Starting qr.refine on Tue May 21 00:04:40 2024 by afonine =============================================================================== Processing files: ------------------------------------------------------------------------------- Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1m10/1m10.mtz Found model, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1m10.pdb Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- mode=refine restraints=qm engine=aimnet2 clustering=false minimizer=lbfgs number_of_weight_search_cycles=10 number_of_refine_cycles=5 expansion=true use_reduce=False select_within_radius=7 max_iterations_weight=100 max_bond_rmsd=0.01 max_angle_rmsd=1.7 stop_one_found_first_good_weight=False gradient_only=True Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1m10.pdb" } default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1m10.pdb" miller_array { file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1m10/1m10.mtz" } default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1m10/1m10.mtz" } use_reduce = False cluster { clustering = false select_within_radius = 7 } expansion = true quantum { engine_name = mopac *aimnet2 torchani terachem turbomole pyscf orca \ gaussian xtb server } refine { number_of_weight_search_cycles = 10 max_iterations_weight = 100 gradient_only = True max_bond_rmsd = 0.01 stop_one_found_first_good_weight = False } Starting job =============================================================================== Validate inputs: ------------------------------------------------------------------------------- Refinement start **************** ------------------------------------------------------------------------------- Extracting fmodel ***************** start: r(all,work,free)=0.4306 0.4297 0.4500 n_refl.: 10454 re-set all scales: r(all,work,free)=0.4306 0.4297 0.4500 n_refl.: 10454 remove outliers: r(all,work,free)=0.4306 0.4297 0.4492 n_refl.: 10449 bulk-solvent and scaling: r(all,work,free)=0.2567 0.2555 0.2796 n_refl.: 10449 remove outliers: r(all,work,free)=0.2567 0.2555 0.2796 n_refl.: 10449 Resolution Compl Nwork Nfree R_work kiso kani kmask 30.500-14.559 100.00 95 4 0.2247 1313.544 1270.170 2.159 1.070 0.400 14.512-11.594 100.00 95 5 0.1394 1250.139 1242.948 1.815 1.067 0.372 11.568-9.227 100.00 193 11 0.1570 1207.976 1191.744 1.786 1.061 0.370 9.162-7.352 100.00 368 15 0.1944 800.280 793.352 1.731 1.048 0.370 7.349-5.862 100.00 740 33 0.2246 591.707 579.067 1.541 1.032 0.350 5.858-4.671 100.00 1425 79 0.2240 633.937 609.122 1.504 1.003 0.320 4.669-3.723 99.86 2790 156 0.2515 582.397 558.000 1.727 0.957 0.240 3.723-3.092 99.93 4210 230 0.3360 318.006 291.493 1.802 0.895 0.060 Approximation of k_total with k_overall*exp(-b_overall*s**2/4) k_overall=1.6458 b_overall=1.8939 ------------------------------------------------------------------------------- Starting r-factors: ******************* r_work=0.2555 r_free=0.2796 ------------------------------------------------------------------------------- Setting refinement target ************************* ml max_atoms = 50000 debug_rss = False debug = False scattering_table = wk1995 it1992 *n_gaussian electron neutron use_reduce = False cluster { charge_cutoff = 8 clustering = False charge_embedding = False two_buffers = False maxnum_residues_in_cluster = 15 bcc_threshold = 9 select_within_radius = 7 clustering_method = gnc *bcc altloc_method = average *subtract save_clusters = True bond_with_altloc = True re_calculate_rmsd_tolerance = 0.5 } restraints = cctbx *qm expansion = True quantum { engine_name = mopac *aimnet2 torchani terachem turbomole pyscf orca \ gaussian xtb server basis = Auto charge = None method = Auto memory = None nproc = 1 server_url = "http://127.0.0.1:8000" qm_addon = gcp dftd3 gcp-d3 qm_addon_method = None } refine { dry_run = False sf_algorithm = *direct fft refinement_target_name = *ml ls_wunit_k1 mode = opt *refine gtest number_of_macro_cycles = 1 number_of_weight_search_cycles = 10 number_of_refine_cycles = 5 number_of_micro_cycles = 50 data_weight = None skip_weight_search = False adjust_restraints_weight_scale_value = 2 max_iterations_weight = 100 max_iterations_refine = 50 use_ase_lbfgs = False line_search = True stpmax = 0.2 gradient_only = True refine_sites = True refine_adp = False restraints_weight_scale = 1 shake_sites = False use_convergence_test = True max_bond_rmsd = 0.01 max_angle_rmsd = 1.7 stop_one_found_first_good_weight = False max_r_work_r_free_gap = 5 r_tolerance = 0.001 rmsd_tolerance = 0.01 opt_log = False pre_opt = False pre_opt_stpmax = 0.1 pre_opt_iter = 10 pre_opt_switch = 2 pre_opt_gconv = 3000 minimizer = *lbfgs lbfgsb shift_evaluation = max *mean } parallel { method = *multiprocessing slurm pbs sge lsf threading nproc = 1 qsub_command = None } output_file_name_prefix = None output_folder_name = "pdb" rst_file = None dump_gradients = None output { filename = None file_name = None prefix = None suffix = None serial = 0 serial_format = "%03d" target_output_format = None *pdb mmcif overwrite = False } ------------------------------------------------------------------------------- Extracting model **************** Symmetric amino acids flipped Residue "A ASP 681": "OD1" <-> "OD2" Residue "B TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 199": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 228": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Time to flip residues: 0.00s Monomer Library directory: "/net/cci-gpu-00/raid1/scratch1/pavel/phenix/modules/chem_data/mon_lib" Total number of atoms: 7468 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 3250 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 3250 Classifications: {'peptide': 199} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 9, 'TRANS': 189} Chain: "B" Number of atoms: 4218 Number of conformers: 1 Conformer: "" Number of residues, atoms: 267, 4218 Classifications: {'peptide': 267} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 20, 'TRANS': 246} Time building chain proxies: 0.89, per 1000 atoms: 0.12 Number of scatterers: 7468 At special positions: 0 Unit cell: (89.84, 89.84, 124.63, 90, 90, 120) Space group: P 61 (No. 169) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 14 16.00 O 682 8.00 N 628 7.00 C 2366 6.00 H 3778 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, symmetry=0 Simple disulfide: pdb=" SG CYS A 509 " - pdb=" SG CYS A 695 " distance=2.01 Simple disulfide: pdb=" SG CYS B 4 " - pdb=" SG CYS B 17 " distance=2.03 Simple disulfide: pdb=" SG CYS B 209 " - pdb=" SG CYS B 248 " distance=2.02 Simple disulfide: pdb=" SG CYS B 211 " - pdb=" SG CYS B 264 " distance=2.02 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: 1.42 Adding C-beta torsion restraints... Number of C-beta restraints generated: 886 Time building geometry restraints manager: 1.67 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.96 - 1.13: 3777 1.13 - 1.30: 612 1.30 - 1.48: 1440 1.48 - 1.65: 1696 1.65 - 1.83: 19 Bond restraints: 7544 Sorted by residual: bond pdb=" ND1 HIS A 563 " pdb=" CE1 HIS A 563 " ideal model delta sigma weight residual 1.321 1.350 -0.029 1.00e-02 1.00e+04 8.18e+00 bond pdb=" ND1 HIS A 656 " pdb=" CE1 HIS A 656 " ideal model delta sigma weight residual 1.321 1.349 -0.028 1.00e-02 1.00e+04 7.64e+00 bond pdb=" ND1 HIS A 505 " pdb=" CE1 HIS A 505 " ideal model delta sigma weight residual 1.321 1.347 -0.026 1.00e-02 1.00e+04 6.71e+00 bond pdb=" CE1 HIS B 195 " pdb=" NE2 HIS B 195 " ideal model delta sigma weight residual 1.321 1.346 -0.025 1.00e-02 1.00e+04 6.15e+00 bond pdb=" CE1 HIS B 37 " pdb=" NE2 HIS B 37 " ideal model delta sigma weight residual 1.321 1.346 -0.025 1.00e-02 1.00e+04 6.03e+00 ... (remaining 7539 not shown) Histogram of bond angle deviations from ideal: 96.84 - 104.30: 136 104.30 - 111.76: 8186 111.76 - 119.23: 2800 119.23 - 126.69: 2545 126.69 - 134.15: 69 Bond angle restraints: 13736 Sorted by residual: angle pdb=" CA ASP A 688 " pdb=" CB ASP A 688 " pdb=" CG ASP A 688 " ideal model delta sigma weight residual 112.60 107.30 5.30 1.00e+00 1.00e+00 2.81e+01 angle pdb=" CA ASN B 41 " pdb=" CB ASN B 41 " pdb=" CG ASN B 41 " ideal model delta sigma weight residual 112.60 117.88 -5.28 1.00e+00 1.00e+00 2.79e+01 angle pdb=" CA ASP B 18 " pdb=" CB ASP B 18 " pdb=" CG ASP B 18 " ideal model delta sigma weight residual 112.60 117.83 -5.23 1.00e+00 1.00e+00 2.73e+01 angle pdb=" C ALA B 10 " pdb=" CA ALA B 10 " pdb=" CB ALA B 10 " ideal model delta sigma weight residual 110.50 117.20 -6.70 1.50e+00 4.44e-01 2.00e+01 angle pdb=" CD2 HIS A 656 " pdb=" NE2 HIS A 656 " pdb=" CE1 HIS A 656 " ideal model delta sigma weight residual 109.00 105.07 3.93 1.00e+00 1.00e+00 1.54e+01 ... (remaining 13731 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.30: 3257 16.30 - 32.59: 199 32.59 - 48.89: 47 48.89 - 65.19: 29 65.19 - 81.49: 9 Dihedral angle restraints: 3541 sinusoidal: 1982 harmonic: 1559 Sorted by residual: dihedral pdb=" CA SER B 251 " pdb=" C SER B 251 " pdb=" N ASP B 252 " pdb=" CA ASP B 252 " ideal model delta harmonic sigma weight residual -180.00 -155.56 -24.44 0 5.00e+00 4.00e-02 2.39e+01 dihedral pdb=" CA PRO B 27 " pdb=" C PRO B 27 " pdb=" N ASP B 28 " pdb=" CA ASP B 28 " ideal model delta harmonic sigma weight residual 180.00 157.70 22.30 0 5.00e+00 4.00e-02 1.99e+01 dihedral pdb=" CA PRO A 702 " pdb=" C PRO A 702 " pdb=" N PRO A 703 " pdb=" CA PRO A 703 " ideal model delta harmonic sigma weight residual 180.00 158.63 21.37 0 5.00e+00 4.00e-02 1.83e+01 ... (remaining 3538 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.084: 363 0.084 - 0.168: 162 0.168 - 0.252: 59 0.252 - 0.335: 10 0.335 - 0.419: 2 Chirality restraints: 596 Sorted by residual: chirality pdb=" CA ARG B 20 " pdb=" N ARG B 20 " pdb=" C ARG B 20 " pdb=" CB ARG B 20 " both_signs ideal model delta sigma weight residual False 2.51 2.09 0.42 2.00e-01 2.50e+01 4.39e+00 chirality pdb=" CA ASP B 175 " pdb=" N ASP B 175 " pdb=" C ASP B 175 " pdb=" CB ASP B 175 " both_signs ideal model delta sigma weight residual False 2.51 2.12 0.39 2.00e-01 2.50e+01 3.82e+00 chirality pdb=" CA MET B 52 " pdb=" N MET B 52 " pdb=" C MET B 52 " pdb=" CB MET B 52 " both_signs ideal model delta sigma weight residual False 2.51 2.20 0.31 2.00e-01 2.50e+01 2.42e+00 ... (remaining 593 not shown) Planarity restraints: 1091 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG B 56 " -0.327 9.50e-02 1.11e+02 1.86e-01 5.23e+02 pdb=" NE ARG B 56 " -0.025 2.00e-02 2.50e+03 pdb=" CZ ARG B 56 " -0.060 2.00e-02 2.50e+03 pdb=" NH1 ARG B 56 " -0.170 2.00e-02 2.50e+03 pdb=" NH2 ARG B 56 " -0.058 2.00e-02 2.50e+03 pdb="HH11 ARG B 56 " 0.311 2.00e-02 2.50e+03 pdb="HH12 ARG B 56 " -0.193 2.00e-02 2.50e+03 pdb="HH21 ARG B 56 " 0.028 2.00e-02 2.50e+03 pdb="HH22 ARG B 56 " 0.182 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG A 687 " 0.235 9.50e-02 1.11e+02 1.48e-01 3.57e+02 pdb=" NE ARG A 687 " -0.007 2.00e-02 2.50e+03 pdb=" CZ ARG A 687 " 0.044 2.00e-02 2.50e+03 pdb=" NH1 ARG A 687 " 0.127 2.00e-02 2.50e+03 pdb=" NH2 ARG A 687 " 0.097 2.00e-02 2.50e+03 pdb="HH11 ARG A 687 " -0.222 2.00e-02 2.50e+03 pdb="HH12 ARG A 687 " 0.154 2.00e-02 2.50e+03 pdb="HH21 ARG A 687 " -0.003 2.00e-02 2.50e+03 pdb="HH22 ARG A 687 " -0.199 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG A 616 " -0.123 9.50e-02 1.11e+02 1.14e-01 2.57e+02 pdb=" NE ARG A 616 " -0.092 2.00e-02 2.50e+03 pdb=" CZ ARG A 616 " 0.020 2.00e-02 2.50e+03 pdb=" NH1 ARG A 616 " 0.014 2.00e-02 2.50e+03 pdb=" NH2 ARG A 616 " 0.196 2.00e-02 2.50e+03 pdb="HH11 ARG A 616 " -0.003 2.00e-02 2.50e+03 pdb="HH12 ARG A 616 " 0.045 2.00e-02 2.50e+03 pdb="HH21 ARG A 616 " 0.049 2.00e-02 2.50e+03 pdb="HH22 ARG A 616 " -0.224 2.00e-02 2.50e+03 ... (remaining 1088 not shown) Histogram of nonbonded interaction distances: 0.50 - 1.32: 2 1.32 - 2.14: 559 2.14 - 2.96: 20562 2.96 - 3.78: 34555 3.78 - 4.60: 57711 Warning: very small nonbonded interaction distances. Nonbonded interactions: 113389 Sorted by model distance: nonbonded pdb=" HG2 GLN A 685 " pdb="HH12 ARG B 121 " model vdw sym.op. 0.502 2.170 -x+1,-y+1,z-1/2 nonbonded pdb=" HG2 GLN A 685 " pdb=" NH1 ARG B 121 " model vdw sym.op. 1.286 2.720 -x+1,-y+1,z-1/2 nonbonded pdb=" HA PRO B 2 " pdb="HG22 THR B 266 " model vdw sym.op. 1.324 2.340 -x+y+1,-x+1,z-1/3 nonbonded pdb=" CG GLN A 685 " pdb="HH12 ARG B 121 " model vdw sym.op. 1.423 2.700 -x+1,-y+1,z-1/2 nonbonded pdb="HH22 ARG A 578 " pdb=" OD1 ASP B 249 " model vdw sym.op. 1.499 1.800 -x+y+1,-x+1,z-1/3 ... (remaining 113384 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 14 15.96 2 O 682 7.97 2 N 628 6.97 2 C 2366 5.97 2 H 3778 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: 0.2555 Rf: 0.2796 Rf-Rw: 0.0241 bond: 0.009 angle: 1.54 clash: 0.1 rota: 0.96 rama: f: 95.89 o: 0.43 Z: -1.65 cb: 0.23 shift start/prev: 0.011 0.011 Optimal weight search: Data weight (initial): 109.09762223686823 r_work: 0.25549 shift mean: 0.000 shift max: 0.000 1 r_work: 0.25529 shift mean: 0.000 shift max: 0.200 2 r_work: 0.25525 shift mean: 0.000 shift max: 0.009 3 r_work: 0.25525 shift mean: 0.000 shift max: 0.000 4 r_work: 0.25505 shift mean: 0.000 shift max: 0.032 5 r_work: 0.25477 shift mean: 0.000 shift max: 0.034 6 r_work: 0.25437 shift mean: 0.001 shift max: 0.044 7 r_work: 0.25386 shift mean: 0.001 shift max: 0.055 8 r_work: 0.25329 shift mean: 0.001 shift max: 0.063 9 r_work: 0.25277 shift mean: 0.001 shift max: 0.057 10 r_work: 0.25215 shift mean: 0.001 shift max: 0.074 11 r_work: 0.25162 shift mean: 0.001 shift max: 0.064 12 r_work: 0.25106 shift mean: 0.001 shift max: 0.064 13 r_work: 0.25054 shift mean: 0.001 shift max: 0.061 14 r_work: 0.24998 shift mean: 0.001 shift max: 0.063 15 r_work: 0.24941 shift mean: 0.001 shift max: 0.062 16 r_work: 0.24886 shift mean: 0.001 shift max: 0.061 17 r_work: 0.24822 shift mean: 0.002 shift max: 0.067 18 r_work: 0.24758 shift mean: 0.002 shift max: 0.067 19 r_work: 0.24675 shift mean: 0.002 shift max: 0.083 20 r_work: 0.24611 shift mean: 0.002 shift max: 0.063 21 r_work: 0.24535 shift mean: 0.002 shift max: 0.075 22 r_work: 0.24486 shift mean: 0.002 shift max: 0.048 23 r_work: 0.24432 shift mean: 0.002 shift max: 0.049 24 r_work: 0.24367 shift mean: 0.002 shift max: 0.060 25 r_work: 0.24297 shift mean: 0.002 shift max: 0.062 26 r_work: 0.24228 shift mean: 0.002 shift max: 0.062 27 r_work: 0.24168 shift mean: 0.002 shift max: 0.053 28 r_work: 0.24094 shift mean: 0.003 shift max: 0.064 29 r_work: 0.24042 shift mean: 0.002 shift max: 0.043 30 r_work: 0.23987 shift mean: 0.002 shift max: 0.046 31 r_work: 0.23938 shift mean: 0.002 shift max: 0.037 32 r_work: 0.23894 shift mean: 0.002 shift max: 0.032 33 r_work: 0.23844 shift mean: 0.003 shift max: 0.036 34 r_work: 0.23806 shift mean: 0.002 shift max: 0.027 35 r_work: 0.23763 shift mean: 0.003 shift max: 0.035 36 r_work: 0.23731 shift mean: 0.002 shift max: 0.026 37 r_work: 0.23695 shift mean: 0.002 shift max: 0.035 38 r_work: 0.23656 shift mean: 0.002 shift max: 0.044 39 r_work: 0.23624 shift mean: 0.002 shift max: 0.041 40 r_work: 0.23588 shift mean: 0.002 shift max: 0.051 41 r_work: 0.23564 shift mean: 0.002 shift max: 0.037 42 r_work: 0.23532 shift mean: 0.002 shift max: 0.046 43 r_work: 0.23505 shift mean: 0.002 shift max: 0.042 44 r_work: 0.23482 shift mean: 0.002 shift max: 0.038 45 r_work: 0.23452 shift mean: 0.002 shift max: 0.050 46 r_work: 0.23430 shift mean: 0.002 shift max: 0.036 47 r_work: 0.23406 shift mean: 0.002 shift max: 0.040 48 r_work: 0.23385 shift mean: 0.002 shift max: 0.033 49 r_work: 0.23361 shift mean: 0.002 shift max: 0.035 50 r_work: 0.23343 shift mean: 0.002 shift max: 0.029 51 r_work: 0.23318 shift mean: 0.002 shift max: 0.030 52 r_work: 0.23300 shift mean: 0.002 shift max: 0.026 53 r_work: 0.23278 shift mean: 0.002 shift max: 0.027 54 r_work: 0.23256 shift mean: 0.002 shift max: 0.025 55 r_work: 0.23237 shift mean: 0.002 shift max: 0.026 56 r_work: 0.23216 shift mean: 0.002 shift max: 0.025 57 r_work: 0.23194 shift mean: 0.002 shift max: 0.022 58 r_work: 0.23178 shift mean: 0.001 shift max: 0.021 59 r_work: 0.23163 shift mean: 0.001 shift max: 0.019 60 r_work: 0.23147 shift mean: 0.001 shift max: 0.017 61 r_work: 0.23131 shift mean: 0.001 shift max: 0.014 62 r_work: 0.23118 shift mean: 0.001 shift max: 0.014 63 r_work: 0.23105 shift mean: 0.001 shift max: 0.014 64 r_work: 0.23091 shift mean: 0.001 shift max: 0.014 65 r_work: 0.23080 shift mean: 0.001 shift max: 0.014 66 r_work: 0.23067 shift mean: 0.001 shift max: 0.014 67 r_work: 0.23057 shift mean: 0.001 shift max: 0.014 68 r_work: 0.23044 shift mean: 0.001 shift max: 0.017 69 r_work: 0.23035 shift mean: 0.001 shift max: 0.013 70 r_work: 0.23024 shift mean: 0.001 shift max: 0.017 71 r_work: 0.23017 shift mean: 0.001 shift max: 0.013 72 r_work: 0.23008 shift mean: 0.001 shift max: 0.015 73 r_work: 0.22999 shift mean: 0.001 shift max: 0.017 74 r_work: 0.22992 shift mean: 0.001 shift max: 0.015 75 r_work: 0.22983 shift mean: 0.001 shift max: 0.019 76 r_work: 0.22976 shift mean: 0.001 shift max: 0.016 77 r_work: 0.22968 shift mean: 0.001 shift max: 0.017 78 r_work: 0.22961 shift mean: 0.001 shift max: 0.016 79 r_work: 0.22954 shift mean: 0.001 shift max: 0.016 80 r_work: 0.22947 shift mean: 0.001 shift max: 0.015 81 r_work: 0.22940 shift mean: 0.001 shift max: 0.017 82 r_work: 0.22934 shift mean: 0.001 shift max: 0.013 83 r_work: 0.22929 shift mean: 0.001 shift max: 0.014 84 r_work: 0.22922 shift mean: 0.001 shift max: 0.013 85 r_work: 0.22917 shift mean: 0.001 shift max: 0.012 86 r_work: 0.22910 shift mean: 0.001 shift max: 0.014 87 r_work: 0.22904 shift mean: 0.001 shift max: 0.012 88 r_work: 0.22898 shift mean: 0.001 shift max: 0.013 89 r_work: 0.22892 shift mean: 0.001 shift max: 0.012 90 r_work: 0.22887 shift mean: 0.001 shift max: 0.012 91 r_work: 0.22882 shift mean: 0.001 shift max: 0.011 92 r_work: 0.22877 shift mean: 0.001 shift max: 0.012 93 r_work: 0.22872 shift mean: 0.001 shift max: 0.011 94 r_work: 0.22868 shift mean: 0.001 shift max: 0.012 95 r_work: 0.22863 shift mean: 0.001 shift max: 0.011 96 r_work: 0.22858 shift mean: 0.001 shift max: 0.012 97 r_work: 0.22853 shift mean: 0.001 shift max: 0.011 98 r_work: 0.22847 shift mean: 0.001 shift max: 0.012 99 r_work: 0.22842 shift mean: 0.001 shift max: 0.011 100 r_work: 0.22837 shift mean: 0.001 shift max: 0.012 101 r_work: 0.22832 shift mean: 0.001 shift max: 0.011 102 0: Rw: 0.2283 Rf: 0.2721 Rf-Rw: 0.0438 bond: 0.009 angle: 1.56 clash: 0.3 rota: 1.20 rama: f: 95.67 o: 0.43 Z: -1.79 cb: 0.23 shift start/prev: 0.120 0.109 rws(prev): 1.000 rws: 1.000 n_fev: 102 0: Rw: 0.2283 Rf: 0.2721 Rf-Rw: 0.0438 bond: 0.009 angle: 1.56 clash: 0.3 rota: 1.20 rama: f: 95.67 o: 0.43 Z: -1.79 cb: 0.23 shift start/prev: 0.120 0.109 rws(prev): 1.000 rws: 0.667 n_fev: 102 (NEXT) r_work: 0.25549 shift mean: 0.000 shift max: 0.000 1 r_work: 0.25521 shift mean: 0.000 shift max: 0.200 2 r_work: 0.25514 shift mean: 0.000 shift max: 0.009 3 r_work: 0.25514 shift mean: 0.000 shift max: 0.000 4 r_work: 0.25485 shift mean: 0.000 shift max: 0.034 5 r_work: 0.25441 shift mean: 0.001 shift max: 0.036 6 r_work: 0.25381 shift mean: 0.001 shift max: 0.048 7 r_work: 0.25303 shift mean: 0.001 shift max: 0.061 8 r_work: 0.25217 shift mean: 0.001 shift max: 0.067 9 r_work: 0.25137 shift mean: 0.001 shift max: 0.064 10 r_work: 0.25038 shift mean: 0.002 shift max: 0.082 11 r_work: 0.24955 shift mean: 0.002 shift max: 0.069 12 r_work: 0.24867 shift mean: 0.002 shift max: 0.072 13 r_work: 0.24786 shift mean: 0.002 shift max: 0.070 14 r_work: 0.24693 shift mean: 0.002 shift max: 0.074 15 r_work: 0.24606 shift mean: 0.002 shift max: 0.070 16 r_work: 0.24508 shift mean: 0.002 shift max: 0.077 17 r_work: 0.24404 shift mean: 0.003 shift max: 0.082 18 r_work: 0.24297 shift mean: 0.003 shift max: 0.083 19 r_work: 0.24188 shift mean: 0.003 shift max: 0.085 20 r_work: 0.24106 shift mean: 0.002 shift max: 0.062 21 r_work: 0.24011 shift mean: 0.003 shift max: 0.069 22 r_work: 0.23925 shift mean: 0.003 shift max: 0.063 23 r_work: 0.23833 shift mean: 0.003 shift max: 0.069 24 r_work: 0.23741 shift mean: 0.003 shift max: 0.071 25 r_work: 0.23646 shift mean: 0.004 shift max: 0.074 26 r_work: 0.23569 shift mean: 0.003 shift max: 0.061 27 r_work: 0.23494 shift mean: 0.003 shift max: 0.059 28 r_work: 0.23426 shift mean: 0.003 shift max: 0.051 29 r_work: 0.23359 shift mean: 0.003 shift max: 0.047 30 r_work: 0.23298 shift mean: 0.003 shift max: 0.040 31 r_work: 0.23233 shift mean: 0.003 shift max: 0.039 32 r_work: 0.23179 shift mean: 0.003 shift max: 0.035 33 r_work: 0.23125 shift mean: 0.003 shift max: 0.035 34 r_work: 0.23071 shift mean: 0.003 shift max: 0.036 35 r_work: 0.23024 shift mean: 0.003 shift max: 0.037 36 r_work: 0.22977 shift mean: 0.003 shift max: 0.044 37 r_work: 0.22937 shift mean: 0.003 shift max: 0.040 38 r_work: 0.22893 shift mean: 0.003 shift max: 0.050 39 r_work: 0.22861 shift mean: 0.002 shift max: 0.042 40 r_work: 0.22826 shift mean: 0.003 shift max: 0.048 41 r_work: 0.22795 shift mean: 0.003 shift max: 0.047 42 r_work: 0.22766 shift mean: 0.003 shift max: 0.047 43 r_work: 0.22736 shift mean: 0.003 shift max: 0.049 44 r_work: 0.22710 shift mean: 0.003 shift max: 0.046 45 r_work: 0.22684 shift mean: 0.003 shift max: 0.048 46 r_work: 0.22663 shift mean: 0.002 shift max: 0.041 47 r_work: 0.22641 shift mean: 0.003 shift max: 0.043 48 r_work: 0.22621 shift mean: 0.002 shift max: 0.034 49 r_work: 0.22601 shift mean: 0.002 shift max: 0.036 50 r_work: 0.22585 shift mean: 0.002 shift max: 0.031 51 r_work: 0.22563 shift mean: 0.002 shift max: 0.033 52 r_work: 0.22548 shift mean: 0.002 shift max: 0.027 53 r_work: 0.22529 shift mean: 0.002 shift max: 0.027 54 r_work: 0.22506 shift mean: 0.002 shift max: 0.030 55 r_work: 0.22489 shift mean: 0.002 shift max: 0.026 56 r_work: 0.22469 shift mean: 0.002 shift max: 0.031 57 r_work: 0.22454 shift mean: 0.002 shift max: 0.022 58 r_work: 0.22437 shift mean: 0.002 shift max: 0.026 59 r_work: 0.22423 shift mean: 0.002 shift max: 0.022 60 r_work: 0.22408 shift mean: 0.002 shift max: 0.021 61 r_work: 0.22393 shift mean: 0.002 shift max: 0.022 62 r_work: 0.22380 shift mean: 0.001 shift max: 0.017 63 r_work: 0.22366 shift mean: 0.002 shift max: 0.018 64 r_work: 0.22357 shift mean: 0.001 shift max: 0.013 65 r_work: 0.22346 shift mean: 0.001 shift max: 0.016 66 r_work: 0.22336 shift mean: 0.001 shift max: 0.013 67 r_work: 0.22327 shift mean: 0.001 shift max: 0.015 68 r_work: 0.22318 shift mean: 0.001 shift max: 0.016 69 r_work: 0.22309 shift mean: 0.001 shift max: 0.016 70 r_work: 0.22301 shift mean: 0.002 shift max: 0.018 71 r_work: 0.22295 shift mean: 0.001 shift max: 0.015 72 r_work: 0.22287 shift mean: 0.001 shift max: 0.017 73 r_work: 0.22280 shift mean: 0.001 shift max: 0.015 74 r_work: 0.22275 shift mean: 0.001 shift max: 0.013 75 r_work: 0.22269 shift mean: 0.001 shift max: 0.016 76 r_work: 0.22265 shift mean: 0.001 shift max: 0.011 77 r_work: 0.22260 shift mean: 0.001 shift max: 0.013 78 r_work: 0.22256 shift mean: 0.001 shift max: 0.014 79 r_work: 0.22252 shift mean: 0.001 shift max: 0.013 80 r_work: 0.22247 shift mean: 0.001 shift max: 0.015 81 r_work: 0.22244 shift mean: 0.001 shift max: 0.012 82 r_work: 0.22241 shift mean: 0.001 shift max: 0.012 83 r_work: 0.22238 shift mean: 0.001 shift max: 0.010 84 r_work: 0.22236 shift mean: 0.001 shift max: 0.010 85 r_work: 0.22233 shift mean: 0.001 shift max: 0.012 86 r_work: 0.22230 shift mean: 0.001 shift max: 0.008 87 r_work: 0.22228 shift mean: 0.001 shift max: 0.011 88 r_work: 0.22224 shift mean: 0.001 shift max: 0.010 89 r_work: 0.22222 shift mean: 0.001 shift max: 0.012 90 r_work: 0.22219 shift mean: 0.001 shift max: 0.011 91 r_work: 0.22215 shift mean: 0.001 shift max: 0.010 92 r_work: 0.22212 shift mean: 0.001 shift max: 0.011 93 r_work: 0.22208 shift mean: 0.001 shift max: 0.008 94 r_work: 0.22205 shift mean: 0.001 shift max: 0.010 95 r_work: 0.22201 shift mean: 0.001 shift max: 0.008 96 r_work: 0.22198 shift mean: 0.001 shift max: 0.009 97 r_work: 0.22195 shift mean: 0.001 shift max: 0.011 98 r_work: 0.22192 shift mean: 0.001 shift max: 0.008 99 r_work: 0.22187 shift mean: 0.001 shift max: 0.012 100 r_work: 0.22185 shift mean: 0.001 shift max: 0.010 101 r_work: 0.22180 shift mean: 0.001 shift max: 0.012 102 1: Rw: 0.2218 Rf: 0.2705 Rf-Rw: 0.0487 bond: 0.009 angle: 1.58 clash: 0.4 rota: 1.44 rama: f: 95.89 o: 0.43 Z: -1.85 cb: 0.23 shift start/prev: 0.143 0.030 rws(prev): 0.667 rws: 0.667 n_fev: 102 1: Rw: 0.2218 Rf: 0.2705 Rf-Rw: 0.0487 bond: 0.009 angle: 1.58 clash: 0.4 rota: 1.44 rama: f: 95.89 o: 0.43 Z: -1.85 cb: 0.23 shift start/prev: 0.143 0.030 rws(prev): 0.667 rws: 0.444 n_fev: 102 (NEXT) r_work: 0.25549 shift mean: 0.000 shift max: 0.000 1 r_work: 0.25508 shift mean: 0.001 shift max: 0.200 2 r_work: 0.25498 shift mean: 0.000 shift max: 0.010 3 r_work: 0.25498 shift mean: 0.000 shift max: 0.000 4 r_work: 0.25451 shift mean: 0.001 shift max: 0.037 5 r_work: 0.25383 shift mean: 0.001 shift max: 0.041 6 r_work: 0.25288 shift mean: 0.001 shift max: 0.057 7 r_work: 0.25170 shift mean: 0.002 shift max: 0.072 8 r_work: 0.25034 shift mean: 0.002 shift max: 0.080 9 r_work: 0.24901 shift mean: 0.002 shift max: 0.077 10 r_work: 0.24746 shift mean: 0.003 shift max: 0.094 11 r_work: 0.24620 shift mean: 0.002 shift max: 0.077 12 r_work: 0.24482 shift mean: 0.003 shift max: 0.084 13 r_work: 0.24354 shift mean: 0.003 shift max: 0.080 14 r_work: 0.24210 shift mean: 0.003 shift max: 0.091 15 r_work: 0.24067 shift mean: 0.003 shift max: 0.089 16 r_work: 0.23911 shift mean: 0.004 shift max: 0.096 17 r_work: 0.23773 shift mean: 0.004 shift max: 0.086 18 r_work: 0.23652 shift mean: 0.003 shift max: 0.073 19 r_work: 0.23534 shift mean: 0.004 shift max: 0.075 20 r_work: 0.23425 shift mean: 0.004 shift max: 0.067 21 r_work: 0.23318 shift mean: 0.004 shift max: 0.069 22 r_work: 0.23217 shift mean: 0.004 shift max: 0.068 23 r_work: 0.23110 shift mean: 0.005 shift max: 0.073 24 r_work: 0.23010 shift mean: 0.005 shift max: 0.069 25 r_work: 0.22924 shift mean: 0.004 shift max: 0.061 26 r_work: 0.22838 shift mean: 0.004 shift max: 0.056 27 r_work: 0.22768 shift mean: 0.004 shift max: 0.048 28 r_work: 0.22700 shift mean: 0.004 shift max: 0.041 29 r_work: 0.22624 shift mean: 0.004 shift max: 0.043 30 r_work: 0.22562 shift mean: 0.004 shift max: 0.038 31 r_work: 0.22495 shift mean: 0.004 shift max: 0.041 32 r_work: 0.22445 shift mean: 0.004 shift max: 0.036 33 r_work: 0.22392 shift mean: 0.004 shift max: 0.042 34 r_work: 0.22346 shift mean: 0.003 shift max: 0.042 35 r_work: 0.22301 shift mean: 0.004 shift max: 0.049 36 r_work: 0.22261 shift mean: 0.003 shift max: 0.047 37 r_work: 0.22219 shift mean: 0.003 shift max: 0.054 38 r_work: 0.22188 shift mean: 0.003 shift max: 0.050 39 r_work: 0.22154 shift mean: 0.003 shift max: 0.055 40 r_work: 0.22125 shift mean: 0.003 shift max: 0.050 41 r_work: 0.22097 shift mean: 0.003 shift max: 0.053 42 r_work: 0.22073 shift mean: 0.003 shift max: 0.049 43 r_work: 0.22050 shift mean: 0.003 shift max: 0.050 44 r_work: 0.22026 shift mean: 0.003 shift max: 0.051 45 r_work: 0.22007 shift mean: 0.003 shift max: 0.044 46 r_work: 0.21982 shift mean: 0.003 shift max: 0.053 47 r_work: 0.21967 shift mean: 0.002 shift max: 0.037 48 r_work: 0.21946 shift mean: 0.003 shift max: 0.043 49 r_work: 0.21931 shift mean: 0.002 shift max: 0.032 50 r_work: 0.21915 shift mean: 0.002 shift max: 0.033 51 r_work: 0.21896 shift mean: 0.003 shift max: 0.036 52 r_work: 0.21878 shift mean: 0.003 shift max: 0.034 53 r_work: 0.21860 shift mean: 0.002 shift max: 0.031 54 r_work: 0.21845 shift mean: 0.002 shift max: 0.025 55 r_work: 0.21826 shift mean: 0.003 shift max: 0.029 56 r_work: 0.21812 shift mean: 0.002 shift max: 0.022 57 r_work: 0.21797 shift mean: 0.002 shift max: 0.023 58 r_work: 0.21784 shift mean: 0.002 shift max: 0.021 59 r_work: 0.21772 shift mean: 0.002 shift max: 0.020 60 r_work: 0.21761 shift mean: 0.002 shift max: 0.020 61 r_work: 0.21751 shift mean: 0.002 shift max: 0.017 62 r_work: 0.21739 shift mean: 0.002 shift max: 0.019 63 r_work: 0.21732 shift mean: 0.001 shift max: 0.014 64 r_work: 0.21723 shift mean: 0.002 shift max: 0.017 65 r_work: 0.21716 shift mean: 0.001 shift max: 0.013 66 r_work: 0.21709 shift mean: 0.002 shift max: 0.017 67 r_work: 0.21703 shift mean: 0.002 shift max: 0.018 68 r_work: 0.21695 shift mean: 0.002 shift max: 0.019 69 r_work: 0.21688 shift mean: 0.002 shift max: 0.021 70 r_work: 0.21682 shift mean: 0.002 shift max: 0.017 71 r_work: 0.21677 shift mean: 0.002 shift max: 0.020 72 r_work: 0.21673 shift mean: 0.002 shift max: 0.016 73 r_work: 0.21668 shift mean: 0.001 shift max: 0.015 74 r_work: 0.21664 shift mean: 0.002 shift max: 0.016 75 r_work: 0.21660 shift mean: 0.001 shift max: 0.012 76 r_work: 0.21656 shift mean: 0.001 shift max: 0.014 77 r_work: 0.21653 shift mean: 0.001 shift max: 0.012 78 r_work: 0.21649 shift mean: 0.001 shift max: 0.013 79 r_work: 0.21645 shift mean: 0.001 shift max: 0.013 80 r_work: 0.21645 shift mean: 0.001 shift max: 0.012 81 r_work: 0.21640 shift mean: 0.002 shift max: 0.015 82 r_work: 0.21638 shift mean: 0.001 shift max: 0.010 83 r_work: 0.21635 shift mean: 0.001 shift max: 0.012 84 r_work: 0.21632 shift mean: 0.001 shift max: 0.010 85 r_work: 0.21630 shift mean: 0.001 shift max: 0.010 86 r_work: 0.21627 shift mean: 0.001 shift max: 0.013 87 r_work: 0.21625 shift mean: 0.001 shift max: 0.010 88 r_work: 0.21622 shift mean: 0.001 shift max: 0.013 89 r_work: 0.21620 shift mean: 0.001 shift max: 0.011 90 r_work: 0.21616 shift mean: 0.001 shift max: 0.012 91 r_work: 0.21612 shift mean: 0.001 shift max: 0.013 92 r_work: 0.21609 shift mean: 0.001 shift max: 0.012 93 r_work: 0.21604 shift mean: 0.001 shift max: 0.014 94 r_work: 0.21602 shift mean: 0.001 shift max: 0.011 95 r_work: 0.21596 shift mean: 0.001 shift max: 0.011 96 r_work: 0.21591 shift mean: 0.001 shift max: 0.011 97 r_work: 0.21587 shift mean: 0.001 shift max: 0.011 98 r_work: 0.21582 shift mean: 0.001 shift max: 0.011 99 r_work: 0.21576 shift mean: 0.001 shift max: 0.011 100 r_work: 0.21572 shift mean: 0.001 shift max: 0.010 101 r_work: 0.21567 shift mean: 0.001 shift max: 0.011 102 2: Rw: 0.2157 Rf: 0.2697 Rf-Rw: 0.0540 bond: 0.009 angle: 1.62 clash: 0.8 rota: 1.44 rama: f: 95.24 o: 0.43 Z: -2.06 cb: 0.00 shift start/prev: 0.173 0.037 rws(prev): 0.444 rws: 0.444 n_fev: 102 2: Rw: 0.2157 Rf: 0.2697 Rf-Rw: 0.0540 bond: 0.009 angle: 1.62 clash: 0.8 rota: 1.44 rama: f: 95.24 o: 0.43 Z: -2.06 cb: 0.00 shift start/prev: 0.173 0.037 rws(prev): 0.444 rws: 0.296 n_fev: 102 (NEXT) r_work: 0.25549 shift mean: 0.000 shift max: 0.000 1 r_work: 0.25487 shift mean: 0.001 shift max: 0.200 2 r_work: 0.25472 shift mean: 0.000 shift max: 0.011 3 r_work: 0.25472 shift mean: 0.000 shift max: 0.000 4 r_work: 0.25398 shift mean: 0.001 shift max: 0.043 5 r_work: 0.25287 shift mean: 0.001 shift max: 0.052 6 r_work: 0.25136 shift mean: 0.002 shift max: 0.073 7 r_work: 0.24954 shift mean: 0.003 shift max: 0.089 8 r_work: 0.24734 shift mean: 0.003 shift max: 0.103 9 r_work: 0.24524 shift mean: 0.004 shift max: 0.099 10 r_work: 0.24300 shift mean: 0.004 shift max: 0.107 11 r_work: 0.24120 shift mean: 0.003 shift max: 0.087 12 r_work: 0.23915 shift mean: 0.004 shift max: 0.100 13 r_work: 0.23727 shift mean: 0.004 shift max: 0.096 14 r_work: 0.23517 shift mean: 0.005 shift max: 0.114 15 r_work: 0.23356 shift mean: 0.004 shift max: 0.090 16 r_work: 0.23206 shift mean: 0.005 shift max: 0.084 17 r_work: 0.23067 shift mean: 0.004 shift max: 0.081 18 r_work: 0.22940 shift mean: 0.004 shift max: 0.076 19 r_work: 0.22799 shift mean: 0.005 shift max: 0.086 20 r_work: 0.22697 shift mean: 0.004 shift max: 0.060 21 r_work: 0.22578 shift mean: 0.006 shift max: 0.072 22 r_work: 0.22482 shift mean: 0.005 shift max: 0.061 23 r_work: 0.22392 shift mean: 0.005 shift max: 0.059 24 r_work: 0.22302 shift mean: 0.006 shift max: 0.061 25 r_work: 0.22234 shift mean: 0.004 shift max: 0.046 26 r_work: 0.22142 shift mean: 0.006 shift max: 0.051 27 r_work: 0.22083 shift mean: 0.004 shift max: 0.035 28 r_work: 0.22015 shift mean: 0.005 shift max: 0.038 29 r_work: 0.21952 shift mean: 0.005 shift max: 0.037 30 r_work: 0.21897 shift mean: 0.004 shift max: 0.036 31 r_work: 0.21838 shift mean: 0.005 shift max: 0.043 32 r_work: 0.21792 shift mean: 0.004 shift max: 0.042 33 r_work: 0.21741 shift mean: 0.005 shift max: 0.053 34 r_work: 0.21703 shift mean: 0.004 shift max: 0.050 35 r_work: 0.21663 shift mean: 0.004 shift max: 0.052 36 r_work: 0.21626 shift mean: 0.004 shift max: 0.061 37 r_work: 0.21596 shift mean: 0.003 shift max: 0.047 38 r_work: 0.21563 shift mean: 0.004 shift max: 0.063 39 r_work: 0.21536 shift mean: 0.003 shift max: 0.049 40 r_work: 0.21508 shift mean: 0.003 shift max: 0.057 41 r_work: 0.21485 shift mean: 0.003 shift max: 0.056 42 r_work: 0.21464 shift mean: 0.003 shift max: 0.052 43 r_work: 0.21439 shift mean: 0.004 shift max: 0.061 44 r_work: 0.21423 shift mean: 0.003 shift max: 0.045 45 r_work: 0.21404 shift mean: 0.003 shift max: 0.054 46 r_work: 0.21391 shift mean: 0.003 shift max: 0.044 47 r_work: 0.21376 shift mean: 0.003 shift max: 0.042 48 r_work: 0.21360 shift mean: 0.003 shift max: 0.046 49 r_work: 0.21347 shift mean: 0.002 shift max: 0.033 50 r_work: 0.21330 shift mean: 0.003 shift max: 0.040 51 r_work: 0.21316 shift mean: 0.002 shift max: 0.030 52 r_work: 0.21301 shift mean: 0.003 shift max: 0.033 53 r_work: 0.21286 shift mean: 0.002 shift max: 0.030 54 r_work: 0.21272 shift mean: 0.002 shift max: 0.026 55 r_work: 0.21256 shift mean: 0.003 shift max: 0.026 56 r_work: 0.21243 shift mean: 0.002 shift max: 0.020 57 r_work: 0.21228 shift mean: 0.003 shift max: 0.023 58 r_work: 0.21216 shift mean: 0.002 shift max: 0.018 59 r_work: 0.21204 shift mean: 0.002 shift max: 0.019 60 r_work: 0.21193 shift mean: 0.002 shift max: 0.017 61 r_work: 0.21184 shift mean: 0.002 shift max: 0.015 62 r_work: 0.21173 shift mean: 0.002 shift max: 0.016 63 r_work: 0.21166 shift mean: 0.002 shift max: 0.013 64 r_work: 0.21157 shift mean: 0.002 shift max: 0.015 65 r_work: 0.21150 shift mean: 0.002 shift max: 0.013 66 r_work: 0.21143 shift mean: 0.002 shift max: 0.016 67 r_work: 0.21134 shift mean: 0.002 shift max: 0.016 68 r_work: 0.21129 shift mean: 0.002 shift max: 0.016 69 r_work: 0.21121 shift mean: 0.002 shift max: 0.019 70 r_work: 0.21115 shift mean: 0.002 shift max: 0.015 71 r_work: 0.21109 shift mean: 0.002 shift max: 0.018 72 r_work: 0.21105 shift mean: 0.002 shift max: 0.014 73 r_work: 0.21101 shift mean: 0.002 shift max: 0.016 74 r_work: 0.21097 shift mean: 0.002 shift max: 0.014 75 r_work: 0.21092 shift mean: 0.002 shift max: 0.014 76 r_work: 0.21088 shift mean: 0.002 shift max: 0.015 77 r_work: 0.21083 shift mean: 0.002 shift max: 0.015 78 r_work: 0.21080 shift mean: 0.002 shift max: 0.014 79 r_work: 0.21076 shift mean: 0.002 shift max: 0.013 80 r_work: 0.21071 shift mean: 0.002 shift max: 0.013 81 r_work: 0.21068 shift mean: 0.002 shift max: 0.012 82 r_work: 0.21063 shift mean: 0.002 shift max: 0.012 83 r_work: 0.21057 shift mean: 0.002 shift max: 0.011 84 r_work: 0.21052 shift mean: 0.002 shift max: 0.012 85 r_work: 0.21048 shift mean: 0.002 shift max: 0.011 86 r_work: 0.21042 shift mean: 0.002 shift max: 0.011 87 r_work: 0.21038 shift mean: 0.002 shift max: 0.012 88 r_work: 0.21034 shift mean: 0.001 shift max: 0.012 89 r_work: 0.21030 shift mean: 0.002 shift max: 0.013 90 r_work: 0.21024 shift mean: 0.001 shift max: 0.013 91 r_work: 0.21019 shift mean: 0.001 shift max: 0.013 92 r_work: 0.21014 shift mean: 0.001 shift max: 0.013 93 r_work: 0.21008 shift mean: 0.001 shift max: 0.013 94 r_work: 0.21004 shift mean: 0.001 shift max: 0.012 95 r_work: 0.20998 shift mean: 0.001 shift max: 0.012 96 r_work: 0.20993 shift mean: 0.001 shift max: 0.012 97 r_work: 0.20989 shift mean: 0.001 shift max: 0.010 98 r_work: 0.20984 shift mean: 0.001 shift max: 0.011 99 r_work: 0.20980 shift mean: 0.001 shift max: 0.010 100 r_work: 0.20976 shift mean: 0.001 shift max: 0.009 101 r_work: 0.20973 shift mean: 0.001 shift max: 0.010 102 3: Rw: 0.2097 Rf: 0.2703 Rf-Rw: 0.0605 bond: 0.010 angle: 1.68 clash: 0.9 rota: 0.96 rama: f: 94.37 o: 0.65 Z: -2.37 cb: 0.00 shift start/prev: 0.202 0.037 rws(prev): 0.296 rws: 0.296 n_fev: 102 3: Rw: 0.2097 Rf: 0.2703 Rf-Rw: 0.0605 bond: 0.010 angle: 1.68 clash: 0.9 rota: 0.96 rama: f: 94.37 o: 0.65 Z: -2.37 cb: 0.00 shift start/prev: 0.202 0.037 rws(prev): 0.296 rws: 0.198 n_fev: 102 (NEXT) r_work: 0.25549 shift mean: 0.000 shift max: 0.000 1 r_work: 0.25457 shift mean: 0.001 shift max: 0.200 2 r_work: 0.25433 shift mean: 0.000 shift max: 0.013 3 r_work: 0.25433 shift mean: 0.000 shift max: 0.000 4 r_work: 0.25314 shift mean: 0.001 shift max: 0.054 5 r_work: 0.25131 shift mean: 0.002 shift max: 0.072 6 r_work: 0.24887 shift mean: 0.003 shift max: 0.098 7 r_work: 0.24618 shift mean: 0.004 shift max: 0.112 8 r_work: 0.24294 shift mean: 0.005 shift max: 0.132 9 r_work: 0.24000 shift mean: 0.005 shift max: 0.122 10 r_work: 0.23723 shift mean: 0.005 shift max: 0.120 11 r_work: 0.23489 shift mean: 0.005 shift max: 0.103 12 r_work: 0.23211 shift mean: 0.006 shift max: 0.129 13 r_work: 0.23008 shift mean: 0.005 shift max: 0.100 14 r_work: 0.22795 shift mean: 0.006 shift max: 0.113 15 r_work: 0.22626 shift mean: 0.005 shift max: 0.095 16 r_work: 0.22473 shift mean: 0.006 shift max: 0.089 17 r_work: 0.22324 shift mean: 0.006 shift max: 0.093 18 r_work: 0.22206 shift mean: 0.005 shift max: 0.074 19 r_work: 0.22075 shift mean: 0.007 shift max: 0.082 20 r_work: 0.21978 shift mean: 0.006 shift max: 0.060 21 r_work: 0.21882 shift mean: 0.006 shift max: 0.058 22 r_work: 0.21791 shift mean: 0.006 shift max: 0.056 23 r_work: 0.21716 shift mean: 0.005 shift max: 0.044 24 r_work: 0.21635 shift mean: 0.006 shift max: 0.048 25 r_work: 0.21569 shift mean: 0.005 shift max: 0.041 26 r_work: 0.21491 shift mean: 0.006 shift max: 0.045 27 r_work: 0.21435 shift mean: 0.005 shift max: 0.038 28 r_work: 0.21378 shift mean: 0.006 shift max: 0.041 29 r_work: 0.21325 shift mean: 0.005 shift max: 0.040 30 r_work: 0.21278 shift mean: 0.005 shift max: 0.038 31 r_work: 0.21226 shift mean: 0.006 shift max: 0.050 32 r_work: 0.21182 shift mean: 0.004 shift max: 0.043 33 r_work: 0.21137 shift mean: 0.005 shift max: 0.055 34 r_work: 0.21096 shift mean: 0.004 shift max: 0.052 35 r_work: 0.21058 shift mean: 0.004 shift max: 0.053 36 r_work: 0.21019 shift mean: 0.004 shift max: 0.059 37 r_work: 0.20988 shift mean: 0.004 shift max: 0.053 38 r_work: 0.20955 shift mean: 0.004 shift max: 0.060 39 r_work: 0.20925 shift mean: 0.004 shift max: 0.055 40 r_work: 0.20894 shift mean: 0.004 shift max: 0.063 41 r_work: 0.20870 shift mean: 0.004 shift max: 0.051 42 r_work: 0.20845 shift mean: 0.004 shift max: 0.059 43 r_work: 0.20825 shift mean: 0.003 shift max: 0.048 44 r_work: 0.20805 shift mean: 0.004 shift max: 0.053 45 r_work: 0.20783 shift mean: 0.004 shift max: 0.053 46 r_work: 0.20762 shift mean: 0.004 shift max: 0.051 47 r_work: 0.20745 shift mean: 0.004 shift max: 0.055 48 r_work: 0.20729 shift mean: 0.003 shift max: 0.044 49 r_work: 0.20710 shift mean: 0.004 shift max: 0.051 50 r_work: 0.20696 shift mean: 0.003 shift max: 0.038 51 r_work: 0.20679 shift mean: 0.003 shift max: 0.041 52 r_work: 0.20664 shift mean: 0.003 shift max: 0.035 53 r_work: 0.20650 shift mean: 0.003 shift max: 0.033 54 r_work: 0.20635 shift mean: 0.003 shift max: 0.031 55 r_work: 0.20621 shift mean: 0.003 shift max: 0.027 56 r_work: 0.20607 shift mean: 0.003 shift max: 0.026 57 r_work: 0.20594 shift mean: 0.003 shift max: 0.021 58 r_work: 0.20581 shift mean: 0.003 shift max: 0.021 59 r_work: 0.20570 shift mean: 0.002 shift max: 0.017 60 r_work: 0.20558 shift mean: 0.003 shift max: 0.019 61 r_work: 0.20547 shift mean: 0.002 shift max: 0.017 62 r_work: 0.20539 shift mean: 0.002 shift max: 0.017 63 r_work: 0.20530 shift mean: 0.003 shift max: 0.018 64 r_work: 0.20522 shift mean: 0.002 shift max: 0.015 65 r_work: 0.20513 shift mean: 0.003 shift max: 0.018 66 r_work: 0.20507 shift mean: 0.002 shift max: 0.015 67 r_work: 0.20499 shift mean: 0.003 shift max: 0.018 68 r_work: 0.20495 shift mean: 0.002 shift max: 0.015 69 r_work: 0.20492 shift mean: 0.002 shift max: 0.017 70 r_work: 0.20490 shift mean: 0.002 shift max: 0.015 71 r_work: 0.20486 shift mean: 0.002 shift max: 0.016 72 r_work: 0.20483 shift mean: 0.002 shift max: 0.017 73 r_work: 0.20483 shift mean: 0.002 shift max: 0.017 74 r_work: 0.20480 shift mean: 0.002 shift max: 0.017 75 r_work: 0.20478 shift mean: 0.002 shift max: 0.016 76 r_work: 0.20475 shift mean: 0.002 shift max: 0.018 77 r_work: 0.20474 shift mean: 0.002 shift max: 0.015 78 r_work: 0.20471 shift mean: 0.002 shift max: 0.016 79 r_work: 0.20469 shift mean: 0.002 shift max: 0.015 80 r_work: 0.20466 shift mean: 0.002 shift max: 0.013 81 r_work: 0.20463 shift mean: 0.002 shift max: 0.014 82 r_work: 0.20460 shift mean: 0.001 shift max: 0.012 83 r_work: 0.20456 shift mean: 0.002 shift max: 0.013 84 r_work: 0.20453 shift mean: 0.001 shift max: 0.011 85 r_work: 0.20449 shift mean: 0.002 shift max: 0.011 86 r_work: 0.20444 shift mean: 0.002 shift max: 0.012 87 r_work: 0.20439 shift mean: 0.002 shift max: 0.011 88 r_work: 0.20434 shift mean: 0.002 shift max: 0.012 89 r_work: 0.20429 shift mean: 0.001 shift max: 0.010 90 r_work: 0.20424 shift mean: 0.001 shift max: 0.010 91 r_work: 0.20419 shift mean: 0.001 shift max: 0.012 92 r_work: 0.20416 shift mean: 0.001 shift max: 0.009 93 r_work: 0.20412 shift mean: 0.001 shift max: 0.011 94 r_work: 0.20409 shift mean: 0.001 shift max: 0.009 95 r_work: 0.20404 shift mean: 0.001 shift max: 0.010 96 r_work: 0.20401 shift mean: 0.001 shift max: 0.009 97 r_work: 0.20397 shift mean: 0.001 shift max: 0.010 98 r_work: 0.20392 shift mean: 0.001 shift max: 0.009 99 r_work: 0.20389 shift mean: 0.001 shift max: 0.009 100 r_work: 0.20387 shift mean: 0.001 shift max: 0.009 101 r_work: 0.20386 shift mean: 0.001 shift max: 0.008 102 4: Rw: 0.2039 Rf: 0.2734 Rf-Rw: 0.0695 bond: 0.010 angle: 1.77 clash: 2.0 rota: 0.96 rama: f: 94.16 o: 0.65 Z: -2.76 cb: 0.00 shift start/prev: 0.231 0.040 rws(prev): 0.198 rws: 0.198 n_fev: 102 4: Rw: 0.2039 Rf: 0.2734 Rf-Rw: 0.0695 bond: 0.010 angle: 1.77 clash: 2.0 rota: 0.96 rama: f: 94.16 o: 0.65 Z: -2.76 cb: 0.00 shift start/prev: 0.231 0.040 rws(prev): 0.198 rws: 0.296 n_fev: 102 (NEXT) Flip happened. Stopping weight search. Best Rfree from above: 0.2697 Best restraints scale: 0.444 Best Rwork, Rfree (at refinement start): 0.2228 0.2630 At refinement start Rw: 0.2228 Rf: 0.2630 Rf-Rw: 0.0401 bond: 0.009 angle: 1.62 clash: 0.8 rota: 1.44 rama: f: 95.24 o: 0.43 Z: -2.06 cb: 0.00 shift start/prev: 0.173 0.076 Refinement: r_work: 0.22280 shift mean: 0.000 shift max: 0.000 1 r_work: 0.22206 shift mean: 0.002 shift max: 0.026 2 r_work: 0.22206 shift mean: 0.000 shift max: 0.000 3 r_work: 0.22213 shift mean: 0.000 shift max: 0.005 4 r_work: 0.22218 shift mean: 0.000 shift max: 0.003 5 r_work: 0.22220 shift mean: 0.000 shift max: 0.004 6 r_work: 0.22221 shift mean: 0.000 shift max: 0.003 7 r_work: 0.22220 shift mean: 0.000 shift max: 0.003 8 r_work: 0.22218 shift mean: 0.000 shift max: 0.003 9 r_work: 0.22215 shift mean: 0.000 shift max: 0.003 10 r_work: 0.22212 shift mean: 0.000 shift max: 0.002 11 r_work: 0.22208 shift mean: 0.000 shift max: 0.003 12 r_work: 0.22200 shift mean: 0.000 shift max: 0.004 13 r_work: 0.22191 shift mean: 0.001 shift max: 0.006 14 r_work: 0.22173 shift mean: 0.001 shift max: 0.009 15 r_work: 0.22144 shift mean: 0.001 shift max: 0.014 16 r_work: 0.22101 shift mean: 0.002 shift max: 0.021 17 r_work: 0.22074 shift mean: 0.001 shift max: 0.013 18 r_work: 0.22045 shift mean: 0.001 shift max: 0.015 19 r_work: 0.22018 shift mean: 0.001 shift max: 0.015 20 r_work: 0.21995 shift mean: 0.001 shift max: 0.014 21 r_work: 0.21964 shift mean: 0.002 shift max: 0.018 22 r_work: 0.21940 shift mean: 0.001 shift max: 0.016 23 r_work: 0.21914 shift mean: 0.002 shift max: 0.019 24 r_work: 0.21888 shift mean: 0.002 shift max: 0.019 25 r_work: 0.21863 shift mean: 0.002 shift max: 0.020 26 r_work: 0.21840 shift mean: 0.002 shift max: 0.020 27 r_work: 0.21819 shift mean: 0.002 shift max: 0.020 28 r_work: 0.21797 shift mean: 0.002 shift max: 0.022 29 r_work: 0.21778 shift mean: 0.002 shift max: 0.021 30 r_work: 0.21760 shift mean: 0.002 shift max: 0.022 31 r_work: 0.21742 shift mean: 0.002 shift max: 0.021 32 r_work: 0.21725 shift mean: 0.002 shift max: 0.022 33 r_work: 0.21711 shift mean: 0.002 shift max: 0.020 34 r_work: 0.21697 shift mean: 0.002 shift max: 0.021 35 r_work: 0.21685 shift mean: 0.002 shift max: 0.019 36 r_work: 0.21670 shift mean: 0.002 shift max: 0.020 37 r_work: 0.21658 shift mean: 0.002 shift max: 0.018 38 r_work: 0.21647 shift mean: 0.002 shift max: 0.019 39 r_work: 0.21636 shift mean: 0.002 shift max: 0.017 40 r_work: 0.21627 shift mean: 0.002 shift max: 0.018 41 r_work: 0.21619 shift mean: 0.002 shift max: 0.016 42 r_work: 0.21611 shift mean: 0.001 shift max: 0.015 43 r_work: 0.21606 shift mean: 0.002 shift max: 0.016 44 r_work: 0.21599 shift mean: 0.001 shift max: 0.014 45 r_work: 0.21593 shift mean: 0.001 shift max: 0.013 46 r_work: 0.21588 shift mean: 0.001 shift max: 0.012 47 r_work: 0.21583 shift mean: 0.001 shift max: 0.011 48 r_work: 0.21578 shift mean: 0.001 shift max: 0.011 49 r_work: 0.21573 shift mean: 0.001 shift max: 0.009 50 r_work: 0.21571 shift mean: 0.001 shift max: 0.010 51 r_work: 0.21568 shift mean: 0.001 shift max: 0.010 52 0: Rw: 0.2157 Rf: 0.2612 Rf-Rw: 0.0455 bond: 0.009 angle: 1.65 clash: 1.1 rota: 1.20 rama: f: 94.81 o: 0.43 Z: -2.26 cb: 0.00 shift start/prev: 0.212 0.052 n_fev: 52 r_work: 0.21568 shift mean: 0.000 shift max: 0.000 1 r_work: 0.21556 shift mean: 0.001 shift max: 0.052 2 r_work: 0.21561 shift mean: 0.000 shift max: 0.022 3 r_work: 0.21562 shift mean: 0.000 shift max: 0.005 4 r_work: 0.21563 shift mean: 0.000 shift max: 0.005 5 r_work: 0.21563 shift mean: 0.000 shift max: 0.004 6 r_work: 0.21563 shift mean: 0.000 shift max: 0.003 7 r_work: 0.21563 shift mean: 0.000 shift max: 0.002 8 r_work: 0.21563 shift mean: 0.000 shift max: 0.002 9 r_work: 0.21563 shift mean: 0.000 shift max: 0.002 10 r_work: 0.21562 shift mean: 0.000 shift max: 0.001 11 r_work: 0.21562 shift mean: 0.000 shift max: 0.001 12 r_work: 0.21562 shift mean: 0.000 shift max: 0.001 13 r_work: 0.21561 shift mean: 0.000 shift max: 0.001 14 r_work: 0.21560 shift mean: 0.000 shift max: 0.001 15 r_work: 0.21560 shift mean: 0.000 shift max: 0.002 16 r_work: 0.21556 shift mean: 0.000 shift max: 0.003 17 r_work: 0.21554 shift mean: 0.001 shift max: 0.005 18 r_work: 0.21549 shift mean: 0.001 shift max: 0.007 19 r_work: 0.21543 shift mean: 0.001 shift max: 0.011 20 r_work: 0.21539 shift mean: 0.001 shift max: 0.006 21 r_work: 0.21537 shift mean: 0.001 shift max: 0.006 22 r_work: 0.21534 shift mean: 0.001 shift max: 0.009 23 r_work: 0.21532 shift mean: 0.001 shift max: 0.007 24 r_work: 0.21529 shift mean: 0.001 shift max: 0.008 25 r_work: 0.21526 shift mean: 0.001 shift max: 0.014 26 r_work: 0.21524 shift mean: 0.001 shift max: 0.010 27 r_work: 0.21522 shift mean: 0.001 shift max: 0.017 28 r_work: 0.21519 shift mean: 0.001 shift max: 0.013 29 r_work: 0.21518 shift mean: 0.001 shift max: 0.022 30 r_work: 0.21518 shift mean: 0.001 shift max: 0.019 31 r_work: 0.21515 shift mean: 0.001 shift max: 0.024 32 r_work: 0.21511 shift mean: 0.001 shift max: 0.027 33 r_work: 0.21511 shift mean: 0.001 shift max: 0.023 34 r_work: 0.21510 shift mean: 0.002 shift max: 0.031 35 r_work: 0.21509 shift mean: 0.001 shift max: 0.025 36 r_work: 0.21509 shift mean: 0.001 shift max: 0.028 37 r_work: 0.21508 shift mean: 0.002 shift max: 0.037 38 r_work: 0.21509 shift mean: 0.001 shift max: 0.025 39 r_work: 0.21509 shift mean: 0.002 shift max: 0.037 40 r_work: 0.21510 shift mean: 0.001 shift max: 0.029 41 r_work: 0.21511 shift mean: 0.002 shift max: 0.035 42 r_work: 0.21512 shift mean: 0.001 shift max: 0.031 43 r_work: 0.21514 shift mean: 0.001 shift max: 0.028 44 r_work: 0.21516 shift mean: 0.001 shift max: 0.030 45 r_work: 0.21518 shift mean: 0.001 shift max: 0.021 46 r_work: 0.21520 shift mean: 0.001 shift max: 0.023 47 r_work: 0.21522 shift mean: 0.001 shift max: 0.019 48 r_work: 0.21523 shift mean: 0.001 shift max: 0.018 49 r_work: 0.21523 shift mean: 0.001 shift max: 0.023 50 r_work: 0.21523 shift mean: 0.001 shift max: 0.015 51 r_work: 0.21523 shift mean: 0.001 shift max: 0.022 52 1: Rw: 0.2152 Rf: 0.2616 Rf-Rw: 0.0463 bond: 0.009 angle: 1.65 clash: 0.8 rota: 0.96 rama: f: 95.02 o: 0.43 Z: -2.26 cb: 0.00 shift start/prev: 0.226 0.033 n_fev: 52 r_work: 0.21523 shift mean: 0.000 shift max: 0.000 1 r_work: 0.21527 shift mean: 0.001 shift max: 0.048 2 r_work: 0.21524 shift mean: 0.000 shift max: 0.026 3 r_work: 0.21524 shift mean: 0.000 shift max: 0.003 4 r_work: 0.21524 shift mean: 0.000 shift max: 0.003 5 r_work: 0.21524 shift mean: 0.000 shift max: 0.002 6 r_work: 0.21524 shift mean: 0.000 shift max: 0.002 7 r_work: 0.21524 shift mean: 0.000 shift max: 0.002 8 r_work: 0.21523 shift mean: 0.000 shift max: 0.001 9 r_work: 0.21523 shift mean: 0.000 shift max: 0.001 10 r_work: 0.21523 shift mean: 0.000 shift max: 0.001 11 r_work: 0.21523 shift mean: 0.000 shift max: 0.001 12 r_work: 0.21522 shift mean: 0.000 shift max: 0.001 13 r_work: 0.21522 shift mean: 0.000 shift max: 0.001 14 r_work: 0.21521 shift mean: 0.000 shift max: 0.001 15 r_work: 0.21521 shift mean: 0.000 shift max: 0.002 16 r_work: 0.21521 shift mean: 0.000 shift max: 0.003 17 r_work: 0.21520 shift mean: 0.000 shift max: 0.005 18 r_work: 0.21519 shift mean: 0.001 shift max: 0.009 19 r_work: 0.21518 shift mean: 0.001 shift max: 0.007 20 r_work: 0.21517 shift mean: 0.000 shift max: 0.007 21 r_work: 0.21514 shift mean: 0.001 shift max: 0.010 22 r_work: 0.21512 shift mean: 0.000 shift max: 0.006 23 r_work: 0.21510 shift mean: 0.000 shift max: 0.008 24 r_work: 0.21508 shift mean: 0.001 shift max: 0.013 25 r_work: 0.21507 shift mean: 0.000 shift max: 0.008 26 r_work: 0.21503 shift mean: 0.001 shift max: 0.012 27 r_work: 0.21500 shift mean: 0.001 shift max: 0.013 28 r_work: 0.21496 shift mean: 0.001 shift max: 0.016 29 r_work: 0.21493 shift mean: 0.001 shift max: 0.015 30 r_work: 0.21489 shift mean: 0.001 shift max: 0.015 31 r_work: 0.21487 shift mean: 0.001 shift max: 0.014 32 r_work: 0.21484 shift mean: 0.001 shift max: 0.012 33 r_work: 0.21482 shift mean: 0.001 shift max: 0.014 34 r_work: 0.21481 shift mean: 0.001 shift max: 0.012 35 r_work: 0.21478 shift mean: 0.001 shift max: 0.014 36 r_work: 0.21477 shift mean: 0.001 shift max: 0.016 37 r_work: 0.21477 shift mean: 0.001 shift max: 0.013 38 r_work: 0.21477 shift mean: 0.001 shift max: 0.018 39 r_work: 0.21477 shift mean: 0.001 shift max: 0.013 40 r_work: 0.21477 shift mean: 0.001 shift max: 0.016 41 r_work: 0.21476 shift mean: 0.001 shift max: 0.014 42 r_work: 0.21476 shift mean: 0.001 shift max: 0.013 43 r_work: 0.21476 shift mean: 0.001 shift max: 0.013 44 r_work: 0.21477 shift mean: 0.000 shift max: 0.010 45 r_work: 0.21476 shift mean: 0.001 shift max: 0.011 46 r_work: 0.21477 shift mean: 0.000 shift max: 0.008 47 r_work: 0.21477 shift mean: 0.000 shift max: 0.009 48 r_work: 0.21477 shift mean: 0.001 shift max: 0.011 49 r_work: 0.21477 shift mean: 0.000 shift max: 0.009 50 r_work: 0.21476 shift mean: 0.001 shift max: 0.015 51 r_work: 0.21475 shift mean: 0.000 shift max: 0.011 52 2: Rw: 0.2147 Rf: 0.2619 Rf-Rw: 0.0471 bond: 0.009 angle: 1.65 clash: 0.8 rota: 0.72 rama: f: 94.81 o: 0.22 Z: -2.30 cb: 0.00 shift start/prev: 0.236 0.019 n_fev: 52 r_work: 0.21475 shift mean: 0.000 shift max: 0.000 1 r_work: 0.21473 shift mean: 0.001 shift max: 0.021 2 r_work: 0.21474 shift mean: 0.000 shift max: 0.008 3 r_work: 0.21473 shift mean: 0.000 shift max: 0.002 4 r_work: 0.21473 shift mean: 0.000 shift max: 0.002 5 r_work: 0.21474 shift mean: 0.000 shift max: 0.001 6 r_work: 0.21474 shift mean: 0.000 shift max: 0.001 7 r_work: 0.21474 shift mean: 0.000 shift max: 0.001 8 r_work: 0.21474 shift mean: 0.000 shift max: 0.001 9 r_work: 0.21474 shift mean: 0.000 shift max: 0.001 10 r_work: 0.21473 shift mean: 0.000 shift max: 0.001 11 r_work: 0.21474 shift mean: 0.000 shift max: 0.001 12 r_work: 0.21474 shift mean: 0.000 shift max: 0.001 13 r_work: 0.21473 shift mean: 0.000 shift max: 0.001 14 r_work: 0.21473 shift mean: 0.000 shift max: 0.001 15 r_work: 0.21473 shift mean: 0.000 shift max: 0.002 16 r_work: 0.21472 shift mean: 0.000 shift max: 0.002 17 r_work: 0.21471 shift mean: 0.000 shift max: 0.004 18 r_work: 0.21470 shift mean: 0.001 shift max: 0.007 19 r_work: 0.21469 shift mean: 0.000 shift max: 0.003 20 r_work: 0.21469 shift mean: 0.000 shift max: 0.003 21 r_work: 0.21468 shift mean: 0.000 shift max: 0.004 22 r_work: 0.21467 shift mean: 0.000 shift max: 0.004 23 r_work: 0.21466 shift mean: 0.000 shift max: 0.004 24 r_work: 0.21465 shift mean: 0.000 shift max: 0.005 25 r_work: 0.21464 shift mean: 0.000 shift max: 0.006 26 r_work: 0.21463 shift mean: 0.000 shift max: 0.008 27 r_work: 0.21463 shift mean: 0.001 shift max: 0.009 28 r_work: 0.21463 shift mean: 0.001 shift max: 0.011 29 r_work: 0.21463 shift mean: 0.001 shift max: 0.010 30 r_work: 0.21463 shift mean: 0.001 shift max: 0.014 31 r_work: 0.21463 shift mean: 0.001 shift max: 0.011 32 r_work: 0.21464 shift mean: 0.001 shift max: 0.013 33 r_work: 0.21464 shift mean: 0.001 shift max: 0.016 34 r_work: 0.21464 shift mean: 0.001 shift max: 0.014 35 r_work: 0.21463 shift mean: 0.001 shift max: 0.017 36 r_work: 0.21463 shift mean: 0.001 shift max: 0.015 37 r_work: 0.21463 shift mean: 0.001 shift max: 0.016 38 r_work: 0.21463 shift mean: 0.001 shift max: 0.020 39 r_work: 0.21464 shift mean: 0.001 shift max: 0.014 40 r_work: 0.21465 shift mean: 0.001 shift max: 0.018 41 r_work: 0.21464 shift mean: 0.001 shift max: 0.014 42 r_work: 0.21464 shift mean: 0.001 shift max: 0.015 43 r_work: 0.21463 shift mean: 0.001 shift max: 0.014 44 r_work: 0.21463 shift mean: 0.000 shift max: 0.011 45 r_work: 0.21462 shift mean: 0.001 shift max: 0.011 46 r_work: 0.21463 shift mean: 0.000 shift max: 0.007 47 r_work: 0.21462 shift mean: 0.000 shift max: 0.008 48 r_work: 0.21462 shift mean: 0.000 shift max: 0.008 49 r_work: 0.21462 shift mean: 0.000 shift max: 0.007 50 r_work: 0.21462 shift mean: 0.000 shift max: 0.010 51 r_work: 0.21462 shift mean: 0.000 shift max: 0.007 52 3: Rw: 0.2146 Rf: 0.2631 Rf-Rw: 0.0485 bond: 0.009 angle: 1.65 clash: 0.9 rota: 0.72 rama: f: 95.02 o: 0.22 Z: -2.27 cb: 0.00 shift start/prev: 0.241 0.015 n_fev: 52 r_work: 0.21462 shift mean: 0.000 shift max: 0.000 1 r_work: 0.21468 shift mean: 0.000 shift max: 0.012 2 r_work: 0.21466 shift mean: 0.000 shift max: 0.004 3 r_work: 0.21466 shift mean: 0.000 shift max: 0.001 4 r_work: 0.21465 shift mean: 0.000 shift max: 0.001 5 r_work: 0.21465 shift mean: 0.000 shift max: 0.001 6 r_work: 0.21465 shift mean: 0.000 shift max: 0.001 7 r_work: 0.21465 shift mean: 0.000 shift max: 0.001 8 r_work: 0.21465 shift mean: 0.000 shift max: 0.001 9 r_work: 0.21465 shift mean: 0.000 shift max: 0.000 10 r_work: 0.21465 shift mean: 0.000 shift max: 0.000 11 r_work: 0.21465 shift mean: 0.000 shift max: 0.000 12 r_work: 0.21466 shift mean: 0.000 shift max: 0.000 13 r_work: 0.21466 shift mean: 0.000 shift max: 0.001 14 r_work: 0.21466 shift mean: 0.000 shift max: 0.001 15 r_work: 0.21467 shift mean: 0.000 shift max: 0.001 16 r_work: 0.21467 shift mean: 0.000 shift max: 0.002 17 r_work: 0.21469 shift mean: 0.000 shift max: 0.003 18 r_work: 0.21473 shift mean: 0.000 shift max: 0.006 19 r_work: 0.21474 shift mean: 0.000 shift max: 0.003 20 r_work: 0.21474 shift mean: 0.000 shift max: 0.003 21 r_work: 0.21475 shift mean: 0.000 shift max: 0.003 22 r_work: 0.21475 shift mean: 0.000 shift max: 0.003 23 r_work: 0.21476 shift mean: 0.000 shift max: 0.003 24 r_work: 0.21476 shift mean: 0.000 shift max: 0.005 25 r_work: 0.21477 shift mean: 0.000 shift max: 0.005 26 r_work: 0.21477 shift mean: 0.000 shift max: 0.006 27 r_work: 0.21477 shift mean: 0.000 shift max: 0.006 28 r_work: 0.21477 shift mean: 0.000 shift max: 0.008 29 r_work: 0.21476 shift mean: 0.000 shift max: 0.007 30 r_work: 0.21476 shift mean: 0.000 shift max: 0.009 31 r_work: 0.21476 shift mean: 0.000 shift max: 0.008 32 r_work: 0.21474 shift mean: 0.000 shift max: 0.009 33 r_work: 0.21474 shift mean: 0.000 shift max: 0.010 34 r_work: 0.21475 shift mean: 0.000 shift max: 0.009 35 r_work: 0.21474 shift mean: 0.000 shift max: 0.011 36 r_work: 0.21474 shift mean: 0.000 shift max: 0.010 37 r_work: 0.21474 shift mean: 0.000 shift max: 0.009 38 r_work: 0.21473 shift mean: 0.000 shift max: 0.012 39 r_work: 0.21473 shift mean: 0.000 shift max: 0.008 40 r_work: 0.21473 shift mean: 0.000 shift max: 0.010 41 r_work: 0.21473 shift mean: 0.000 shift max: 0.008 42 r_work: 0.21473 shift mean: 0.000 shift max: 0.008 43 r_work: 0.21472 shift mean: 0.000 shift max: 0.008 44 r_work: 0.21473 shift mean: 0.000 shift max: 0.006 45 r_work: 0.21474 shift mean: 0.000 shift max: 0.006 46 r_work: 0.21474 shift mean: 0.000 shift max: 0.005 47 r_work: 0.21475 shift mean: 0.000 shift max: 0.005 48 r_work: 0.21476 shift mean: 0.000 shift max: 0.006 49 r_work: 0.21476 shift mean: 0.000 shift max: 0.005 50 r_work: 0.21476 shift mean: 0.000 shift max: 0.008 51 r_work: 0.21476 shift mean: 0.000 shift max: 0.006 52 4: Rw: 0.2148 Rf: 0.2634 Rf-Rw: 0.0487 bond: 0.009 angle: 1.65 clash: 0.9 rota: 0.72 rama: f: 95.02 o: 0.22 Z: -2.27 cb: 0.00 shift start/prev: 0.246 0.010 n_fev: 52 At refinement end: Rw: 0.2148 Rf: 0.2634 Rf-Rw: 0.0487 bond: 0.009 angle: 1.65 clash: 0.9 rota: 0.72 rama: f: 95.02 o: 0.22 Z: -2.27 cb: 0.00 shift start/prev: 0.246 0.010 Best Rwork, Rfree (after refinement): 0.2148 0.2634 See 1m10_refined.pdb in pdb folder. =============================================================================== Job complete usr+sys time: 1171.44 seconds wall clock time: 20 minutes 0.84 seconds (1200.84 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)