean: 0.000 shift max: 0.003 17 r_work: 0.12201 shift mean: 0.000 shift max: 0.002 18 r_work: 0.12201 shift mean: 0.000 shift max: 0.002 19 r_work: 0.12201 shift mean: 0.000 shift max: 0.001 20 r_work: 0.12201 shift mean: 0.000 shift max: 0.001 21 r_work: 0.12201 shift mean: 0.000 shift max: 0.002 22 r_work: 0.12201 shift mean: 0.000 shift max: 0.002 23 r_work: 0.12201 shift mean: 0.000 shift max: 0.001 24 r_work: 0.12201 shift mean: 0.000 shift max: 0.002 25 r_work: 0.12201 shift mean: 0.000 shift max: 0.002 26 r_work: 0.12202 shift mean: 0.000 shift max: 0.003 27 r_work: 0.12202 shift mean: 0.000 shift max: 0.003 28 r_work: 0.12202 shift mean: 0.000 shift max: 0.003 29 r_work: 0.12202 shift mean: 0.000 shift max: 0.004 30 r_work: 0.12202 shift mean: 0.000 shift max: 0.004 31 r_work: 0.12202 shift mean: 0.000 shift max: 0.004 32 r_work: 0.12202 shift mean: 0.000 shift max: 0.005 33 r_work: 0.12202 shift mean: 0.000 shift max: 0.006 34 r_work: 0.12202 shift mean: 0.001 shift max: 0.009 35 r_work: 0.12202 shift mean: 0.001 shift max: 0.008 36 r_work: 0.12202 shift mean: 0.001 shift max: 0.009 37 r_work: 0.12202 shift mean: 0.000 shift max: 0.007 38 r_work: 0.12202 shift mean: 0.000 shift max: 0.005 39 r_work: 0.12202 shift mean: 0.000 shift max: 0.005 40 r_work: 0.12202 shift mean: 0.000 shift max: 0.004 41 r_work: 0.12202 shift mean: 0.000 shift max: 0.004 42 r_work: 0.12202 shift mean: 0.000 shift max: 0.004 43 r_work: 0.12202 shift mean: 0.000 shift max: 0.004 44 r_work: 0.12202 shift mean: 0.000 shift max: 0.004 45 r_work: 0.12202 shift mean: 0.000 shift max: 0.004 46 r_work: 0.12202 shift mean: 0.000 shift max: 0.005 47 r_work: 0.12202 shift mean: 0.000 shift max: 0.005 48 r_work: 0.12202 shift mean: 0.000 shift max: 0.004 49 r_work: 0.12202 shift mean: 0.000 shift max: 0.006 50 r_work: 0.12202 shift mean: 0.000 shift max: 0.006 51 r_work: 0.12202 shift mean: 0.001 shift max: 0.008 52 2: Rw: 0.1220 Rf: 0.1415 Rf-Rw: 0.0195 bond: 0.029 angle: 2.60 clash: 4.1 rota: 0.69 rama: f: 98.77 o: 0.00 Z: -0.87 cb: 1.31 shift start/prev: 0.125 0.010 n_fev: 52 r_work: 0.12202 shift mean: 0.000 shift max: 0.000 1 r_work: 0.12551 shift mean: 0.008 shift max: 0.200 2 r_work: 0.12551 shift mean: 0.000 shift max: 0.000 3 r_work: 0.12436 shift mean: 0.002 shift max: 0.039 4 r_work: 0.12350 shift mean: 0.001 shift max: 0.037 5 r_work: 0.12299 shift mean: 0.001 shift max: 0.028 6 r_work: 0.12268 shift mean: 0.001 shift max: 0.020 7 r_work: 0.12245 shift mean: 0.001 shift max: 0.016 8 r_work: 0.12232 shift mean: 0.000 shift max: 0.012 9 r_work: 0.12223 shift mean: 0.000 shift max: 0.010 10 r_work: 0.12217 shift mean: 0.000 shift max: 0.008 11 r_work: 0.12212 shift mean: 0.000 shift max: 0.006 12 r_work: 0.12210 shift mean: 0.000 shift max: 0.005 13 r_work: 0.12208 shift mean: 0.000 shift max: 0.004 14 r_work: 0.12206 shift mean: 0.000 shift max: 0.003 15 r_work: 0.12205 shift mean: 0.000 shift max: 0.003 16 r_work: 0.12204 shift mean: 0.000 shift max: 0.002 17 r_work: 0.12203 shift mean: 0.000 shift max: 0.003 18 r_work: 0.12203 shift mean: 0.000 shift max: 0.001 19 r_work: 0.12203 shift mean: 0.000 shift max: 0.002 20 r_work: 0.12203 shift mean: 0.000 shift max: 0.002 21 r_work: 0.12202 shift mean: 0.000 shift max: 0.002 22 r_work: 0.12202 shift mean: 0.000 shift max: 0.001 23 r_work: 0.12202 shift mean: 0.000 shift max: 0.002 24 r_work: 0.12202 shift mean: 0.000 shift max: 0.002 25 r_work: 0.12202 shift mean: 0.000 shift max: 0.003 26 r_work: 0.12202 shift mean: 0.000 shift max: 0.003 27 r_work: 0.12202 shift mean: 0.000 shift max: 0.003 28 r_work: 0.12201 shift mean: 0.000 shift max: 0.004 29 r_work: 0.12201 shift mean: 0.000 shift max: 0.003 30 r_work: 0.12201 shift mean: 0.000 shift max: 0.005 31 r_work: 0.12201 shift mean: 0.000 shift max: 0.005 32 r_work: 0.12200 shift mean: 0.000 shift max: 0.005 33 r_work: 0.12200 shift mean: 0.000 shift max: 0.007 34 r_work: 0.12200 shift mean: 0.000 shift max: 0.007 35 r_work: 0.12199 shift mean: 0.001 shift max: 0.009 36 r_work: 0.12199 shift mean: 0.001 shift max: 0.013 37 r_work: 0.12199 shift mean: 0.000 shift max: 0.009 38 r_work: 0.12199 shift mean: 0.000 shift max: 0.005 39 r_work: 0.12199 shift mean: 0.000 shift max: 0.004 40 r_work: 0.12199 shift mean: 0.000 shift max: 0.003 41 r_work: 0.12199 shift mean: 0.000 shift max: 0.003 42 r_work: 0.12199 shift mean: 0.000 shift max: 0.004 43 r_work: 0.12200 shift mean: 0.000 shift max: 0.004 44 r_work: 0.12200 shift mean: 0.000 shift max: 0.004 45 r_work: 0.12200 shift mean: 0.000 shift max: 0.004 46 r_work: 0.12200 shift mean: 0.000 shift max: 0.003 47 r_work: 0.12200 shift mean: 0.000 shift max: 0.003 48 r_work: 0.12200 shift mean: 0.000 shift max: 0.004 49 r_work: 0.12200 shift mean: 0.000 shift max: 0.004 50 r_work: 0.12200 shift mean: 0.000 shift max: 0.005 51 r_work: 0.12200 shift mean: 0.000 shift max: 0.007 52 3: Rw: 0.1220 Rf: 0.1414 Rf-Rw: 0.0194 bond: 0.029 angle: 2.60 clash: 4.1 rota: 0.69 rama: f: 98.77 o: 0.00 Z: -0.86 cb: 1.31 shift start/prev: 0.127 0.008 n_fev: 52 r_work: 0.12200 shift mean: 0.000 shift max: 0.000 1 r_work: 0.12444 shift mean: 0.005 shift max: 0.200 2 r_work: 0.12444 shift mean: 0.000 shift max: 0.000 3 r_work: 0.12354 shift mean: 0.001 shift max: 0.037 4 r_work: 0.12285 shift mean: 0.001 shift max: 0.039 5 r_work: 0.12250 shift mean: 0.001 shift max: 0.026 6 r_work: 0.12229 shift mean: 0.000 shift max: 0.019 7 r_work: 0.12216 shift mean: 0.000 shift max: 0.015 8 r_work: 0.12209 shift mean: 0.000 shift max: 0.011 9 r_work: 0.12204 shift mean: 0.000 shift max: 0.009 10 r_work: 0.12202 shift mean: 0.000 shift max: 0.007 11 r_work: 0.12200 shift mean: 0.000 shift max: 0.006 12 r_work: 0.12199 shift mean: 0.000 shift max: 0.005 13 r_work: 0.12198 shift mean: 0.000 shift max: 0.003 14 r_work: 0.12198 shift mean: 0.000 shift max: 0.003 15 r_work: 0.12198 shift mean: 0.000 shift max: 0.002 16 r_work: 0.12198 shift mean: 0.000 shift max: 0.002 17 r_work: 0.12198 shift mean: 0.000 shift max: 0.002 18 r_work: 0.12198 shift mean: 0.000 shift max: 0.001 19 r_work: 0.12198 shift mean: 0.000 shift max: 0.001 20 r_work: 0.12198 shift mean: 0.000 shift max: 0.001 21 r_work: 0.12198 shift mean: 0.000 shift max: 0.001 22 r_work: 0.12198 shift mean: 0.000 shift max: 0.001 23 r_work: 0.12198 shift mean: 0.000 shift max: 0.000 24 r_work: 0.12198 shift mean: 0.000 shift max: 0.000 25 r_work: 0.12198 shift mean: 0.000 shift max: 0.001 26 r_work: 0.12198 shift mean: 0.000 shift max: 0.001 27 r_work: 0.12198 shift mean: 0.000 shift max: 0.001 28 r_work: 0.12199 shift mean: 0.000 shift max: 0.002 29 r_work: 0.12199 shift mean: 0.000 shift max: 0.002 30 r_work: 0.12200 shift mean: 0.000 shift max: 0.004 31 r_work: 0.12200 shift mean: 0.000 shift max: 0.005 32 r_work: 0.12200 shift mean: 0.000 shift max: 0.003 33 r_work: 0.12200 shift mean: 0.000 shift max: 0.007 34 r_work: 0.12200 shift mean: 0.000 shift max: 0.005 35 r_work: 0.12200 shift mean: 0.000 shift max: 0.005 36 r_work: 0.12200 shift mean: 0.000 shift max: 0.005 37 r_work: 0.12200 shift mean: 0.000 shift max: 0.006 38 r_work: 0.12199 shift mean: 0.000 shift max: 0.005 39 r_work: 0.12200 shift mean: 0.000 shift max: 0.006 40 r_work: 0.12199 shift mean: 0.000 shift max: 0.005 41 r_work: 0.12199 shift mean: 0.000 shift max: 0.006 42 r_work: 0.12199 shift mean: 0.000 shift max: 0.006 43 r_work: 0.12199 shift mean: 0.000 shift max: 0.006 44 r_work: 0.12199 shift mean: 0.000 shift max: 0.006 45 r_work: 0.12199 shift mean: 0.000 shift max: 0.004 46 r_work: 0.12199 shift mean: 0.000 shift max: 0.005 47 r_work: 0.12199 shift mean: 0.000 shift max: 0.004 48 r_work: 0.12199 shift mean: 0.000 shift max: 0.005 49 r_work: 0.12199 shift mean: 0.000 shift max: 0.005 50 r_work: 0.12199 shift mean: 0.001 shift max: 0.006 51 r_work: 0.12199 shift mean: 0.000 shift max: 0.005 52 4: Rw: 0.1220 Rf: 0.1415 Rf-Rw: 0.0195 bond: 0.029 angle: 2.60 clash: 4.1 rota: 0.69 rama: f: 98.77 o: 0.00 Z: -0.86 cb: 1.31 shift start/prev: 0.130 0.008 n_fev: 52 At refinement end: Rw: 0.1220 Rf: 0.1415 Rf-Rw: 0.0195 bond: 0.029 angle: 2.60 clash: 4.1 rota: 0.69 rama: f: 98.77 o: 0.00 Z: -0.86 cb: 1.31 shift start/prev: 0.130 0.008 Best Rwork, Rfree (after refinement): 0.1220 0.1415 See 1TT8_refined.pdb in pdb folder. =============================================================================== Job complete usr+sys time: 1609.62 seconds wall clock time: 19 minutes 58.21 seconds (1198.21 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)