Starting qr.refine on Mon May 20 22:56:12 2024 by afonine =============================================================================== Processing files: ------------------------------------------------------------------------------- Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1x24/1x24.mtz Found model, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1x24.pdb Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- mode=refine restraints=qm engine=aimnet2 clustering=false minimizer=lbfgs number_of_weight_search_cycles=10 number_of_refine_cycles=5 expansion=true use_reduce=False select_within_radius=7 max_iterations_weight=100 max_bond_rmsd=0.01 max_angle_rmsd=1.7 stop_one_found_first_good_weight=False gradient_only=True Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { miller_array { file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1x24/1x24.mtz" } default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1x24/1x24.mtz" model { file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1x24.pdb" } default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1x24.pdb" } use_reduce = False cluster { clustering = false select_within_radius = 7 } expansion = true quantum { engine_name = mopac *aimnet2 torchani terachem turbomole pyscf orca \ gaussian xtb server } refine { number_of_weight_search_cycles = 10 max_iterations_weight = 100 gradient_only = True max_bond_rmsd = 0.01 stop_one_found_first_good_weight = False } Starting job =============================================================================== Validate inputs: ------------------------------------------------------------------------------- Refinement start **************** ------------------------------------------------------------------------------- Extracting fmodel ***************** start: r(all,work,free)=0.3983 0.3977 0.4035 n_refl.: 9450 re-set all scales: r(all,work,free)=0.3983 0.3977 0.4035 n_refl.: 9450 remove outliers: r(all,work,free)=0.3969 0.3961 0.4033 n_refl.: 9446 bulk-solvent and scaling: r(all,work,free)=0.2613 0.2603 0.2693 n_refl.: 9446 remove outliers: r(all,work,free)=0.2613 0.2603 0.2693 n_refl.: 9446 Resolution Compl Nwork Nfree R_work kiso kani kmask 25.192-14.006 95.24 89 11 0.3299 2157.532 1921.192 1.801 1.009 0.390 14.006-11.401 95.00 85 10 0.2144 2419.143 2463.906 1.644 1.012 0.338 11.401-9.290 97.27 153 25 0.1564 2881.431 2827.489 1.674 1.012 0.337 9.217-7.555 99.08 294 28 0.2097 1970.640 1932.654 1.624 1.010 0.330 7.516-6.153 99.14 515 63 0.2672 1284.949 1225.010 1.512 1.006 0.320 6.131-5.015 99.81 954 115 0.2623 1206.081 1134.324 1.341 1.001 0.270 5.003-4.077 99.75 1757 207 0.2220 1326.353 1281.040 1.550 0.992 0.240 4.074-3.318 98.51 3188 384 0.2946 792.577 741.774 1.536 0.977 0.121 3.316-3.104 91.27 1438 130 0.3647 447.868 392.383 1.350 0.966 0.100 Approximation of k_total with k_overall*exp(-b_overall*s**2/4) k_overall=1.5573 b_overall=3.9232 ------------------------------------------------------------------------------- Starting r-factors: ******************* r_work=0.2603 r_free=0.2693 ------------------------------------------------------------------------------- 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 PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A GLU 95": "OE1" <-> "OE2" Residue "A TYR 126": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 160": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B GLU 94": "OE1" <-> "OE2" Residue "B PHE 160": "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: 4962 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 2481 Number of conformers: 1 Conformer: "" Number of residues, atoms: 152, 2481 Classifications: {'peptide': 152} Modifications used: {'COO': 1, 'NH2': 1} Link IDs: {'PTRANS': 7, 'TRANS': 144} Chain: "B" Number of atoms: 2481 Number of conformers: 1 Conformer: "" Number of residues, atoms: 152, 2481 Classifications: {'peptide': 152} Modifications used: {'COO': 1, 'NH2': 1} Link IDs: {'PTRANS': 7, 'TRANS': 144} Time building chain proxies: 0.65, per 1000 atoms: 0.13 Number of scatterers: 4962 At special positions: 0 Unit cell: (146.891, 146.891, 146.891, 90, 90, 90) Space group: I 21 3 (No. 199) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 14 16.00 O 434 8.00 N 424 7.00 C 1580 6.00 H 2510 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS A 49 " - pdb=" SG CYS A 104 " distance=2.00 Simple disulfide: pdb=" SG CYS B 49 " - pdb=" SG CYS B 104 " distance=2.00 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: 0.98 Adding C-beta torsion restraints... Number of C-beta restraints generated: 572 Time building geometry restraints manager: 1.15 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: 2506 1.13 - 1.30: 398 1.30 - 1.47: 984 1.47 - 1.64: 1108 1.64 - 1.82: 20 Bond restraints: 5016 Sorted by residual: bond pdb=" N PRO B 9 " pdb=" CA PRO B 9 " ideal model delta sigma weight residual 1.466 1.506 -0.040 1.50e-02 4.44e+03 7.10e+00 bond pdb=" N PRO A 9 " pdb=" CA PRO A 9 " ideal model delta sigma weight residual 1.466 1.505 -0.039 1.50e-02 4.44e+03 6.83e+00 bond pdb=" CE1 HIS B 23 " pdb=" NE2 HIS B 23 " ideal model delta sigma weight residual 1.321 1.345 -0.024 1.00e-02 1.00e+04 5.96e+00 bond pdb=" CE1 HIS A 23 " pdb=" NE2 HIS A 23 " ideal model delta sigma weight residual 1.321 1.344 -0.023 1.00e-02 1.00e+04 5.45e+00 bond pdb=" CE1 HIS A 64 " pdb=" NE2 HIS A 64 " ideal model delta sigma weight residual 1.321 1.344 -0.023 1.00e-02 1.00e+04 5.26e+00 ... (remaining 5011 not shown) Histogram of bond angle deviations from ideal: 95.92 - 103.60: 59 103.60 - 111.28: 4966 111.28 - 118.95: 2110 118.95 - 126.63: 1923 126.63 - 134.31: 52 Bond angle restraints: 9110 Sorted by residual: angle pdb=" C CYS B 104 " pdb=" CA CYS B 104 " pdb=" CB CYS B 104 " ideal model delta sigma weight residual 110.10 119.22 -9.12 1.90e+00 2.77e-01 2.31e+01 angle pdb=" C CYS A 104 " pdb=" CA CYS A 104 " pdb=" CB CYS A 104 " ideal model delta sigma weight residual 110.10 118.60 -8.50 1.90e+00 2.77e-01 2.00e+01 angle pdb=" CA ASP A 72 " pdb=" CB ASP A 72 " pdb=" CG ASP A 72 " ideal model delta sigma weight residual 112.60 116.97 -4.37 1.00e+00 1.00e+00 1.91e+01 angle pdb=" CA ASP B 128 " pdb=" CB ASP B 128 " pdb=" CG ASP B 128 " ideal model delta sigma weight residual 112.60 116.62 -4.02 1.00e+00 1.00e+00 1.62e+01 angle pdb=" ND1 HIS A 64 " pdb=" CG HIS A 64 " pdb=" CD2 HIS A 64 " ideal model delta sigma weight residual 106.10 110.02 -3.92 1.00e+00 1.00e+00 1.54e+01 ... (remaining 9105 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.42: 2112 15.42 - 30.84: 160 30.84 - 46.25: 44 46.25 - 61.67: 24 61.67 - 77.09: 2 Dihedral angle restraints: 2342 sinusoidal: 1294 harmonic: 1048 Sorted by residual: dihedral pdb=" C CYS B 104 " pdb=" N CYS B 104 " pdb=" CA CYS B 104 " pdb=" CB CYS B 104 " ideal model delta harmonic sigma weight residual -122.60 -132.14 9.54 0 2.50e+00 1.60e-01 1.46e+01 dihedral pdb=" CG TRP A 84 " pdb=" CD1 TRP A 84 " pdb=" NE1 TRP A 84 " pdb=" HE1 TRP A 84 " ideal model delta harmonic sigma weight residual 180.00 161.03 18.97 0 5.00e+00 4.00e-02 1.44e+01 dihedral pdb=" CA ILE A 90 " pdb=" C ILE A 90 " pdb=" N LYS A 91 " pdb=" CA LYS A 91 " ideal model delta harmonic sigma weight residual -180.00 -161.62 -18.38 0 5.00e+00 4.00e-02 1.35e+01 ... (remaining 2339 not shown) Histogram of chiral volume deviations from ideal: 0.001 - 0.064: 176 0.064 - 0.128: 109 0.128 - 0.191: 55 0.191 - 0.255: 29 0.255 - 0.318: 11 Chirality restraints: 380 Sorted by residual: chirality pdb=" CA ARG A 138 " pdb=" N ARG A 138 " pdb=" C ARG A 138 " pdb=" CB ARG A 138 " both_signs ideal model delta sigma weight residual False 2.51 2.19 0.32 2.00e-01 2.50e+01 2.53e+00 chirality pdb=" CA ARG B 138 " pdb=" N ARG B 138 " pdb=" C ARG B 138 " pdb=" CB ARG B 138 " both_signs ideal model delta sigma weight residual False 2.51 2.19 0.32 2.00e-01 2.50e+01 2.53e+00 chirality pdb=" CA CYS B 104 " pdb=" N CYS B 104 " pdb=" C CYS B 104 " pdb=" CB CYS B 104 " both_signs ideal model delta sigma weight residual False 2.51 2.20 0.31 2.00e-01 2.50e+01 2.36e+00 ... (remaining 377 not shown) Planarity restraints: 718 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP A 84 " -0.044 2.00e-02 2.50e+03 7.47e-02 2.23e+02 pdb=" CG TRP A 84 " -0.046 2.00e-02 2.50e+03 pdb=" CD1 TRP A 84 " -0.013 2.00e-02 2.50e+03 pdb=" CD2 TRP A 84 " -0.067 2.00e-02 2.50e+03 pdb=" NE1 TRP A 84 " -0.061 2.00e-02 2.50e+03 pdb=" CE2 TRP A 84 " -0.071 2.00e-02 2.50e+03 pdb=" CE3 TRP A 84 " 0.001 2.00e-02 2.50e+03 pdb=" CZ2 TRP A 84 " -0.059 2.00e-02 2.50e+03 pdb=" CZ3 TRP A 84 " 0.031 2.00e-02 2.50e+03 pdb=" CH2 TRP A 84 " -0.010 2.00e-02 2.50e+03 pdb=" HD1 TRP A 84 " 0.053 2.00e-02 2.50e+03 pdb=" HE1 TRP A 84 " 0.218 2.00e-02 2.50e+03 pdb=" HE3 TRP A 84 " 0.054 2.00e-02 2.50e+03 pdb=" HZ2 TRP A 84 " -0.076 2.00e-02 2.50e+03 pdb=" HZ3 TRP A 84 " 0.090 2.00e-02 2.50e+03 pdb=" HH2 TRP A 84 " -0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP B 84 " 0.050 2.00e-02 2.50e+03 7.43e-02 2.21e+02 pdb=" CG TRP B 84 " 0.047 2.00e-02 2.50e+03 pdb=" CD1 TRP B 84 " 0.011 2.00e-02 2.50e+03 pdb=" CD2 TRP B 84 " 0.067 2.00e-02 2.50e+03 pdb=" NE1 TRP B 84 " 0.057 2.00e-02 2.50e+03 pdb=" CE2 TRP B 84 " 0.071 2.00e-02 2.50e+03 pdb=" CE3 TRP B 84 " -0.002 2.00e-02 2.50e+03 pdb=" CZ2 TRP B 84 " 0.059 2.00e-02 2.50e+03 pdb=" CZ3 TRP B 84 " -0.031 2.00e-02 2.50e+03 pdb=" CH2 TRP B 84 " 0.011 2.00e-02 2.50e+03 pdb=" HD1 TRP B 84 " -0.057 2.00e-02 2.50e+03 pdb=" HE1 TRP B 84 " -0.214 2.00e-02 2.50e+03 pdb=" HE3 TRP B 84 " -0.056 2.00e-02 2.50e+03 pdb=" HZ2 TRP B 84 " 0.075 2.00e-02 2.50e+03 pdb=" HZ3 TRP B 84 " -0.092 2.00e-02 2.50e+03 pdb=" HH2 TRP B 84 " 0.004 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG B 93 " 0.010 9.50e-02 1.11e+02 9.83e-02 2.17e+02 pdb=" NE ARG B 93 " -0.007 2.00e-02 2.50e+03 pdb=" CZ ARG B 93 " -0.054 2.00e-02 2.50e+03 pdb=" NH1 ARG B 93 " -0.137 2.00e-02 2.50e+03 pdb=" NH2 ARG B 93 " -0.087 2.00e-02 2.50e+03 pdb="HH11 ARG B 93 " 0.068 2.00e-02 2.50e+03 pdb="HH12 ARG B 93 " 0.139 2.00e-02 2.50e+03 pdb="HH21 ARG B 93 " 0.163 2.00e-02 2.50e+03 pdb="HH22 ARG B 93 " -0.085 2.00e-02 2.50e+03 ... (remaining 715 not shown) Histogram of nonbonded interaction distances: 1.48 - 2.10: 295 2.10 - 2.73: 8006 2.73 - 3.35: 15431 3.35 - 3.98: 20691 3.98 - 4.60: 31057 Nonbonded interactions: 75480 Sorted by model distance: nonbonded pdb=" OXT PHE A 160 " pdb=" H PHE B 160 " model vdw sym.op. 1.478 1.800 z-1/2,-x+1/2,-y+1 nonbonded pdb="HG23 THR B 13 " pdb=" HG2 GLN B 135 " model vdw sym.op. 1.500 2.340 -y+1/2,-z+1,x+1/2 nonbonded pdb=" HD3 LYS A 151 " pdb="HD22 ASN B 78 " model vdw sym.op. 1.546 2.170 -x+1/2,y,-z+1 nonbonded pdb=" OE2 GLU B 35 " pdb=" HZ1 LYS B 39 " model vdw 1.603 1.800 nonbonded pdb=" OE2 GLU A 35 " pdb=" HZ1 LYS A 39 " model vdw 1.616 1.800 ... (remaining 75475 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 434 7.97 2 N 424 6.97 2 C 1580 5.97 2 H 2510 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: 0.2603 Rf: 0.2693 Rf-Rw: 0.0089 bond: 0.009 angle: 1.53 clash: 0.2 rota: 3.76 rama: f: 93.67 o: 1.00 Z: -2.44 cb: 0.35 shift start/prev: 0.034 0.034 Optimal weight search: Data weight (initial): 138.70303364950118 r_work: 0.26033 shift mean: 0.000 shift max: 0.000 1 r_work: 0.25656 shift mean: 0.006 shift max: 0.200 2 r_work: 0.25656 shift mean: 0.000 shift max: 0.000 3 r_work: 0.25707 shift mean: 0.001 shift max: 0.029 4 r_work: 0.25746 shift mean: 0.001 shift max: 0.020 5 r_work: 0.25769 shift mean: 0.000 shift max: 0.016 6 r_work: 0.25784 shift mean: 0.000 shift max: 0.013 7 r_work: 0.25792 shift mean: 0.000 shift max: 0.010 8 r_work: 0.25794 shift mean: 0.000 shift max: 0.007 9 r_work: 0.25792 shift mean: 0.000 shift max: 0.006 10 r_work: 0.25789 shift mean: 0.000 shift max: 0.005 11 r_work: 0.25781 shift mean: 0.000 shift max: 0.006 12 r_work: 0.25770 shift mean: 0.000 shift max: 0.007 13 r_work: 0.25758 shift mean: 0.000 shift max: 0.008 14 r_work: 0.25742 shift mean: 0.000 shift max: 0.009 15 r_work: 0.25721 shift mean: 0.000 shift max: 0.011 16 r_work: 0.25690 shift mean: 0.001 shift max: 0.015 17 r_work: 0.25642 shift mean: 0.001 shift max: 0.022 18 r_work: 0.25574 shift mean: 0.001 shift max: 0.031 19 r_work: 0.25468 shift mean: 0.002 shift max: 0.043 20 r_work: 0.25263 shift mean: 0.004 shift max: 0.078 21 r_work: 0.25175 shift mean: 0.002 shift max: 0.036 22 r_work: 0.25085 shift mean: 0.002 shift max: 0.036 23 r_work: 0.24986 shift mean: 0.002 shift max: 0.041 24 r_work: 0.24892 shift mean: 0.002 shift max: 0.040 25 r_work: 0.24809 shift mean: 0.002 shift max: 0.036 26 r_work: 0.24726 shift mean: 0.002 shift max: 0.039 27 r_work: 0.24644 shift mean: 0.002 shift max: 0.039 28 r_work: 0.24565 shift mean: 0.003 shift max: 0.040 29 r_work: 0.24487 shift mean: 0.003 shift max: 0.042 30 r_work: 0.24409 shift mean: 0.003 shift max: 0.040 31 r_work: 0.24331 shift mean: 0.003 shift max: 0.041 32 r_work: 0.24260 shift mean: 0.003 shift max: 0.037 33 r_work: 0.24192 shift mean: 0.003 shift max: 0.037 34 r_work: 0.24129 shift mean: 0.003 shift max: 0.033 35 r_work: 0.24068 shift mean: 0.003 shift max: 0.030 36 r_work: 0.24015 shift mean: 0.003 shift max: 0.026 37 r_work: 0.23955 shift mean: 0.003 shift max: 0.034 38 r_work: 0.23914 shift mean: 0.002 shift max: 0.023 39 r_work: 0.23863 shift mean: 0.003 shift max: 0.030 40 r_work: 0.23821 shift mean: 0.003 shift max: 0.025 41 r_work: 0.23776 shift mean: 0.003 shift max: 0.028 42 r_work: 0.23722 shift mean: 0.003 shift max: 0.033 43 r_work: 0.23677 shift mean: 0.003 shift max: 0.029 44 r_work: 0.23627 shift mean: 0.003 shift max: 0.034 45 r_work: 0.23592 shift mean: 0.002 shift max: 0.025 46 r_work: 0.23552 shift mean: 0.003 shift max: 0.030 47 r_work: 0.23515 shift mean: 0.003 shift max: 0.027 48 r_work: 0.23487 shift mean: 0.002 shift max: 0.023 49 r_work: 0.23454 shift mean: 0.003 shift max: 0.028 50 r_work: 0.23432 shift mean: 0.002 shift max: 0.019 51 r_work: 0.23406 shift mean: 0.002 shift max: 0.024 52 r_work: 0.23383 shift mean: 0.002 shift max: 0.022 53 r_work: 0.23362 shift mean: 0.002 shift max: 0.025 54 r_work: 0.23340 shift mean: 0.002 shift max: 0.025 55 r_work: 0.23321 shift mean: 0.002 shift max: 0.023 56 r_work: 0.23297 shift mean: 0.003 shift max: 0.029 57 r_work: 0.23282 shift mean: 0.002 shift max: 0.020 58 r_work: 0.23262 shift mean: 0.002 shift max: 0.024 59 r_work: 0.23249 shift mean: 0.002 shift max: 0.020 60 r_work: 0.23234 shift mean: 0.002 shift max: 0.019 61 r_work: 0.23216 shift mean: 0.002 shift max: 0.021 62 r_work: 0.23204 shift mean: 0.002 shift max: 0.015 63 r_work: 0.23187 shift mean: 0.002 shift max: 0.018 64 r_work: 0.23176 shift mean: 0.002 shift max: 0.014 65 r_work: 0.23162 shift mean: 0.002 shift max: 0.014 66 r_work: 0.23149 shift mean: 0.002 shift max: 0.015 67 r_work: 0.23136 shift mean: 0.002 shift max: 0.014 68 r_work: 0.23124 shift mean: 0.002 shift max: 0.015 69 r_work: 0.23112 shift mean: 0.001 shift max: 0.013 70 r_work: 0.23100 shift mean: 0.002 shift max: 0.014 71 r_work: 0.23090 shift mean: 0.001 shift max: 0.012 72 r_work: 0.23079 shift mean: 0.002 shift max: 0.012 73 r_work: 0.23066 shift mean: 0.001 shift max: 0.011 74 r_work: 0.23055 shift mean: 0.001 shift max: 0.012 75 r_work: 0.23044 shift mean: 0.001 shift max: 0.013 76 r_work: 0.23033 shift mean: 0.001 shift max: 0.013 77 r_work: 0.23022 shift mean: 0.001 shift max: 0.014 78 r_work: 0.23012 shift mean: 0.001 shift max: 0.014 79 r_work: 0.23003 shift mean: 0.001 shift max: 0.015 80 r_work: 0.22994 shift mean: 0.001 shift max: 0.014 81 r_work: 0.22985 shift mean: 0.001 shift max: 0.016 82 r_work: 0.22979 shift mean: 0.001 shift max: 0.015 83 r_work: 0.22971 shift mean: 0.001 shift max: 0.017 84 r_work: 0.22964 shift mean: 0.001 shift max: 0.016 85 r_work: 0.22955 shift mean: 0.001 shift max: 0.018 86 r_work: 0.22949 shift mean: 0.001 shift max: 0.017 87 r_work: 0.22944 shift mean: 0.001 shift max: 0.019 88 r_work: 0.22938 shift mean: 0.001 shift max: 0.017 89 r_work: 0.22933 shift mean: 0.001 shift max: 0.019 90 r_work: 0.22928 shift mean: 0.001 shift max: 0.018 91 r_work: 0.22920 shift mean: 0.001 shift max: 0.019 92 r_work: 0.22916 shift mean: 0.001 shift max: 0.018 93 r_work: 0.22908 shift mean: 0.001 shift max: 0.019 94 r_work: 0.22903 shift mean: 0.001 shift max: 0.017 95 r_work: 0.22897 shift mean: 0.001 shift max: 0.018 96 r_work: 0.22891 shift mean: 0.001 shift max: 0.016 97 r_work: 0.22885 shift mean: 0.001 shift max: 0.017 98 r_work: 0.22881 shift mean: 0.001 shift max: 0.017 99 r_work: 0.22874 shift mean: 0.001 shift max: 0.017 100 r_work: 0.22869 shift mean: 0.001 shift max: 0.015 101 r_work: 0.22864 shift mean: 0.001 shift max: 0.014 102 0: Rw: 0.2286 Rf: 0.2550 Rf-Rw: 0.0264 bond: 0.009 angle: 1.57 clash: 1.2 rota: 3.76 rama: f: 93.00 o: 1.00 Z: -2.02 cb: 0.00 shift start/prev: 0.161 0.129 rws(prev): 1.000 rws: 1.000 n_fev: 102 0: Rw: 0.2286 Rf: 0.2550 Rf-Rw: 0.0264 bond: 0.009 angle: 1.57 clash: 1.2 rota: 3.76 rama: f: 93.00 o: 1.00 Z: -2.02 cb: 0.00 shift start/prev: 0.161 0.129 rws(prev): 1.000 rws: 0.667 n_fev: 102 (NEXT) r_work: 0.26033 shift mean: 0.000 shift max: 0.000 1 r_work: 0.25508 shift mean: 0.007 shift max: 0.200 2 r_work: 0.25508 shift mean: 0.000 shift max: 0.000 3 r_work: 0.25575 shift mean: 0.001 shift max: 0.026 4 r_work: 0.25621 shift mean: 0.001 shift max: 0.019 5 r_work: 0.25654 shift mean: 0.001 shift max: 0.016 6 r_work: 0.25674 shift mean: 0.000 shift max: 0.013 7 r_work: 0.25682 shift mean: 0.000 shift max: 0.010 8 r_work: 0.25683 shift mean: 0.000 shift max: 0.007 9 r_work: 0.25677 shift mean: 0.000 shift max: 0.006 10 r_work: 0.25669 shift mean: 0.000 shift max: 0.007 11 r_work: 0.25656 shift mean: 0.000 shift max: 0.007 12 r_work: 0.25640 shift mean: 0.000 shift max: 0.008 13 r_work: 0.25619 shift mean: 0.001 shift max: 0.010 14 r_work: 0.25592 shift mean: 0.001 shift max: 0.012 15 r_work: 0.25551 shift mean: 0.001 shift max: 0.016 16 r_work: 0.25490 shift mean: 0.001 shift max: 0.023 17 r_work: 0.25396 shift mean: 0.002 shift max: 0.033 18 r_work: 0.25257 shift mean: 0.003 shift max: 0.046 19 r_work: 0.24995 shift mean: 0.005 shift max: 0.083 20 r_work: 0.24861 shift mean: 0.003 shift max: 0.043 21 r_work: 0.24731 shift mean: 0.003 shift max: 0.043 22 r_work: 0.24578 shift mean: 0.003 shift max: 0.053 23 r_work: 0.24461 shift mean: 0.003 shift max: 0.042 24 r_work: 0.24360 shift mean: 0.003 shift max: 0.039 25 r_work: 0.24248 shift mean: 0.003 shift max: 0.045 26 r_work: 0.24148 shift mean: 0.003 shift max: 0.042 27 r_work: 0.24055 shift mean: 0.003 shift max: 0.041 28 r_work: 0.23950 shift mean: 0.004 shift max: 0.048 29 r_work: 0.23858 shift mean: 0.004 shift max: 0.042 30 r_work: 0.23763 shift mean: 0.004 shift max: 0.045 31 r_work: 0.23685 shift mean: 0.004 shift max: 0.038 32 r_work: 0.23601 shift mean: 0.004 shift max: 0.043 33 r_work: 0.23535 shift mean: 0.004 shift max: 0.034 34 r_work: 0.23464 shift mean: 0.004 shift max: 0.036 35 r_work: 0.23415 shift mean: 0.003 shift max: 0.027 36 r_work: 0.23347 shift mean: 0.004 shift max: 0.030 37 r_work: 0.23297 shift mean: 0.003 shift max: 0.026 38 r_work: 0.23234 shift mean: 0.004 shift max: 0.031 39 r_work: 0.23178 shift mean: 0.004 shift max: 0.029 40 r_work: 0.23123 shift mean: 0.004 shift max: 0.028 41 r_work: 0.23063 shift mean: 0.004 shift max: 0.033 42 r_work: 0.23017 shift mean: 0.003 shift max: 0.026 43 r_work: 0.22970 shift mean: 0.004 shift max: 0.028 44 r_work: 0.22930 shift mean: 0.003 shift max: 0.025 45 r_work: 0.22895 shift mean: 0.003 shift max: 0.024 46 r_work: 0.22856 shift mean: 0.003 shift max: 0.028 47 r_work: 0.22831 shift mean: 0.002 shift max: 0.018 48 r_work: 0.22802 shift mean: 0.003 shift max: 0.025 49 r_work: 0.22771 shift mean: 0.003 shift max: 0.029 50 r_work: 0.22745 shift mean: 0.003 shift max: 0.031 51 r_work: 0.22718 shift mean: 0.003 shift max: 0.034 52 r_work: 0.22696 shift mean: 0.002 shift max: 0.029 53 r_work: 0.22678 shift mean: 0.003 shift max: 0.031 54 r_work: 0.22664 shift mean: 0.002 shift max: 0.024 55 r_work: 0.22649 shift mean: 0.002 shift max: 0.025 56 r_work: 0.22635 shift mean: 0.002 shift max: 0.026 57 r_work: 0.22624 shift mean: 0.002 shift max: 0.019 58 r_work: 0.22608 shift mean: 0.002 shift max: 0.024 59 r_work: 0.22596 shift mean: 0.002 shift max: 0.018 60 r_work: 0.22583 shift mean: 0.002 shift max: 0.019 61 r_work: 0.22568 shift mean: 0.002 shift max: 0.017 62 r_work: 0.22555 shift mean: 0.002 shift max: 0.015 63 r_work: 0.22541 shift mean: 0.002 shift max: 0.015 64 r_work: 0.22531 shift mean: 0.002 shift max: 0.013 65 r_work: 0.22519 shift mean: 0.002 shift max: 0.016 66 r_work: 0.22507 shift mean: 0.002 shift max: 0.012 67 r_work: 0.22497 shift mean: 0.002 shift max: 0.013 68 r_work: 0.22484 shift mean: 0.002 shift max: 0.012 69 r_work: 0.22472 shift mean: 0.002 shift max: 0.011 70 r_work: 0.22458 shift mean: 0.002 shift max: 0.013 71 r_work: 0.22448 shift mean: 0.002 shift max: 0.011 72 r_work: 0.22433 shift mean: 0.002 shift max: 0.014 73 r_work: 0.22420 shift mean: 0.002 shift max: 0.012 74 r_work: 0.22407 shift mean: 0.002 shift max: 0.014 75 r_work: 0.22396 shift mean: 0.002 shift max: 0.012 76 r_work: 0.22383 shift mean: 0.002 shift max: 0.015 77 r_work: 0.22373 shift mean: 0.001 shift max: 0.012 78 r_work: 0.22362 shift mean: 0.002 shift max: 0.014 79 r_work: 0.22352 shift mean: 0.002 shift max: 0.014 80 r_work: 0.22341 shift mean: 0.002 shift max: 0.015 81 r_work: 0.22328 shift mean: 0.002 shift max: 0.016 82 r_work: 0.22318 shift mean: 0.002 shift max: 0.016 83 r_work: 0.22308 shift mean: 0.002 shift max: 0.016 84 r_work: 0.22297 shift mean: 0.002 shift max: 0.018 85 r_work: 0.22289 shift mean: 0.001 shift max: 0.014 86 r_work: 0.22281 shift mean: 0.001 shift max: 0.018 87 r_work: 0.22274 shift mean: 0.001 shift max: 0.015 88 r_work: 0.22265 shift mean: 0.001 shift max: 0.018 89 r_work: 0.22256 shift mean: 0.001 shift max: 0.017 90 r_work: 0.22250 shift mean: 0.001 shift max: 0.018 91 r_work: 0.22242 shift mean: 0.001 shift max: 0.018 92 r_work: 0.22236 shift mean: 0.001 shift max: 0.016 93 r_work: 0.22231 shift mean: 0.001 shift max: 0.019 94 r_work: 0.22225 shift mean: 0.001 shift max: 0.015 95 r_work: 0.22219 shift mean: 0.001 shift max: 0.017 96 r_work: 0.22213 shift mean: 0.001 shift max: 0.016 97 r_work: 0.22208 shift mean: 0.001 shift max: 0.014 98 r_work: 0.22203 shift mean: 0.001 shift max: 0.017 99 r_work: 0.22200 shift mean: 0.001 shift max: 0.014 100 r_work: 0.22194 shift mean: 0.001 shift max: 0.016 101 r_work: 0.22189 shift mean: 0.001 shift max: 0.015 102 1: Rw: 0.2219 Rf: 0.2540 Rf-Rw: 0.0321 bond: 0.009 angle: 1.60 clash: 1.6 rota: 4.14 rama: f: 93.33 o: 1.00 Z: -2.02 cb: 0.00 shift start/prev: 0.186 0.034 rws(prev): 0.667 rws: 0.667 n_fev: 102 1: Rw: 0.2219 Rf: 0.2540 Rf-Rw: 0.0321 bond: 0.009 angle: 1.60 clash: 1.6 rota: 4.14 rama: f: 93.33 o: 1.00 Z: -2.02 cb: 0.00 shift start/prev: 0.186 0.034 rws(prev): 0.667 rws: 0.444 n_fev: 102 (NEXT) r_work: 0.26033 shift mean: 0.000 shift max: 0.000 1 r_work: 0.25316 shift mean: 0.008 shift max: 0.200 2 r_work: 0.25316 shift mean: 0.000 shift max: 0.000 3 r_work: 0.25396 shift mean: 0.001 shift max: 0.022 4 r_work: 0.25458 shift mean: 0.001 shift max: 0.017 5 r_work: 0.25494 shift mean: 0.001 shift max: 0.015 6 r_work: 0.25512 shift mean: 0.001 shift max: 0.012 7 r_work: 0.25516 shift mean: 0.001 shift max: 0.009 8 r_work: 0.25510 shift mean: 0.001 shift max: 0.007 9 r_work: 0.25498 shift mean: 0.001 shift max: 0.008 10 r_work: 0.25480 shift mean: 0.001 shift max: 0.010 11 r_work: 0.25456 shift mean: 0.001 shift max: 0.011 12 r_work: 0.25425 shift mean: 0.001 shift max: 0.012 13 r_work: 0.25384 shift mean: 0.001 shift max: 0.015 14 r_work: 0.25323 shift mean: 0.001 shift max: 0.020 15 r_work: 0.25233 shift mean: 0.002 shift max: 0.028 16 r_work: 0.25093 shift mean: 0.003 shift max: 0.040 17 r_work: 0.24875 shift mean: 0.004 shift max: 0.060 18 r_work: 0.24519 shift mean: 0.007 shift max: 0.102 19 r_work: 0.24339 shift mean: 0.004 shift max: 0.054 20 r_work: 0.24168 shift mean: 0.004 shift max: 0.056 21 r_work: 0.23974 shift mean: 0.005 shift max: 0.064 22 r_work: 0.23832 shift mean: 0.004 shift max: 0.049 23 r_work: 0.23667 shift mean: 0.005 shift max: 0.060 24 r_work: 0.23553 shift mean: 0.004 shift max: 0.046 25 r_work: 0.23430 shift mean: 0.004 shift max: 0.048 26 r_work: 0.23310 shift mean: 0.005 shift max: 0.056 27 r_work: 0.23219 shift mean: 0.004 shift max: 0.043 28 r_work: 0.23114 shift mean: 0.006 shift max: 0.053 29 r_work: 0.23043 shift mean: 0.004 shift max: 0.037 30 r_work: 0.22961 shift mean: 0.005 shift max: 0.042 31 r_work: 0.22893 shift mean: 0.004 shift max: 0.035 32 r_work: 0.22822 shift mean: 0.005 shift max: 0.031 33 r_work: 0.22747 shift mean: 0.005 shift max: 0.033 34 r_work: 0.22682 shift mean: 0.005 shift max: 0.030 35 r_work: 0.22613 shift mean: 0.005 shift max: 0.033 36 r_work: 0.22554 shift mean: 0.005 shift max: 0.029 37 r_work: 0.22495 shift mean: 0.005 shift max: 0.030 38 r_work: 0.22442 shift mean: 0.004 shift max: 0.027 39 r_work: 0.22395 shift mean: 0.004 shift max: 0.025 40 r_work: 0.22346 shift mean: 0.004 shift max: 0.028 41 r_work: 0.22309 shift mean: 0.003 shift max: 0.021 42 r_work: 0.22266 shift mean: 0.004 shift max: 0.029 43 r_work: 0.22232 shift mean: 0.003 shift max: 0.025 44 r_work: 0.22196 shift mean: 0.003 shift max: 0.028 45 r_work: 0.22164 shift mean: 0.004 shift max: 0.032 46 r_work: 0.22137 shift mean: 0.003 shift max: 0.027 47 r_work: 0.22109 shift mean: 0.003 shift max: 0.034 48 r_work: 0.22086 shift mean: 0.003 shift max: 0.026 49 r_work: 0.22064 shift mean: 0.003 shift max: 0.029 50 r_work: 0.22040 shift mean: 0.003 shift max: 0.033 51 r_work: 0.22024 shift mean: 0.002 shift max: 0.023 52 r_work: 0.22001 shift mean: 0.003 shift max: 0.030 53 r_work: 0.21985 shift mean: 0.002 shift max: 0.020 54 r_work: 0.21970 shift mean: 0.003 shift max: 0.021 55 r_work: 0.21955 shift mean: 0.003 shift max: 0.023 56 r_work: 0.21943 shift mean: 0.002 shift max: 0.017 57 r_work: 0.21929 shift mean: 0.003 shift max: 0.018 58 r_work: 0.21918 shift mean: 0.002 shift max: 0.012 59 r_work: 0.21904 shift mean: 0.002 shift max: 0.014 60 r_work: 0.21894 shift mean: 0.002 shift max: 0.014 61 r_work: 0.21883 shift mean: 0.002 shift max: 0.012 62 r_work: 0.21867 shift mean: 0.003 shift max: 0.017 63 r_work: 0.21857 shift mean: 0.002 shift max: 0.012 64 r_work: 0.21844 shift mean: 0.002 shift max: 0.016 65 r_work: 0.21831 shift mean: 0.002 shift max: 0.014 66 r_work: 0.21816 shift mean: 0.002 shift max: 0.015 67 r_work: 0.21802 shift mean: 0.002 shift max: 0.015 68 r_work: 0.21788 shift mean: 0.002 shift max: 0.014 69 r_work: 0.21773 shift mean: 0.002 shift max: 0.015 70 r_work: 0.21760 shift mean: 0.002 shift max: 0.012 71 r_work: 0.21745 shift mean: 0.002 shift max: 0.014 72 r_work: 0.21734 shift mean: 0.002 shift max: 0.012 73 r_work: 0.21721 shift mean: 0.002 shift max: 0.013 74 r_work: 0.21712 shift mean: 0.002 shift max: 0.013 75 r_work: 0.21700 shift mean: 0.002 shift max: 0.013 76 r_work: 0.21689 shift mean: 0.002 shift max: 0.013 77 r_work: 0.21681 shift mean: 0.002 shift max: 0.013 78 r_work: 0.21673 shift mean: 0.002 shift max: 0.013 79 r_work: 0.21665 shift mean: 0.002 shift max: 0.015 80 r_work: 0.21655 shift mean: 0.002 shift max: 0.014 81 r_work: 0.21646 shift mean: 0.002 shift max: 0.016 82 r_work: 0.21639 shift mean: 0.002 shift max: 0.014 83 r_work: 0.21632 shift mean: 0.002 shift max: 0.017 84 r_work: 0.21626 shift mean: 0.002 shift max: 0.016 85 r_work: 0.21620 shift mean: 0.002 shift max: 0.017 86 r_work: 0.21613 shift mean: 0.002 shift max: 0.017 87 r_work: 0.21606 shift mean: 0.002 shift max: 0.018 88 r_work: 0.21600 shift mean: 0.002 shift max: 0.018 89 r_work: 0.21593 shift mean: 0.002 shift max: 0.018 90 r_work: 0.21586 shift mean: 0.002 shift max: 0.018 91 r_work: 0.21580 shift mean: 0.002 shift max: 0.019 92 r_work: 0.21573 shift mean: 0.001 shift max: 0.017 93 r_work: 0.21567 shift mean: 0.002 shift max: 0.018 94 r_work: 0.21562 shift mean: 0.001 shift max: 0.016 95 r_work: 0.21555 shift mean: 0.001 shift max: 0.017 96 r_work: 0.21549 shift mean: 0.001 shift max: 0.016 97 r_work: 0.21544 shift mean: 0.001 shift max: 0.016 98 r_work: 0.21538 shift mean: 0.001 shift max: 0.016 99 r_work: 0.21532 shift mean: 0.001 shift max: 0.015 100 r_work: 0.21525 shift mean: 0.001 shift max: 0.015 101 r_work: 0.21519 shift mean: 0.001 shift max: 0.014 102 2: Rw: 0.2152 Rf: 0.2539 Rf-Rw: 0.0387 bond: 0.009 angle: 1.66 clash: 2.0 rota: 4.89 rama: f: 93.67 o: 1.00 Z: -2.16 cb: 0.35 shift start/prev: 0.218 0.041 rws(prev): 0.444 rws: 0.444 n_fev: 102 2: Rw: 0.2152 Rf: 0.2539 Rf-Rw: 0.0387 bond: 0.009 angle: 1.66 clash: 2.0 rota: 4.89 rama: f: 93.67 o: 1.00 Z: -2.16 cb: 0.35 shift start/prev: 0.218 0.041 rws(prev): 0.444 rws: 0.296 n_fev: 102 (NEXT) r_work: 0.26033 shift mean: 0.000 shift max: 0.000 1 r_work: 0.25323 shift mean: 0.008 shift max: 0.146 2 r_work: 0.25323 shift mean: 0.000 shift max: 0.000 3 r_work: 0.25368 shift mean: 0.001 shift max: 0.010 4 r_work: 0.25393 shift mean: 0.001 shift max: 0.011 5 r_work: 0.25392 shift mean: 0.001 shift max: 0.010 6 r_work: 0.25370 shift mean: 0.001 shift max: 0.013 7 r_work: 0.25323 shift mean: 0.001 shift max: 0.019 8 r_work: 0.25263 shift mean: 0.001 shift max: 0.021 9 r_work: 0.25198 shift mean: 0.001 shift max: 0.023 10 r_work: 0.25115 shift mean: 0.002 shift max: 0.026 11 r_work: 0.25013 shift mean: 0.002 shift max: 0.031 12 r_work: 0.24859 shift mean: 0.003 shift max: 0.043 13 r_work: 0.24632 shift mean: 0.004 shift max: 0.059 14 r_work: 0.24259 shift mean: 0.008 shift max: 0.097 15 r_work: 0.24049 shift mean: 0.004 shift max: 0.058 16 r_work: 0.23847 shift mean: 0.005 shift max: 0.059 17 r_work: 0.23597 shift mean: 0.006 shift max: 0.077 18 r_work: 0.23434 shift mean: 0.005 shift max: 0.058 19 r_work: 0.23274 shift mean: 0.005 shift max: 0.063 20 r_work: 0.23128 shift mean: 0.005 shift max: 0.062 21 r_work: 0.22997 shift mean: 0.005 shift max: 0.058 22 r_work: 0.22858 shift mean: 0.007 shift max: 0.069 23 r_work: 0.22770 shift mean: 0.004 shift max: 0.043 24 r_work: 0.22668 shift mean: 0.006 shift max: 0.047 25 r_work: 0.22561 shift mean: 0.006 shift max: 0.052 26 r_work: 0.22462 shift mean: 0.006 shift max: 0.040 27 r_work: 0.22357 shift mean: 0.007 shift max: 0.045 28 r_work: 0.22280 shift mean: 0.006 shift max: 0.034 29 r_work: 0.22197 shift mean: 0.006 shift max: 0.039 30 r_work: 0.22129 shift mean: 0.006 shift max: 0.034 31 r_work: 0.22065 shift mean: 0.005 shift max: 0.033 32 r_work: 0.21992 shift mean: 0.006 shift max: 0.039 33 r_work: 0.21945 shift mean: 0.004 shift max: 0.027 34 r_work: 0.21883 shift mean: 0.005 shift max: 0.032 35 r_work: 0.21830 shift mean: 0.005 shift max: 0.028 36 r_work: 0.21778 shift mean: 0.005 shift max: 0.028 37 r_work: 0.21727 shift mean: 0.005 shift max: 0.031 38 r_work: 0.21684 shift mean: 0.004 shift max: 0.030 39 r_work: 0.21633 shift mean: 0.005 shift max: 0.036 40 r_work: 0.21600 shift mean: 0.003 shift max: 0.027 41 r_work: 0.21560 shift mean: 0.004 shift max: 0.032 42 r_work: 0.21526 shift mean: 0.004 shift max: 0.030 43 r_work: 0.21497 shift mean: 0.003 shift max: 0.027 44 r_work: 0.21463 shift mean: 0.004 shift max: 0.033 45 r_work: 0.21437 shift mean: 0.003 shift max: 0.024 46 r_work: 0.21408 shift mean: 0.004 shift max: 0.030 47 r_work: 0.21383 shift mean: 0.003 shift max: 0.024 48 r_work: 0.21360 shift mean: 0.003 shift max: 0.024 49 r_work: 0.21338 shift mean: 0.004 shift max: 0.023 50 r_work: 0.21318 shift mean: 0.003 shift max: 0.021 51 r_work: 0.21298 shift mean: 0.003 shift max: 0.021 52 r_work: 0.21282 shift mean: 0.003 shift max: 0.019 53 r_work: 0.21266 shift mean: 0.003 shift max: 0.021 54 r_work: 0.21249 shift mean: 0.003 shift max: 0.019 55 r_work: 0.21234 shift mean: 0.003 shift max: 0.019 56 r_work: 0.21218 shift mean: 0.003 shift max: 0.019 57 r_work: 0.21204 shift mean: 0.003 shift max: 0.018 58 r_work: 0.21186 shift mean: 0.003 shift max: 0.020 59 r_work: 0.21172 shift mean: 0.003 shift max: 0.017 60 r_work: 0.21155 shift mean: 0.003 shift max: 0.018 61 r_work: 0.21141 shift mean: 0.003 shift max: 0.017 62 r_work: 0.21125 shift mean: 0.003 shift max: 0.017 63 r_work: 0.21108 shift mean: 0.003 shift max: 0.017 64 r_work: 0.21093 shift mean: 0.003 shift max: 0.015 65 r_work: 0.21076 shift mean: 0.003 shift max: 0.016 66 r_work: 0.21062 shift mean: 0.002 shift max: 0.013 67 r_work: 0.21047 shift mean: 0.003 shift max: 0.014 68 r_work: 0.21035 shift mean: 0.002 shift max: 0.012 69 r_work: 0.21020 shift mean: 0.002 shift max: 0.014 70 r_work: 0.21009 shift mean: 0.002 shift max: 0.012 71 r_work: 0.20997 shift mean: 0.002 shift max: 0.013 72 r_work: 0.20987 shift mean: 0.002 shift max: 0.012 73 r_work: 0.20978 shift mean: 0.002 shift max: 0.014 74 r_work: 0.20968 shift mean: 0.002 shift max: 0.013 75 r_work: 0.20960 shift mean: 0.002 shift max: 0.014 76 r_work: 0.20952 shift mean: 0.002 shift max: 0.014 77 r_work: 0.20944 shift mean: 0.002 shift max: 0.014 78 r_work: 0.20935 shift mean: 0.002 shift max: 0.015 79 r_work: 0.20931 shift mean: 0.002 shift max: 0.015 80 r_work: 0.20925 shift mean: 0.002 shift max: 0.014 81 r_work: 0.20919 shift mean: 0.002 shift max: 0.017 82 r_work: 0.20914 shift mean: 0.002 shift max: 0.012 83 r_work: 0.20908 shift mean: 0.002 shift max: 0.016 84 r_work: 0.20904 shift mean: 0.002 shift max: 0.014 85 r_work: 0.20899 shift mean: 0.002 shift max: 0.016 86 r_work: 0.20893 shift mean: 0.002 shift max: 0.015 87 r_work: 0.20889 shift mean: 0.002 shift max: 0.016 88 r_work: 0.20886 shift mean: 0.002 shift max: 0.015 89 r_work: 0.20882 shift mean: 0.002 shift max: 0.015 90 r_work: 0.20878 shift mean: 0.001 shift max: 0.014 91 r_work: 0.20873 shift mean: 0.002 shift max: 0.015 92 r_work: 0.20870 shift mean: 0.001 shift max: 0.014 93 r_work: 0.20864 shift mean: 0.002 shift max: 0.016 94 r_work: 0.20858 shift mean: 0.001 shift max: 0.013 95 r_work: 0.20854 shift mean: 0.002 shift max: 0.016 96 r_work: 0.20849 shift mean: 0.001 shift max: 0.014 97 r_work: 0.20842 shift mean: 0.001 shift max: 0.015 98 r_work: 0.20838 shift mean: 0.001 shift max: 0.015 99 r_work: 0.20833 shift mean: 0.001 shift max: 0.014 100 r_work: 0.20829 shift mean: 0.001 shift max: 0.015 101 r_work: 0.20823 shift mean: 0.001 shift max: 0.013 102 3: Rw: 0.2082 Rf: 0.2542 Rf-Rw: 0.0460 bond: 0.010 angle: 1.75 clash: 2.6 rota: 4.89 rama: f: 93.00 o: 1.33 Z: -2.37 cb: 0.35 shift start/prev: 0.254 0.048 rws(prev): 0.296 rws: 0.296 n_fev: 102 3: Rw: 0.2082 Rf: 0.2542 Rf-Rw: 0.0460 bond: 0.010 angle: 1.75 clash: 2.6 rota: 4.89 rama: f: 93.00 o: 1.33 Z: -2.37 cb: 0.35 shift start/prev: 0.254 0.048 rws(prev): 0.296 rws: 0.444 n_fev: 102 (NEXT) Flip happened. Stopping weight search. Best Rfree from above: 0.2539 Best restraints scale: 0.444 Best Rwork, Rfree (at refinement start): 0.2200 0.2472 At refinement start Rw: 0.2200 Rf: 0.2472 Rf-Rw: 0.0273 bond: 0.009 angle: 1.66 clash: 2.0 rota: 4.89 rama: f: 93.67 o: 1.00 Z: -2.16 cb: 0.35 shift start/prev: 0.218 0.048 Refinement: r_work: 0.21997 shift mean: 0.000 shift max: 0.000 1 r_work: 0.21882 shift mean: 0.002 shift max: 0.032 2 r_work: 0.21882 shift mean: 0.000 shift max: 0.000 3 r_work: 0.21895 shift mean: 0.000 shift max: 0.005 4 r_work: 0.21906 shift mean: 0.000 shift max: 0.005 5 r_work: 0.21912 shift mean: 0.000 shift max: 0.004 6 r_work: 0.21916 shift mean: 0.000 shift max: 0.003 7 r_work: 0.21917 shift mean: 0.000 shift max: 0.003 8 r_work: 0.21917 shift mean: 0.000 shift max: 0.002 9 r_work: 0.21916 shift mean: 0.000 shift max: 0.002 10 r_work: 0.21914 shift mean: 0.000 shift max: 0.002 11 r_work: 0.21912 shift mean: 0.000 shift max: 0.002 12 r_work: 0.21909 shift mean: 0.000 shift max: 0.002 13 r_work: 0.21904 shift mean: 0.000 shift max: 0.003 14 r_work: 0.21896 shift mean: 0.000 shift max: 0.004 15 r_work: 0.21884 shift mean: 0.001 shift max: 0.007 16 r_work: 0.21863 shift mean: 0.001 shift max: 0.010 17 r_work: 0.21830 shift mean: 0.001 shift max: 0.016 18 r_work: 0.21771 shift mean: 0.002 shift max: 0.030 19 r_work: 0.21728 shift mean: 0.002 shift max: 0.021 20 r_work: 0.21687 shift mean: 0.002 shift max: 0.022 21 r_work: 0.21638 shift mean: 0.002 shift max: 0.028 22 r_work: 0.21602 shift mean: 0.002 shift max: 0.021 23 r_work: 0.21568 shift mean: 0.002 shift max: 0.024 24 r_work: 0.21535 shift mean: 0.002 shift max: 0.022 25 r_work: 0.21501 shift mean: 0.002 shift max: 0.025 26 r_work: 0.21462 shift mean: 0.002 shift max: 0.032 27 r_work: 0.21437 shift mean: 0.002 shift max: 0.023 28 r_work: 0.21404 shift mean: 0.003 shift max: 0.033 29 r_work: 0.21383 shift mean: 0.002 shift max: 0.022 30 r_work: 0.21359 shift mean: 0.002 shift max: 0.026 31 r_work: 0.21334 shift mean: 0.002 shift max: 0.029 32 r_work: 0.21315 shift mean: 0.002 shift max: 0.023 33 r_work: 0.21293 shift mean: 0.003 shift max: 0.026 34 r_work: 0.21277 shift mean: 0.002 shift max: 0.018 35 r_work: 0.21260 shift mean: 0.002 shift max: 0.019 36 r_work: 0.21246 shift mean: 0.002 shift max: 0.017 37 r_work: 0.21233 shift mean: 0.002 shift max: 0.015 38 r_work: 0.21218 shift mean: 0.002 shift max: 0.018 39 r_work: 0.21211 shift mean: 0.002 shift max: 0.014 40 r_work: 0.21198 shift mean: 0.002 shift max: 0.016 41 r_work: 0.21188 shift mean: 0.002 shift max: 0.014 42 r_work: 0.21178 shift mean: 0.002 shift max: 0.015 43 r_work: 0.21170 shift mean: 0.002 shift max: 0.014 44 r_work: 0.21159 shift mean: 0.002 shift max: 0.014 45 r_work: 0.21152 shift mean: 0.002 shift max: 0.014 46 r_work: 0.21146 shift mean: 0.002 shift max: 0.014 47 r_work: 0.21138 shift mean: 0.002 shift max: 0.014 48 r_work: 0.21134 shift mean: 0.002 shift max: 0.014 49 r_work: 0.21129 shift mean: 0.002 shift max: 0.014 50 r_work: 0.21124 shift mean: 0.002 shift max: 0.015 51 r_work: 0.21118 shift mean: 0.002 shift max: 0.015 52 0: Rw: 0.2112 Rf: 0.2482 Rf-Rw: 0.0370 bond: 0.009 angle: 1.72 clash: 2.8 rota: 4.89 rama: f: 93.00 o: 1.33 Z: -2.32 cb: 0.35 shift start/prev: 0.264 0.060 n_fev: 52 r_work: 0.21118 shift mean: 0.000 shift max: 0.000 1 r_work: 0.21114 shift mean: 0.001 shift max: 0.012 2 r_work: 0.21114 shift mean: 0.000 shift max: 0.000 3 r_work: 0.21115 shift mean: 0.000 shift max: 0.002 4 r_work: 0.21115 shift mean: 0.000 shift max: 0.002 5 r_work: 0.21115 shift mean: 0.000 shift max: 0.001 6 r_work: 0.21114 shift mean: 0.000 shift max: 0.001 7 r_work: 0.21113 shift mean: 0.000 shift max: 0.002 8 r_work: 0.21113 shift mean: 0.000 shift max: 0.002 9 r_work: 0.21113 shift mean: 0.000 shift max: 0.002 10 r_work: 0.21112 shift mean: 0.000 shift max: 0.003 11 r_work: 0.21112 shift mean: 0.000 shift max: 0.003 12 r_work: 0.21111 shift mean: 0.000 shift max: 0.004 13 r_work: 0.21111 shift mean: 0.001 shift max: 0.006 14 r_work: 0.21109 shift mean: 0.001 shift max: 0.008 15 r_work: 0.21104 shift mean: 0.001 shift max: 0.011 16 r_work: 0.21102 shift mean: 0.001 shift max: 0.007 17 r_work: 0.21099 shift mean: 0.001 shift max: 0.007 18 r_work: 0.21096 shift mean: 0.001 shift max: 0.008 19 r_work: 0.21093 shift mean: 0.001 shift max: 0.008 20 r_work: 0.21090 shift mean: 0.001 shift max: 0.011 21 r_work: 0.21087 shift mean: 0.001 shift max: 0.009 22 r_work: 0.21083 shift mean: 0.001 shift max: 0.013 23 r_work: 0.21078 shift mean: 0.001 shift max: 0.011 24 r_work: 0.21074 shift mean: 0.001 shift max: 0.014 25 r_work: 0.21069 shift mean: 0.001 shift max: 0.014 26 r_work: 0.21065 shift mean: 0.001 shift max: 0.015 27 r_work: 0.21061 shift mean: 0.001 shift max: 0.017 28 r_work: 0.21059 shift mean: 0.001 shift max: 0.019 29 r_work: 0.21057 shift mean: 0.001 shift max: 0.019 30 r_work: 0.21056 shift mean: 0.002 shift max: 0.022 31 r_work: 0.21053 shift mean: 0.002 shift max: 0.023 32 r_work: 0.21053 shift mean: 0.002 shift max: 0.025 33 r_work: 0.21056 shift mean: 0.002 shift max: 0.025 34 r_work: 0.21059 shift mean: 0.002 shift max: 0.028 35 r_work: 0.21061 shift mean: 0.002 shift max: 0.024 36 r_work: 0.21064 shift mean: 0.002 shift max: 0.027 37 r_work: 0.21069 shift mean: 0.001 shift max: 0.021 38 r_work: 0.21073 shift mean: 0.001 shift max: 0.022 39 r_work: 0.21077 shift mean: 0.001 shift max: 0.020 40 r_work: 0.21080 shift mean: 0.001 shift max: 0.018 41 r_work: 0.21085 shift mean: 0.001 shift max: 0.019 42 r_work: 0.21087 shift mean: 0.001 shift max: 0.017 43 r_work: 0.21090 shift mean: 0.001 shift max: 0.017 44 r_work: 0.21090 shift mean: 0.001 shift max: 0.017 45 r_work: 0.21089 shift mean: 0.001 shift max: 0.015 46 r_work: 0.21088 shift mean: 0.001 shift max: 0.019 47 r_work: 0.21088 shift mean: 0.001 shift max: 0.015 48 r_work: 0.21081 shift mean: 0.001 shift max: 0.021 49 r_work: 0.21076 shift mean: 0.001 shift max: 0.019 50 r_work: 0.21066 shift mean: 0.002 shift max: 0.025 51 r_work: 0.21057 shift mean: 0.001 shift max: 0.021 52 1: Rw: 0.2106 Rf: 0.2491 Rf-Rw: 0.0386 bond: 0.009 angle: 1.71 clash: 2.8 rota: 4.89 rama: f: 93.00 o: 1.33 Z: -2.24 cb: 0.35 shift start/prev: 0.281 0.040 n_fev: 52 r_work: 0.21057 shift mean: 0.000 shift max: 0.000 1 r_work: 0.21047 shift mean: 0.001 shift max: 0.035 2 r_work: 0.21052 shift mean: 0.001 shift max: 0.018 3 r_work: 0.21053 shift mean: 0.000 shift max: 0.003 4 r_work: 0.21053 shift mean: 0.000 shift max: 0.002 5 r_work: 0.21054 shift mean: 0.000 shift max: 0.002 6 r_work: 0.21053 shift mean: 0.000 shift max: 0.002 7 r_work: 0.21053 shift mean: 0.000 shift max: 0.001 8 r_work: 0.21052 shift mean: 0.000 shift max: 0.001 9 r_work: 0.21052 shift mean: 0.000 shift max: 0.001 10 r_work: 0.21052 shift mean: 0.000 shift max: 0.001 11 r_work: 0.21051 shift mean: 0.000 shift max: 0.001 12 r_work: 0.21049 shift mean: 0.000 shift max: 0.001 13 r_work: 0.21048 shift mean: 0.000 shift max: 0.001 14 r_work: 0.21047 shift mean: 0.000 shift max: 0.001 15 r_work: 0.21045 shift mean: 0.000 shift max: 0.001 16 r_work: 0.21041 shift mean: 0.000 shift max: 0.002 17 r_work: 0.21036 shift mean: 0.000 shift max: 0.003 18 r_work: 0.21026 shift mean: 0.001 shift max: 0.006 19 r_work: 0.21020 shift mean: 0.000 shift max: 0.003 20 r_work: 0.21016 shift mean: 0.000 shift max: 0.003 21 r_work: 0.21011 shift mean: 0.000 shift max: 0.003 22 r_work: 0.21006 shift mean: 0.000 shift max: 0.003 23 r_work: 0.21002 shift mean: 0.000 shift max: 0.003 24 r_work: 0.20997 shift mean: 0.000 shift max: 0.004 25 r_work: 0.20992 shift mean: 0.000 shift max: 0.004 26 r_work: 0.20986 shift mean: 0.001 shift max: 0.005 27 r_work: 0.20980 shift mean: 0.001 shift max: 0.006 28 r_work: 0.20972 shift mean: 0.001 shift max: 0.006 29 r_work: 0.20965 shift mean: 0.001 shift max: 0.007 30 r_work: 0.20957 shift mean: 0.001 shift max: 0.007 31 r_work: 0.20951 shift mean: 0.001 shift max: 0.006 32 r_work: 0.20945 shift mean: 0.001 shift max: 0.006 33 r_work: 0.20940 shift mean: 0.001 shift max: 0.007 34 r_work: 0.20937 shift mean: 0.001 shift max: 0.005 35 r_work: 0.20933 shift mean: 0.001 shift max: 0.007 36 r_work: 0.20932 shift mean: 0.001 shift max: 0.005 37 r_work: 0.20928 shift mean: 0.001 shift max: 0.007 38 r_work: 0.20927 shift mean: 0.001 shift max: 0.006 39 r_work: 0.20924 shift mean: 0.001 shift max: 0.008 40 r_work: 0.20922 shift mean: 0.001 shift max: 0.008 41 r_work: 0.20919 shift mean: 0.001 shift max: 0.009 42 r_work: 0.20917 shift mean: 0.001 shift max: 0.009 43 r_work: 0.20916 shift mean: 0.001 shift max: 0.010 44 r_work: 0.20912 shift mean: 0.001 shift max: 0.010 45 r_work: 0.20911 shift mean: 0.001 shift max: 0.010 46 r_work: 0.20908 shift mean: 0.001 shift max: 0.010 47 r_work: 0.20905 shift mean: 0.001 shift max: 0.009 48 r_work: 0.20901 shift mean: 0.001 shift max: 0.009 49 r_work: 0.20899 shift mean: 0.001 shift max: 0.008 50 r_work: 0.20897 shift mean: 0.001 shift max: 0.007 51 r_work: 0.20895 shift mean: 0.001 shift max: 0.007 52 2: Rw: 0.2089 Rf: 0.2500 Rf-Rw: 0.0410 bond: 0.009 angle: 1.72 clash: 2.8 rota: 4.89 rama: f: 93.00 o: 1.33 Z: -2.31 cb: 0.35 shift start/prev: 0.294 0.022 n_fev: 52 r_work: 0.20895 shift mean: 0.000 shift max: 0.000 1 r_work: 0.20898 shift mean: 0.001 shift max: 0.010 2 r_work: 0.20898 shift mean: 0.000 shift max: 0.001 3 r_work: 0.20897 shift mean: 0.000 shift max: 0.001 4 r_work: 0.20897 shift mean: 0.000 shift max: 0.001 5 r_work: 0.20896 shift mean: 0.000 shift max: 0.001 6 r_work: 0.20896 shift mean: 0.000 shift max: 0.001 7 r_work: 0.20896 shift mean: 0.000 shift max: 0.001 8 r_work: 0.20896 shift mean: 0.000 shift max: 0.001 9 r_work: 0.20896 shift mean: 0.000 shift max: 0.001 10 r_work: 0.20896 shift mean: 0.000 shift max: 0.001 11 r_work: 0.20896 shift mean: 0.000 shift max: 0.001 12 r_work: 0.20897 shift mean: 0.000 shift max: 0.001 13 r_work: 0.20897 shift mean: 0.000 shift max: 0.001 14 r_work: 0.20897 shift mean: 0.000 shift max: 0.001 15 r_work: 0.20897 shift mean: 0.000 shift max: 0.002 16 r_work: 0.20897 shift mean: 0.000 shift max: 0.003 17 r_work: 0.20899 shift mean: 0.001 shift max: 0.004 18 r_work: 0.20900 shift mean: 0.001 shift max: 0.005 19 r_work: 0.20902 shift mean: 0.000 shift max: 0.003 20 r_work: 0.20903 shift mean: 0.000 shift max: 0.004 21 r_work: 0.20904 shift mean: 0.000 shift max: 0.003 22 r_work: 0.20905 shift mean: 0.000 shift max: 0.003 23 r_work: 0.20907 shift mean: 0.000 shift max: 0.004 24 r_work: 0.20908 shift mean: 0.000 shift max: 0.004 25 r_work: 0.20909 shift mean: 0.001 shift max: 0.006 26 r_work: 0.20911 shift mean: 0.001 shift max: 0.005 27 r_work: 0.20913 shift mean: 0.001 shift max: 0.008 28 r_work: 0.20915 shift mean: 0.001 shift max: 0.006 29 r_work: 0.20917 shift mean: 0.001 shift max: 0.008 30 r_work: 0.20919 shift mean: 0.001 shift max: 0.007 31 r_work: 0.20922 shift mean: 0.001 shift max: 0.008 32 r_work: 0.20926 shift mean: 0.001 shift max: 0.008 33 r_work: 0.20928 shift mean: 0.001 shift max: 0.007 34 r_work: 0.20931 shift mean: 0.001 shift max: 0.008 35 r_work: 0.20933 shift mean: 0.001 shift max: 0.007 36 r_work: 0.20935 shift mean: 0.001 shift max: 0.007 37 r_work: 0.20937 shift mean: 0.001 shift max: 0.008 38 r_work: 0.20939 shift mean: 0.000 shift max: 0.005 39 r_work: 0.20940 shift mean: 0.001 shift max: 0.007 40 r_work: 0.20942 shift mean: 0.000 shift max: 0.006 41 r_work: 0.20943 shift mean: 0.001 shift max: 0.007 42 r_work: 0.20944 shift mean: 0.001 shift max: 0.006 43 r_work: 0.20946 shift mean: 0.001 shift max: 0.006 44 r_work: 0.20947 shift mean: 0.001 shift max: 0.007 45 r_work: 0.20947 shift mean: 0.000 shift max: 0.006 46 r_work: 0.20948 shift mean: 0.001 shift max: 0.007 47 r_work: 0.20945 shift mean: 0.001 shift max: 0.007 48 r_work: 0.20946 shift mean: 0.000 shift max: 0.006 49 r_work: 0.20944 shift mean: 0.001 shift max: 0.010 50 r_work: 0.20943 shift mean: 0.001 shift max: 0.006 51 r_work: 0.20940 shift mean: 0.001 shift max: 0.011 52 3: Rw: 0.2094 Rf: 0.2503 Rf-Rw: 0.0409 bond: 0.009 angle: 1.71 clash: 2.8 rota: 5.26 rama: f: 93.33 o: 1.33 Z: -2.23 cb: 0.35 shift start/prev: 0.299 0.017 n_fev: 52 r_work: 0.20940 shift mean: 0.000 shift max: 0.000 1 r_work: 0.20940 shift mean: 0.001 shift max: 0.022 2 r_work: 0.20940 shift mean: 0.000 shift max: 0.012 3 r_work: 0.20939 shift mean: 0.000 shift max: 0.002 4 r_work: 0.20940 shift mean: 0.000 shift max: 0.001 5 r_work: 0.20939 shift mean: 0.000 shift max: 0.001 6 r_work: 0.20939 shift mean: 0.000 shift max: 0.001 7 r_work: 0.20939 shift mean: 0.000 shift max: 0.001 8 r_work: 0.20939 shift mean: 0.000 shift max: 0.001 9 r_work: 0.20939 shift mean: 0.000 shift max: 0.001 10 r_work: 0.20939 shift mean: 0.000 shift max: 0.000 11 r_work: 0.20939 shift mean: 0.000 shift max: 0.000 12 r_work: 0.20939 shift mean: 0.000 shift max: 0.000 13 r_work: 0.20939 shift mean: 0.000 shift max: 0.000 14 r_work: 0.20938 shift mean: 0.000 shift max: 0.001 15 r_work: 0.20938 shift mean: 0.000 shift max: 0.001 16 r_work: 0.20938 shift mean: 0.000 shift max: 0.001 17 r_work: 0.20936 shift mean: 0.000 shift max: 0.002 18 r_work: 0.20933 shift mean: 0.000 shift max: 0.003 19 r_work: 0.20931 shift mean: 0.000 shift max: 0.003 20 r_work: 0.20930 shift mean: 0.000 shift max: 0.002 21 r_work: 0.20929 shift mean: 0.000 shift max: 0.002 22 r_work: 0.20927 shift mean: 0.000 shift max: 0.002 23 r_work: 0.20926 shift mean: 0.000 shift max: 0.002 24 r_work: 0.20924 shift mean: 0.000 shift max: 0.002 25 r_work: 0.20923 shift mean: 0.000 shift max: 0.002 26 r_work: 0.20921 shift mean: 0.000 shift max: 0.003 27 r_work: 0.20919 shift mean: 0.000 shift max: 0.004 28 r_work: 0.20916 shift mean: 0.000 shift max: 0.004 29 r_work: 0.20914 shift mean: 0.000 shift max: 0.005 30 r_work: 0.20911 shift mean: 0.000 shift max: 0.005 31 r_work: 0.20908 shift mean: 0.000 shift max: 0.006 32 r_work: 0.20906 shift mean: 0.000 shift max: 0.006 33 r_work: 0.20903 shift mean: 0.001 shift max: 0.008 34 r_work: 0.20899 shift mean: 0.001 shift max: 0.008 35 r_work: 0.20897 shift mean: 0.001 shift max: 0.010 36 r_work: 0.20893 shift mean: 0.001 shift max: 0.011 37 r_work: 0.20890 shift mean: 0.001 shift max: 0.014 38 r_work: 0.20888 shift mean: 0.001 shift max: 0.014 39 r_work: 0.20885 shift mean: 0.001 shift max: 0.020 40 r_work: 0.20883 shift mean: 0.001 shift max: 0.016 41 r_work: 0.20878 shift mean: 0.001 shift max: 0.025 42 r_work: 0.20874 shift mean: 0.001 shift max: 0.019 43 r_work: 0.20872 shift mean: 0.001 shift max: 0.026 44 r_work: 0.20870 shift mean: 0.001 shift max: 0.023 45 r_work: 0.20868 shift mean: 0.001 shift max: 0.024 46 r_work: 0.20867 shift mean: 0.001 shift max: 0.023 47 r_work: 0.20865 shift mean: 0.001 shift max: 0.021 48 r_work: 0.20865 shift mean: 0.001 shift max: 0.021 49 r_work: 0.20866 shift mean: 0.001 shift max: 0.020 50 r_work: 0.20866 shift mean: 0.001 shift max: 0.018 51 r_work: 0.20865 shift mean: 0.001 shift max: 0.023 52 4: Rw: 0.2087 Rf: 0.2512 Rf-Rw: 0.0425 bond: 0.009 angle: 1.72 clash: 2.6 rota: 6.02 rama: f: 93.33 o: 1.33 Z: -2.30 cb: 0.35 shift start/prev: 0.311 0.021 n_fev: 52 At refinement end: Rw: 0.2087 Rf: 0.2512 Rf-Rw: 0.0425 bond: 0.009 angle: 1.72 clash: 2.6 rota: 6.02 rama: f: 93.33 o: 1.33 Z: -2.30 cb: 0.35 shift start/prev: 0.311 0.021 Best Rwork, Rfree (after refinement): 0.2087 0.2512 See 1x24_refined.pdb in pdb folder. =============================================================================== Job complete usr+sys time: 772.89 seconds wall clock time: 13 minutes 14.59 seconds (794.59 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)