Starting qr.refine on Mon May 20 23:20:39 2024 by afonine =============================================================================== Processing files: ------------------------------------------------------------------------------- Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1u9o/1u9o.mtz Found model, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1u9o.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/1u9o.pdb" } default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/1u9o.pdb" miller_array { file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1u9o/1u9o.mtz" } default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/1u9o/1u9o.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)=0.3763 0.3743 0.4106 n_refl.: 8215 re-set all scales: r(all,work,free)=0.3763 0.3743 0.4106 n_refl.: 8215 remove outliers: r(all,work,free)=0.3763 0.3743 0.4106 n_refl.: 8215 bulk-solvent and scaling: r(all,work,free)=0.2270 0.2253 0.2572 n_refl.: 8215 remove outliers: r(all,work,free)=0.2270 0.2253 0.2572 n_refl.: 8215 Resolution Compl Nwork Nfree R_work kiso kani kmask 19.484-12.760 91.74 95 5 0.2151 1863.540 1783.584 1.684 1.030 0.375 12.667-10.628 93.40 94 5 0.1516 2481.511 2451.788 1.735 1.026 0.367 10.620-8.919 89.94 153 8 0.1242 2478.481 2447.714 1.756 1.023 0.363 8.899-7.465 94.10 272 15 0.1639 1797.098 1762.640 1.771 1.017 0.362 7.459-6.262 96.09 468 24 0.2128 1193.547 1150.210 1.687 1.010 0.347 6.257-5.249 97.47 805 43 0.2463 993.671 942.561 1.560 0.999 0.310 5.246-4.401 98.85 1382 73 0.2028 1108.342 1052.104 1.543 0.985 0.270 4.399-3.690 99.80 2346 123 0.2427 830.930 784.311 1.585 0.965 0.140 3.688-3.311 97.83 2189 115 0.2957 501.855 456.066 1.485 0.944 0.030 Approximation of k_total with k_overall*exp(-b_overall*s**2/4) k_overall=1.7311 b_overall=9.4050 ------------------------------------------------------------------------------- Starting r-factors: ******************* r_work=0.2253 r_free=0.2572 ------------------------------------------------------------------------------- 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 61": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ASP 77": "OD1" <-> "OD2" Residue "A ASP 96": "OD1" <-> "OD2" Residue "A ASP 98": "OD1" <-> "OD2" Residue "A PHE 110": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 63": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 64": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B ASP 77": "OD1" <-> "OD2" Residue "B PHE 110": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 148": "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: 5976 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 2988 Number of conformers: 1 Conformer: "" Number of residues, atoms: 194, 2988 Classifications: {'peptide': 194} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 185} Chain: "B" Number of atoms: 2988 Number of conformers: 1 Conformer: "" Number of residues, atoms: 194, 2988 Classifications: {'peptide': 194} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 185} Time building chain proxies: 0.72, per 1000 atoms: 0.12 Number of scatterers: 5976 At special positions: 0 Unit cell: (140.5, 140.5, 76.69, 90, 90, 120) Space group: R 3 :H (No. 146) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 8 16.00 O 586 8.00 N 520 7.00 C 1908 6.00 H 2954 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Custom bonds: Warning: Ignoring bond with distance_ideal = None: atom_selection_1 = None atom_selection_2 = None Total number of added/changed bonds: 0 Custom angles: Warning: Ignoring angle with angle_ideal = None: atom_selection_1 = None atom_selection_2 = None atom_selection_3 = None Total number of new custom angles: 0 Total number of changed angles: 0 Custom dihedrals: Warning: Ignoring dihedral with angle_ideal = None: atom_selection_1 = None atom_selection_2 = None atom_selection_3 = None atom_selection_4 = None Total number of custom dihedrals: 0 Custom planarities: Warning: Ignoring planarity with with sigma <= 0: Total number of custom planarities: 0 Custom parallelities: Warning: Ignoring parallelity with empty atom selection. Total number of custom parallelities: 0 Custom bonds: Warning: Ignoring bond with distance_ideal = None: atom_selection_1 = None atom_selection_2 = None Total number of added/changed bonds: 0 Custom angles: Warning: Ignoring angle with angle_ideal = None: atom_selection_1 = None atom_selection_2 = None atom_selection_3 = None Total number of new custom angles: 0 Total number of changed angles: 0 Custom dihedrals: Warning: Ignoring dihedral with angle_ideal = None: atom_selection_1 = None atom_selection_2 = None atom_selection_3 = None atom_selection_4 = None Total number of custom dihedrals: 0 Custom planarities: Warning: Ignoring planarity with with sigma <= 0: Total number of custom planarities: 0 Custom parallelities: Warning: Ignoring parallelity with empty atom selection. Total number of custom parallelities: 0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 1.15 Adding C-beta torsion restraints... Number of C-beta restraints generated: 740 Time building geometry restraints manager: 1.34 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: 2954 1.13 - 1.30: 528 1.30 - 1.47: 1238 1.47 - 1.64: 1302 1.64 - 1.81: 16 Bond restraints: 6038 Sorted by residual: bond pdb=" CE1 HIS A 169 " pdb=" NE2 HIS A 169 " ideal model delta sigma weight residual 1.321 1.346 -0.025 1.00e-02 1.00e+04 6.50e+00 bond pdb=" ND1 HIS B 205 " pdb=" CE1 HIS B 205 " ideal model delta sigma weight residual 1.321 1.346 -0.025 1.00e-02 1.00e+04 6.43e+00 bond pdb=" ND1 HIS A 117 " pdb=" CE1 HIS A 117 " ideal model delta sigma weight residual 1.321 1.346 -0.025 1.00e-02 1.00e+04 6.05e+00 bond pdb=" CE1 HIS A 205 " pdb=" NE2 HIS A 205 " ideal model delta sigma weight residual 1.321 1.345 -0.024 1.00e-02 1.00e+04 5.92e+00 bond pdb=" ND1 HIS B 117 " pdb=" CE1 HIS B 117 " ideal model delta sigma weight residual 1.321 1.345 -0.024 1.00e-02 1.00e+04 5.65e+00 ... (remaining 6033 not shown) Histogram of bond angle deviations from ideal: 99.39 - 106.40: 575 106.40 - 113.41: 6462 113.41 - 120.43: 2328 120.43 - 127.44: 1476 127.44 - 134.45: 49 Bond angle restraints: 10890 Sorted by residual: angle pdb=" CD2 HIS B 117 " pdb=" NE2 HIS B 117 " pdb=" CE1 HIS B 117 " ideal model delta sigma weight residual 109.00 104.48 4.52 1.00e+00 1.00e+00 2.04e+01 angle pdb=" CD2 HIS A 117 " pdb=" NE2 HIS A 117 " pdb=" CE1 HIS A 117 " ideal model delta sigma weight residual 109.00 104.51 4.49 1.00e+00 1.00e+00 2.01e+01 angle pdb=" C THR A 165 " pdb=" CA THR A 165 " pdb=" CB THR A 165 " ideal model delta sigma weight residual 109.10 118.47 -9.37 2.20e+00 2.07e-01 1.81e+01 angle pdb=" CA PHE A 110 " pdb=" CB PHE A 110 " pdb=" CG PHE A 110 " ideal model delta sigma weight residual 113.80 109.81 3.99 1.00e+00 1.00e+00 1.59e+01 angle pdb=" ND1 HIS A 117 " pdb=" CE1 HIS A 117 " pdb=" NE2 HIS A 117 " ideal model delta sigma weight residual 108.40 112.39 -3.99 1.00e+00 1.00e+00 1.59e+01 ... (remaining 10885 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 13.63: 2543 13.63 - 27.26: 208 27.26 - 40.89: 47 40.89 - 54.52: 33 54.52 - 68.15: 15 Dihedral angle restraints: 2846 sinusoidal: 1524 harmonic: 1322 Sorted by residual: dihedral pdb=" C THR A 165 " pdb=" N THR A 165 " pdb=" CA THR A 165 " pdb=" CB THR A 165 " ideal model delta harmonic sigma weight residual -122.00 -132.62 10.62 0 2.50e+00 1.60e-01 1.81e+01 dihedral pdb=" CA GLU B 190 " pdb=" C GLU B 190 " pdb=" N GLN B 191 " pdb=" CA GLN B 191 " ideal model delta harmonic sigma weight residual 180.00 163.99 16.01 0 5.00e+00 4.00e-02 1.02e+01 dihedral pdb=" CG ARG B 128 " pdb=" CD ARG B 128 " pdb=" NE ARG B 128 " pdb=" CZ ARG B 128 " ideal model delta sinusoidal sigma weight residual -90.00 -131.98 41.98 2 1.50e+01 4.44e-03 9.54e+00 ... (remaining 2843 not shown) Histogram of chiral volume deviations from ideal: 0.001 - 0.072: 264 0.072 - 0.143: 147 0.143 - 0.214: 59 0.214 - 0.284: 10 0.284 - 0.355: 4 Chirality restraints: 484 Sorted by residual: chirality pdb=" CA THR A 165 " pdb=" N THR A 165 " pdb=" C THR A 165 " pdb=" CB THR A 165 " both_signs ideal model delta sigma weight residual False 2.53 2.17 0.36 2.00e-01 2.50e+01 3.15e+00 chirality pdb=" CB THR A 209 " pdb=" CA THR A 209 " pdb=" OG1 THR A 209 " pdb=" CG2 THR A 209 " both_signs ideal model delta sigma weight residual False 2.55 2.22 0.34 2.00e-01 2.50e+01 2.81e+00 chirality pdb=" CB THR B 209 " pdb=" CA THR B 209 " pdb=" OG1 THR B 209 " pdb=" CG2 THR B 209 " both_signs ideal model delta sigma weight residual False 2.55 2.23 0.32 2.00e-01 2.50e+01 2.62e+00 ... (remaining 481 not shown) Planarity restraints: 922 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG A 40 " 0.237 9.50e-02 1.11e+02 1.44e-01 3.32e+02 pdb=" NE ARG A 40 " 0.011 2.00e-02 2.50e+03 pdb=" CZ ARG A 40 " -0.029 2.00e-02 2.50e+03 pdb=" NH1 ARG A 40 " -0.143 2.00e-02 2.50e+03 pdb=" NH2 ARG A 40 " 0.006 2.00e-02 2.50e+03 pdb="HH11 ARG A 40 " -0.052 2.00e-02 2.50e+03 pdb="HH12 ARG A 40 " 0.251 2.00e-02 2.50e+03 pdb="HH21 ARG A 40 " 0.117 2.00e-02 2.50e+03 pdb="HH22 ARG A 40 " -0.172 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG A 181 " 0.066 9.50e-02 1.11e+02 1.09e-01 2.56e+02 pdb=" NE ARG A 181 " 0.052 2.00e-02 2.50e+03 pdb=" CZ ARG A 181 " 0.064 2.00e-02 2.50e+03 pdb=" NH1 ARG A 181 " 0.151 2.00e-02 2.50e+03 pdb=" NH2 ARG A 181 " 0.065 2.00e-02 2.50e+03 pdb="HH11 ARG A 181 " -0.221 2.00e-02 2.50e+03 pdb="HH12 ARG A 181 " 0.048 2.00e-02 2.50e+03 pdb="HH21 ARG A 181 " -0.126 2.00e-02 2.50e+03 pdb="HH22 ARG A 181 " -0.037 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG B 181 " 0.089 9.50e-02 1.11e+02 1.05e-01 2.27e+02 pdb=" NE ARG B 181 " 0.033 2.00e-02 2.50e+03 pdb=" CZ ARG B 181 " 0.070 2.00e-02 2.50e+03 pdb=" NH1 ARG B 181 " 0.117 2.00e-02 2.50e+03 pdb=" NH2 ARG B 181 " 0.124 2.00e-02 2.50e+03 pdb="HH11 ARG B 181 " -0.166 2.00e-02 2.50e+03 pdb="HH12 ARG B 181 " -0.003 2.00e-02 2.50e+03 pdb="HH21 ARG B 181 " -0.166 2.00e-02 2.50e+03 pdb="HH22 ARG B 181 " -0.012 2.00e-02 2.50e+03 ... (remaining 919 not shown) Histogram of nonbonded interaction distances: 1.22 - 1.90: 83 1.90 - 2.57: 5948 2.57 - 3.25: 19718 3.25 - 3.92: 25029 3.92 - 4.60: 38550 Nonbonded interactions: 89328 Sorted by model distance: nonbonded pdb="HH22 ARG A 58 " pdb=" OD2 ASP A 158 " model vdw sym.op. 1.223 1.800 -y+4/3,x-y-1/3,z-1/3 nonbonded pdb=" HB3 PRO B 59 " pdb=" HB3 ALA B 151 " model vdw sym.op. 1.552 2.340 -x+y+2,-x+1,z nonbonded pdb=" HZ PHE B 63 " pdb="HD23 LEU B 87 " model vdw sym.op. 1.562 2.170 -x+y+2,-x+1,z nonbonded pdb=" HZ1 LYS B 118 " pdb=" OE2 GLU B 196 " model vdw 1.606 1.800 nonbonded pdb=" HZ3 LYS A 118 " pdb=" OE2 GLU A 196 " model vdw 1.615 1.800 ... (remaining 89323 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. ============================== Scattering factors ============================= ----------X-ray scattering dictionary---------- Number of scattering types: 5 Type Number sf(0) Gaussians S 8 15.96 2 O 586 7.97 2 N 520 6.97 2 C 1908 5.97 2 H 2954 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: 0.2253 Rf: 0.2572 Rf-Rw: 0.0318 bond: 0.008 angle: 1.37 clash: 0.0 rota: 2.24 rama: f: 97.66 o: 0.26 Z: -1.97 cb: 0.27 shift start/prev: 0.039 0.039 Optimal weight search: Data weight (initial): 84.40082384649703 r_work: 0.22530 shift mean: 0.000 shift max: 0.000 1 r_work: 0.22437 shift mean: 0.002 shift max: 0.200 2 r_work: 0.22437 shift mean: 0.000 shift max: 0.000 3 r_work: 0.22446 shift mean: 0.000 shift max: 0.024 4 r_work: 0.22452 shift mean: 0.000 shift max: 0.021 5 r_work: 0.22454 shift mean: 0.000 shift max: 0.019 6 r_work: 0.22453 shift mean: 0.000 shift max: 0.015 7 r_work: 0.22451 shift mean: 0.000 shift max: 0.012 8 r_work: 0.22446 shift mean: 0.000 shift max: 0.010 9 r_work: 0.22440 shift mean: 0.000 shift max: 0.009 10 r_work: 0.22433 shift mean: 0.000 shift max: 0.010 11 r_work: 0.22424 shift mean: 0.000 shift max: 0.011 12 r_work: 0.22412 shift mean: 0.000 shift max: 0.012 13 r_work: 0.22397 shift mean: 0.000 shift max: 0.014 14 r_work: 0.22376 shift mean: 0.000 shift max: 0.017 15 r_work: 0.22347 shift mean: 0.001 shift max: 0.022 16 r_work: 0.22305 shift mean: 0.001 shift max: 0.027 17 r_work: 0.22240 shift mean: 0.001 shift max: 0.037 18 r_work: 0.22164 shift mean: 0.001 shift max: 0.043 19 r_work: 0.22101 shift mean: 0.001 shift max: 0.032 20 r_work: 0.22018 shift mean: 0.002 shift max: 0.041 21 r_work: 0.21956 shift mean: 0.001 shift max: 0.028 22 r_work: 0.21884 shift mean: 0.002 shift max: 0.029 23 r_work: 0.21807 shift mean: 0.002 shift max: 0.028 24 r_work: 0.21734 shift mean: 0.002 shift max: 0.025 25 r_work: 0.21646 shift mean: 0.002 shift max: 0.032 26 r_work: 0.21569 shift mean: 0.002 shift max: 0.028 27 r_work: 0.21483 shift mean: 0.002 shift max: 0.033 28 r_work: 0.21407 shift mean: 0.002 shift max: 0.029 29 r_work: 0.21328 shift mean: 0.002 shift max: 0.032 30 r_work: 0.21257 shift mean: 0.002 shift max: 0.030 31 r_work: 0.21186 shift mean: 0.002 shift max: 0.032 32 r_work: 0.21119 shift mean: 0.002 shift max: 0.030 33 r_work: 0.21057 shift mean: 0.002 shift max: 0.032 34 r_work: 0.21003 shift mean: 0.002 shift max: 0.029 35 r_work: 0.20952 shift mean: 0.002 shift max: 0.030 36 r_work: 0.20896 shift mean: 0.002 shift max: 0.033 37 r_work: 0.20847 shift mean: 0.002 shift max: 0.032 38 r_work: 0.20798 shift mean: 0.002 shift max: 0.031 39 r_work: 0.20756 shift mean: 0.002 shift max: 0.031 40 r_work: 0.20717 shift mean: 0.002 shift max: 0.030 41 r_work: 0.20684 shift mean: 0.002 shift max: 0.029 42 r_work: 0.20652 shift mean: 0.002 shift max: 0.025 43 r_work: 0.20625 shift mean: 0.002 shift max: 0.024 44 r_work: 0.20599 shift mean: 0.002 shift max: 0.022 45 r_work: 0.20575 shift mean: 0.002 shift max: 0.018 46 r_work: 0.20555 shift mean: 0.002 shift max: 0.017 47 r_work: 0.20536 shift mean: 0.002 shift max: 0.018 48 r_work: 0.20518 shift mean: 0.002 shift max: 0.017 49 r_work: 0.20503 shift mean: 0.002 shift max: 0.022 50 r_work: 0.20489 shift mean: 0.002 shift max: 0.021 51 r_work: 0.20476 shift mean: 0.002 shift max: 0.020 52 r_work: 0.20462 shift mean: 0.002 shift max: 0.022 53 r_work: 0.20453 shift mean: 0.001 shift max: 0.018 54 r_work: 0.20441 shift mean: 0.001 shift max: 0.019 55 r_work: 0.20430 shift mean: 0.001 shift max: 0.016 56 r_work: 0.20422 shift mean: 0.001 shift max: 0.015 57 r_work: 0.20413 shift mean: 0.001 shift max: 0.016 58 r_work: 0.20403 shift mean: 0.001 shift max: 0.014 59 r_work: 0.20391 shift mean: 0.001 shift max: 0.016 60 r_work: 0.20380 shift mean: 0.001 shift max: 0.014 61 r_work: 0.20368 shift mean: 0.001 shift max: 0.014 62 r_work: 0.20354 shift mean: 0.002 shift max: 0.014 63 r_work: 0.20341 shift mean: 0.002 shift max: 0.015 64 r_work: 0.20326 shift mean: 0.002 shift max: 0.016 65 r_work: 0.20312 shift mean: 0.001 shift max: 0.016 66 r_work: 0.20296 shift mean: 0.002 shift max: 0.019 67 r_work: 0.20282 shift mean: 0.001 shift max: 0.017 68 r_work: 0.20267 shift mean: 0.002 shift max: 0.019 69 r_work: 0.20252 shift mean: 0.001 shift max: 0.019 70 r_work: 0.20238 shift mean: 0.002 shift max: 0.019 71 r_work: 0.20224 shift mean: 0.002 shift max: 0.018 72 r_work: 0.20209 shift mean: 0.002 shift max: 0.018 73 r_work: 0.20194 shift mean: 0.001 shift max: 0.016 74 r_work: 0.20181 shift mean: 0.001 shift max: 0.015 75 r_work: 0.20167 shift mean: 0.001 shift max: 0.014 76 r_work: 0.20155 shift mean: 0.001 shift max: 0.014 77 r_work: 0.20142 shift mean: 0.001 shift max: 0.014 78 r_work: 0.20131 shift mean: 0.001 shift max: 0.015 79 r_work: 0.20121 shift mean: 0.001 shift max: 0.014 80 r_work: 0.20108 shift mean: 0.001 shift max: 0.016 81 r_work: 0.20099 shift mean: 0.001 shift max: 0.014 82 r_work: 0.20088 shift mean: 0.001 shift max: 0.017 83 r_work: 0.20080 shift mean: 0.001 shift max: 0.014 84 r_work: 0.20071 shift mean: 0.001 shift max: 0.016 85 r_work: 0.20063 shift mean: 0.001 shift max: 0.015 86 r_work: 0.20057 shift mean: 0.001 shift max: 0.016 87 r_work: 0.20049 shift mean: 0.001 shift max: 0.018 88 r_work: 0.20042 shift mean: 0.001 shift max: 0.016 89 r_work: 0.20035 shift mean: 0.001 shift max: 0.020 90 r_work: 0.20031 shift mean: 0.001 shift max: 0.015 91 r_work: 0.20024 shift mean: 0.001 shift max: 0.019 92 r_work: 0.20019 shift mean: 0.001 shift max: 0.016 93 r_work: 0.20012 shift mean: 0.001 shift max: 0.018 94 r_work: 0.20007 shift mean: 0.001 shift max: 0.019 95 r_work: 0.20001 shift mean: 0.001 shift max: 0.018 96 r_work: 0.19993 shift mean: 0.001 shift max: 0.020 97 r_work: 0.19989 shift mean: 0.001 shift max: 0.018 98 r_work: 0.19981 shift mean: 0.001 shift max: 0.020 99 r_work: 0.19975 shift mean: 0.001 shift max: 0.016 100 r_work: 0.19968 shift mean: 0.001 shift max: 0.020 101 r_work: 0.19962 shift mean: 0.001 shift max: 0.015 102 0: Rw: 0.1996 Rf: 0.2446 Rf-Rw: 0.0450 bond: 0.009 angle: 1.39 clash: 0.2 rota: 2.24 rama: f: 97.66 o: 0.26 Z: -2.08 cb: 0.27 shift start/prev: 0.141 0.104 rws(prev): 1.000 rws: 1.000 n_fev: 102 0: Rw: 0.1996 Rf: 0.2446 Rf-Rw: 0.0450 bond: 0.009 angle: 1.39 clash: 0.2 rota: 2.24 rama: f: 97.66 o: 0.26 Z: -2.08 cb: 0.27 shift start/prev: 0.141 0.104 rws(prev): 1.000 rws: 0.667 n_fev: 102 (NEXT) r_work: 0.22530 shift mean: 0.000 shift max: 0.000 1 r_work: 0.22391 shift mean: 0.002 shift max: 0.200 2 r_work: 0.22391 shift mean: 0.000 shift max: 0.000 3 r_work: 0.22402 shift mean: 0.000 shift max: 0.023 4 r_work: 0.22410 shift mean: 0.000 shift max: 0.021 5 r_work: 0.22413 shift mean: 0.000 shift max: 0.018 6 r_work: 0.22411 shift mean: 0.000 shift max: 0.015 7 r_work: 0.22407 shift mean: 0.000 shift max: 0.012 8 r_work: 0.22399 shift mean: 0.000 shift max: 0.011 9 r_work: 0.22387 shift mean: 0.000 shift max: 0.010 10 r_work: 0.22374 shift mean: 0.000 shift max: 0.011 11 r_work: 0.22358 shift mean: 0.000 shift max: 0.013 12 r_work: 0.22337 shift mean: 0.000 shift max: 0.015 13 r_work: 0.22308 shift mean: 0.001 shift max: 0.018 14 r_work: 0.22267 shift mean: 0.001 shift max: 0.022 15 r_work: 0.22208 shift mean: 0.001 shift max: 0.028 16 r_work: 0.22118 shift mean: 0.002 shift max: 0.035 17 r_work: 0.21957 shift mean: 0.003 shift max: 0.063 18 r_work: 0.21877 shift mean: 0.002 shift max: 0.032 19 r_work: 0.21797 shift mean: 0.002 shift max: 0.029 20 r_work: 0.21683 shift mean: 0.002 shift max: 0.037 21 r_work: 0.21588 shift mean: 0.002 shift max: 0.030 22 r_work: 0.21492 shift mean: 0.002 shift max: 0.027 23 r_work: 0.21366 shift mean: 0.003 shift max: 0.033 24 r_work: 0.21266 shift mean: 0.002 shift max: 0.027 25 r_work: 0.21159 shift mean: 0.003 shift max: 0.031 26 r_work: 0.21059 shift mean: 0.003 shift max: 0.030 27 r_work: 0.20940 shift mean: 0.003 shift max: 0.037 28 r_work: 0.20846 shift mean: 0.003 shift max: 0.031 29 r_work: 0.20752 shift mean: 0.003 shift max: 0.034 30 r_work: 0.20657 shift mean: 0.003 shift max: 0.036 31 r_work: 0.20578 shift mean: 0.003 shift max: 0.033 32 r_work: 0.20489 shift mean: 0.004 shift max: 0.040 33 r_work: 0.20425 shift mean: 0.003 shift max: 0.031 34 r_work: 0.20354 shift mean: 0.003 shift max: 0.036 35 r_work: 0.20295 shift mean: 0.003 shift max: 0.033 36 r_work: 0.20244 shift mean: 0.003 shift max: 0.030 37 r_work: 0.20185 shift mean: 0.003 shift max: 0.039 38 r_work: 0.20144 shift mean: 0.002 shift max: 0.027 39 r_work: 0.20101 shift mean: 0.003 shift max: 0.032 40 r_work: 0.20061 shift mean: 0.003 shift max: 0.031 41 r_work: 0.20023 shift mean: 0.003 shift max: 0.028 42 r_work: 0.19988 shift mean: 0.003 shift max: 0.029 43 r_work: 0.19959 shift mean: 0.002 shift max: 0.022 44 r_work: 0.19926 shift mean: 0.003 shift max: 0.023 45 r_work: 0.19905 shift mean: 0.002 shift max: 0.014 46 r_work: 0.19882 shift mean: 0.002 shift max: 0.018 47 r_work: 0.19863 shift mean: 0.002 shift max: 0.019 48 r_work: 0.19849 shift mean: 0.002 shift max: 0.018 49 r_work: 0.19832 shift mean: 0.002 shift max: 0.022 50 r_work: 0.19819 shift mean: 0.002 shift max: 0.019 51 r_work: 0.19806 shift mean: 0.002 shift max: 0.021 52 r_work: 0.19797 shift mean: 0.002 shift max: 0.019 53 r_work: 0.19784 shift mean: 0.002 shift max: 0.018 54 r_work: 0.19773 shift mean: 0.002 shift max: 0.017 55 r_work: 0.19762 shift mean: 0.002 shift max: 0.017 56 r_work: 0.19752 shift mean: 0.002 shift max: 0.017 57 r_work: 0.19740 shift mean: 0.002 shift max: 0.015 58 r_work: 0.19728 shift mean: 0.002 shift max: 0.016 59 r_work: 0.19717 shift mean: 0.002 shift max: 0.013 60 r_work: 0.19704 shift mean: 0.002 shift max: 0.014 61 r_work: 0.19692 shift mean: 0.002 shift max: 0.013 62 r_work: 0.19676 shift mean: 0.002 shift max: 0.015 63 r_work: 0.19663 shift mean: 0.002 shift max: 0.013 64 r_work: 0.19646 shift mean: 0.002 shift max: 0.018 65 r_work: 0.19634 shift mean: 0.002 shift max: 0.014 66 r_work: 0.19618 shift mean: 0.002 shift max: 0.018 67 r_work: 0.19603 shift mean: 0.002 shift max: 0.017 68 r_work: 0.19587 shift mean: 0.002 shift max: 0.018 69 r_work: 0.19571 shift mean: 0.002 shift max: 0.018 70 r_work: 0.19556 shift mean: 0.002 shift max: 0.018 71 r_work: 0.19541 shift mean: 0.002 shift max: 0.018 72 r_work: 0.19528 shift mean: 0.002 shift max: 0.017 73 r_work: 0.19515 shift mean: 0.001 shift max: 0.016 74 r_work: 0.19503 shift mean: 0.002 shift max: 0.017 75 r_work: 0.19491 shift mean: 0.001 shift max: 0.014 76 r_work: 0.19483 shift mean: 0.001 shift max: 0.017 77 r_work: 0.19472 shift mean: 0.001 shift max: 0.015 78 r_work: 0.19465 shift mean: 0.001 shift max: 0.017 79 r_work: 0.19459 shift mean: 0.001 shift max: 0.016 80 r_work: 0.19452 shift mean: 0.001 shift max: 0.016 81 r_work: 0.19447 shift mean: 0.001 shift max: 0.017 82 r_work: 0.19442 shift mean: 0.001 shift max: 0.016 83 r_work: 0.19440 shift mean: 0.001 shift max: 0.016 84 r_work: 0.19435 shift mean: 0.001 shift max: 0.015 85 r_work: 0.19430 shift mean: 0.001 shift max: 0.015 86 r_work: 0.19425 shift mean: 0.001 shift max: 0.015 87 r_work: 0.19422 shift mean: 0.001 shift max: 0.014 88 r_work: 0.19417 shift mean: 0.001 shift max: 0.015 89 r_work: 0.19412 shift mean: 0.001 shift max: 0.014 90 r_work: 0.19406 shift mean: 0.001 shift max: 0.014 91 r_work: 0.19403 shift mean: 0.001 shift max: 0.014 92 r_work: 0.19398 shift mean: 0.001 shift max: 0.014 93 r_work: 0.19393 shift mean: 0.001 shift max: 0.014 94 r_work: 0.19388 shift mean: 0.001 shift max: 0.014 95 r_work: 0.19383 shift mean: 0.001 shift max: 0.013 96 r_work: 0.19378 shift mean: 0.001 shift max: 0.014 97 r_work: 0.19371 shift mean: 0.001 shift max: 0.013 98 r_work: 0.19366 shift mean: 0.001 shift max: 0.014 99 r_work: 0.19361 shift mean: 0.001 shift max: 0.013 100 r_work: 0.19353 shift mean: 0.001 shift max: 0.013 101 r_work: 0.19346 shift mean: 0.001 shift max: 0.012 102 1: Rw: 0.1935 Rf: 0.2437 Rf-Rw: 0.0503 bond: 0.009 angle: 1.40 clash: 0.2 rota: 2.24 rama: f: 97.40 o: 0.26 Z: -2.20 cb: 0.00 shift start/prev: 0.161 0.028 rws(prev): 0.667 rws: 0.667 n_fev: 102 1: Rw: 0.1935 Rf: 0.2437 Rf-Rw: 0.0503 bond: 0.009 angle: 1.40 clash: 0.2 rota: 2.24 rama: f: 97.40 o: 0.26 Z: -2.20 cb: 0.00 shift start/prev: 0.161 0.028 rws(prev): 0.667 rws: 0.444 n_fev: 102 (NEXT) r_work: 0.22530 shift mean: 0.000 shift max: 0.000 1 r_work: 0.22320 shift mean: 0.003 shift max: 0.200 2 r_work: 0.22320 shift mean: 0.000 shift max: 0.000 3 r_work: 0.22335 shift mean: 0.000 shift max: 0.021 4 r_work: 0.22345 shift mean: 0.000 shift max: 0.020 5 r_work: 0.22347 shift mean: 0.000 shift max: 0.018 6 r_work: 0.22342 shift mean: 0.000 shift max: 0.015 7 r_work: 0.22330 shift mean: 0.000 shift max: 0.013 8 r_work: 0.22313 shift mean: 0.000 shift max: 0.012 9 r_work: 0.22292 shift mean: 0.000 shift max: 0.013 10 r_work: 0.22267 shift mean: 0.000 shift max: 0.015 11 r_work: 0.22233 shift mean: 0.001 shift max: 0.017 12 r_work: 0.22189 shift mean: 0.001 shift max: 0.020 13 r_work: 0.22124 shift mean: 0.001 shift max: 0.026 14 r_work: 0.22029 shift mean: 0.002 shift max: 0.032 15 r_work: 0.21893 shift mean: 0.002 shift max: 0.039 16 r_work: 0.21633 shift mean: 0.005 shift max: 0.069 17 r_work: 0.21514 shift mean: 0.002 shift max: 0.034 18 r_work: 0.21395 shift mean: 0.002 shift max: 0.031 19 r_work: 0.21239 shift mean: 0.003 shift max: 0.037 20 r_work: 0.21109 shift mean: 0.003 shift max: 0.031 21 r_work: 0.20986 shift mean: 0.003 shift max: 0.028 22 r_work: 0.20836 shift mean: 0.004 shift max: 0.037 23 r_work: 0.20713 shift mean: 0.003 shift max: 0.031 24 r_work: 0.20591 shift mean: 0.004 shift max: 0.034 25 r_work: 0.20453 shift mean: 0.004 shift max: 0.040 26 r_work: 0.20317 shift mean: 0.004 shift max: 0.041 27 r_work: 0.20199 shift mean: 0.004 shift max: 0.038 28 r_work: 0.20094 shift mean: 0.004 shift max: 0.041 29 r_work: 0.19995 shift mean: 0.004 shift max: 0.041 30 r_work: 0.19906 shift mean: 0.004 shift max: 0.040 31 r_work: 0.19818 shift mean: 0.005 shift max: 0.045 32 r_work: 0.19755 shift mean: 0.004 shift max: 0.036 33 r_work: 0.19680 shift mean: 0.004 shift max: 0.043 34 r_work: 0.19622 shift mean: 0.004 shift max: 0.035 35 r_work: 0.19567 shift mean: 0.004 shift max: 0.034 36 r_work: 0.19516 shift mean: 0.004 shift max: 0.035 37 r_work: 0.19474 shift mean: 0.003 shift max: 0.029 38 r_work: 0.19429 shift mean: 0.004 shift max: 0.033 39 r_work: 0.19393 shift mean: 0.003 shift max: 0.025 40 r_work: 0.19358 shift mean: 0.003 shift max: 0.025 41 r_work: 0.19328 shift mean: 0.003 shift max: 0.021 42 r_work: 0.19301 shift mean: 0.003 shift max: 0.018 43 r_work: 0.19275 shift mean: 0.003 shift max: 0.017 44 r_work: 0.19252 shift mean: 0.003 shift max: 0.016 45 r_work: 0.19227 shift mean: 0.003 shift max: 0.017 46 r_work: 0.19210 shift mean: 0.002 shift max: 0.017 47 r_work: 0.19191 shift mean: 0.003 shift max: 0.021 48 r_work: 0.19177 shift mean: 0.002 shift max: 0.019 49 r_work: 0.19165 shift mean: 0.002 shift max: 0.020 50 r_work: 0.19151 shift mean: 0.002 shift max: 0.020 51 r_work: 0.19138 shift mean: 0.002 shift max: 0.018 52 r_work: 0.19128 shift mean: 0.002 shift max: 0.018 53 r_work: 0.19117 shift mean: 0.002 shift max: 0.017 54 r_work: 0.19105 shift mean: 0.002 shift max: 0.016 55 r_work: 0.19092 shift mean: 0.002 shift max: 0.014 56 r_work: 0.19080 shift mean: 0.002 shift max: 0.015 57 r_work: 0.19069 shift mean: 0.002 shift max: 0.015 58 r_work: 0.19056 shift mean: 0.002 shift max: 0.015 59 r_work: 0.19043 shift mean: 0.002 shift max: 0.017 60 r_work: 0.19031 shift mean: 0.002 shift max: 0.015 61 r_work: 0.19017 shift mean: 0.002 shift max: 0.018 62 r_work: 0.19005 shift mean: 0.002 shift max: 0.014 63 r_work: 0.18990 shift mean: 0.002 shift max: 0.018 64 r_work: 0.18979 shift mean: 0.002 shift max: 0.015 65 r_work: 0.18967 shift mean: 0.002 shift max: 0.017 66 r_work: 0.18954 shift mean: 0.002 shift max: 0.018 67 r_work: 0.18941 shift mean: 0.002 shift max: 0.017 68 r_work: 0.18928 shift mean: 0.002 shift max: 0.019 69 r_work: 0.18917 shift mean: 0.002 shift max: 0.017 70 r_work: 0.18906 shift mean: 0.002 shift max: 0.018 71 r_work: 0.18897 shift mean: 0.002 shift max: 0.016 72 r_work: 0.18889 shift mean: 0.002 shift max: 0.015 73 r_work: 0.18877 shift mean: 0.002 shift max: 0.016 74 r_work: 0.18870 shift mean: 0.001 shift max: 0.012 75 r_work: 0.18865 shift mean: 0.001 shift max: 0.014 76 r_work: 0.18859 shift mean: 0.001 shift max: 0.012 77 r_work: 0.18853 shift mean: 0.001 shift max: 0.013 78 r_work: 0.18846 shift mean: 0.001 shift max: 0.013 79 r_work: 0.18841 shift mean: 0.001 shift max: 0.012 80 r_work: 0.18837 shift mean: 0.001 shift max: 0.012 81 r_work: 0.18834 shift mean: 0.001 shift max: 0.010 82 r_work: 0.18831 shift mean: 0.001 shift max: 0.011 83 r_work: 0.18827 shift mean: 0.001 shift max: 0.011 84 r_work: 0.18824 shift mean: 0.001 shift max: 0.010 85 r_work: 0.18820 shift mean: 0.001 shift max: 0.012 86 r_work: 0.18817 shift mean: 0.001 shift max: 0.009 87 r_work: 0.18813 shift mean: 0.001 shift max: 0.012 88 r_work: 0.18810 shift mean: 0.001 shift max: 0.011 89 r_work: 0.18805 shift mean: 0.001 shift max: 0.011 90 r_work: 0.18799 shift mean: 0.001 shift max: 0.011 91 r_work: 0.18794 shift mean: 0.001 shift max: 0.009 92 r_work: 0.18790 shift mean: 0.001 shift max: 0.010 93 r_work: 0.18786 shift mean: 0.001 shift max: 0.008 94 r_work: 0.18780 shift mean: 0.001 shift max: 0.009 95 r_work: 0.18775 shift mean: 0.001 shift max: 0.008 96 r_work: 0.18770 shift mean: 0.001 shift max: 0.008 97 r_work: 0.18763 shift mean: 0.001 shift max: 0.009 98 r_work: 0.18759 shift mean: 0.001 shift max: 0.008 99 r_work: 0.18753 shift mean: 0.001 shift max: 0.010 100 r_work: 0.18749 shift mean: 0.001 shift max: 0.009 101 r_work: 0.18743 shift mean: 0.001 shift max: 0.010 102 2: Rw: 0.1874 Rf: 0.2429 Rf-Rw: 0.0555 bond: 0.009 angle: 1.43 clash: 0.2 rota: 2.24 rama: f: 97.14 o: 0.52 Z: -2.31 cb: 0.00 shift start/prev: 0.184 0.030 rws(prev): 0.444 rws: 0.444 n_fev: 102 2: Rw: 0.1874 Rf: 0.2429 Rf-Rw: 0.0555 bond: 0.009 angle: 1.43 clash: 0.2 rota: 2.24 rama: f: 97.14 o: 0.52 Z: -2.31 cb: 0.00 shift start/prev: 0.184 0.030 rws(prev): 0.444 rws: 0.296 n_fev: 102 (NEXT) r_work: 0.22530 shift mean: 0.000 shift max: 0.000 1 r_work: 0.22217 shift mean: 0.004 shift max: 0.200 2 r_work: 0.22217 shift mean: 0.000 shift max: 0.000 3 r_work: 0.22233 shift mean: 0.000 shift max: 0.019 4 r_work: 0.22242 shift mean: 0.000 shift max: 0.018 5 r_work: 0.22236 shift mean: 0.000 shift max: 0.018 6 r_work: 0.22220 shift mean: 0.000 shift max: 0.016 7 r_work: 0.22190 shift mean: 0.001 shift max: 0.015 8 r_work: 0.22150 shift mean: 0.001 shift max: 0.018 9 r_work: 0.22102 shift mean: 0.001 shift max: 0.020 10 r_work: 0.22045 shift mean: 0.001 shift max: 0.022 11 r_work: 0.21970 shift mean: 0.001 shift max: 0.025 12 r_work: 0.21862 shift mean: 0.002 shift max: 0.031 13 r_work: 0.21699 shift mean: 0.003 shift max: 0.037 14 r_work: 0.21454 shift mean: 0.005 shift max: 0.052 15 r_work: 0.21204 shift mean: 0.005 shift max: 0.051 16 r_work: 0.20995 shift mean: 0.004 shift max: 0.039 17 r_work: 0.20751 shift mean: 0.005 shift max: 0.047 18 r_work: 0.20560 shift mean: 0.005 shift max: 0.040 19 r_work: 0.20363 shift mean: 0.005 shift max: 0.045 20 r_work: 0.20200 shift mean: 0.005 shift max: 0.040 21 r_work: 0.20035 shift mean: 0.005 shift max: 0.043 22 r_work: 0.19891 shift mean: 0.005 shift max: 0.041 23 r_work: 0.19758 shift mean: 0.005 shift max: 0.044 24 r_work: 0.19622 shift mean: 0.006 shift max: 0.051 25 r_work: 0.19519 shift mean: 0.005 shift max: 0.045 26 r_work: 0.19405 shift mean: 0.006 shift max: 0.056 27 r_work: 0.19323 shift mean: 0.005 shift max: 0.046 28 r_work: 0.19233 shift mean: 0.005 shift max: 0.053 29 r_work: 0.19163 shift mean: 0.005 shift max: 0.046 30 r_work: 0.19094 shift mean: 0.005 shift max: 0.049 31 r_work: 0.19033 shift mean: 0.005 shift max: 0.045 32 r_work: 0.18982 shift mean: 0.004 shift max: 0.039 33 r_work: 0.18926 shift mean: 0.005 shift max: 0.044 34 r_work: 0.18889 shift mean: 0.004 shift max: 0.031 35 r_work: 0.18847 shift mean: 0.004 shift max: 0.034 36 r_work: 0.18814 shift mean: 0.004 shift max: 0.027 37 r_work: 0.18784 shift mean: 0.004 shift max: 0.025 38 r_work: 0.18756 shift mean: 0.004 shift max: 0.025 39 r_work: 0.18735 shift mean: 0.003 shift max: 0.018 40 r_work: 0.18711 shift mean: 0.004 shift max: 0.020 41 r_work: 0.18696 shift mean: 0.003 shift max: 0.016 42 r_work: 0.18679 shift mean: 0.003 shift max: 0.017 43 r_work: 0.18663 shift mean: 0.003 shift max: 0.016 44 r_work: 0.18652 shift mean: 0.003 shift max: 0.016 45 r_work: 0.18636 shift mean: 0.003 shift max: 0.019 46 r_work: 0.18626 shift mean: 0.003 shift max: 0.016 47 r_work: 0.18617 shift mean: 0.003 shift max: 0.020 48 r_work: 0.18608 shift mean: 0.002 shift max: 0.015 49 r_work: 0.18598 shift mean: 0.003 shift max: 0.017 50 r_work: 0.18586 shift mean: 0.003 shift max: 0.016 51 r_work: 0.18577 shift mean: 0.002 shift max: 0.014 52 r_work: 0.18563 shift mean: 0.003 shift max: 0.017 53 r_work: 0.18553 shift mean: 0.002 shift max: 0.014 54 r_work: 0.18538 shift mean: 0.003 shift max: 0.017 55 r_work: 0.18528 shift mean: 0.002 shift max: 0.013 56 r_work: 0.18511 shift mean: 0.002 shift max: 0.015 57 r_work: 0.18499 shift mean: 0.002 shift max: 0.014 58 r_work: 0.18483 shift mean: 0.002 shift max: 0.015 59 r_work: 0.18468 shift mean: 0.002 shift max: 0.017 60 r_work: 0.18453 shift mean: 0.002 shift max: 0.016 61 r_work: 0.18439 shift mean: 0.002 shift max: 0.019 62 r_work: 0.18426 shift mean: 0.002 shift max: 0.016 63 r_work: 0.18409 shift mean: 0.002 shift max: 0.018 64 r_work: 0.18398 shift mean: 0.002 shift max: 0.016 65 r_work: 0.18387 shift mean: 0.002 shift max: 0.016 66 r_work: 0.18374 shift mean: 0.002 shift max: 0.016 67 r_work: 0.18361 shift mean: 0.002 shift max: 0.013 68 r_work: 0.18349 shift mean: 0.002 shift max: 0.014 69 r_work: 0.18338 shift mean: 0.002 shift max: 0.012 70 r_work: 0.18327 shift mean: 0.002 shift max: 0.013 71 r_work: 0.18316 shift mean: 0.002 shift max: 0.012 72 r_work: 0.18308 shift mean: 0.002 shift max: 0.012 73 r_work: 0.18298 shift mean: 0.002 shift max: 0.012 74 r_work: 0.18290 shift mean: 0.002 shift max: 0.011 75 r_work: 0.18281 shift mean: 0.002 shift max: 0.012 76 r_work: 0.18274 shift mean: 0.001 shift max: 0.010 77 r_work: 0.18266 shift mean: 0.002 shift max: 0.011 78 r_work: 0.18259 shift mean: 0.001 shift max: 0.009 79 r_work: 0.18251 shift mean: 0.002 shift max: 0.010 80 r_work: 0.18248 shift mean: 0.001 shift max: 0.009 81 r_work: 0.18243 shift mean: 0.001 shift max: 0.010 82 r_work: 0.18239 shift mean: 0.001 shift max: 0.009 83 r_work: 0.18233 shift mean: 0.001 shift max: 0.010 84 r_work: 0.18229 shift mean: 0.001 shift max: 0.009 85 r_work: 0.18224 shift mean: 0.001 shift max: 0.010 86 r_work: 0.18219 shift mean: 0.001 shift max: 0.009 87 r_work: 0.18216 shift mean: 0.001 shift max: 0.010 88 r_work: 0.18211 shift mean: 0.001 shift max: 0.009 89 r_work: 0.18205 shift mean: 0.001 shift max: 0.010 90 r_work: 0.18201 shift mean: 0.001 shift max: 0.009 91 r_work: 0.18197 shift mean: 0.001 shift max: 0.010 92 r_work: 0.18193 shift mean: 0.001 shift max: 0.009 93 r_work: 0.18189 shift mean: 0.001 shift max: 0.010 94 r_work: 0.18187 shift mean: 0.001 shift max: 0.009 95 r_work: 0.18182 shift mean: 0.001 shift max: 0.010 96 r_work: 0.18178 shift mean: 0.001 shift max: 0.009 97 r_work: 0.18173 shift mean: 0.001 shift max: 0.009 98 r_work: 0.18169 shift mean: 0.001 shift max: 0.009 99 r_work: 0.18166 shift mean: 0.001 shift max: 0.009 100 r_work: 0.18163 shift mean: 0.001 shift max: 0.009 101 r_work: 0.18159 shift mean: 0.001 shift max: 0.009 102 3: Rw: 0.1816 Rf: 0.2429 Rf-Rw: 0.0613 bond: 0.009 angle: 1.48 clash: 0.3 rota: 2.88 rama: f: 97.40 o: 0.52 Z: -2.66 cb: 0.00 shift start/prev: 0.211 0.034 rws(prev): 0.296 rws: 0.296 n_fev: 102 3: Rw: 0.1816 Rf: 0.2429 Rf-Rw: 0.0613 bond: 0.009 angle: 1.48 clash: 0.3 rota: 2.88 rama: f: 97.40 o: 0.52 Z: -2.66 cb: 0.00 shift start/prev: 0.211 0.034 rws(prev): 0.296 rws: 0.198 n_fev: 102 (NEXT) r_work: 0.22530 shift mean: 0.000 shift max: 0.000 1 r_work: 0.22068 shift mean: 0.005 shift max: 0.198 2 r_work: 0.22076 shift mean: 0.000 shift max: 0.017 3 r_work: 0.22073 shift mean: 0.000 shift max: 0.017 4 r_work: 0.22046 shift mean: 0.001 shift max: 0.018 5 r_work: 0.21991 shift mean: 0.001 shift max: 0.018 6 r_work: 0.21915 shift mean: 0.001 shift max: 0.023 7 r_work: 0.21822 shift mean: 0.002 shift max: 0.027 8 r_work: 0.21714 shift mean: 0.002 shift max: 0.030 9 r_work: 0.21582 shift mean: 0.002 shift max: 0.032 10 r_work: 0.21394 shift mean: 0.003 shift max: 0.036 11 r_work: 0.21123 shift mean: 0.005 shift max: 0.044 12 r_work: 0.20746 shift mean: 0.007 shift max: 0.064 13 r_work: 0.20526 shift mean: 0.005 shift max: 0.038 14 r_work: 0.20293 shift mean: 0.006 shift max: 0.045 15 r_work: 0.20073 shift mean: 0.006 shift max: 0.045 16 r_work: 0.19889 shift mean: 0.005 shift max: 0.041 17 r_work: 0.19688 shift mean: 0.007 shift max: 0.050 18 r_work: 0.19535 shift mean: 0.005 shift max: 0.044 19 r_work: 0.19370 shift mean: 0.007 shift max: 0.055 20 r_work: 0.19238 shift mean: 0.006 shift max: 0.054 21 r_work: 0.19120 shift mean: 0.006 shift max: 0.056 22 r_work: 0.19010 shift mean: 0.006 shift max: 0.061 23 r_work: 0.18916 shift mean: 0.006 shift max: 0.057 24 r_work: 0.18823 shift mean: 0.006 shift max: 0.064 25 r_work: 0.18750 shift mean: 0.005 shift max: 0.056 26 r_work: 0.18677 shift mean: 0.006 shift max: 0.059 27 r_work: 0.18610 shift mean: 0.006 shift max: 0.054 28 r_work: 0.18548 shift mean: 0.005 shift max: 0.050 29 r_work: 0.18492 shift mean: 0.005 shift max: 0.048 30 r_work: 0.18443 shift mean: 0.005 shift max: 0.043 31 r_work: 0.18394 shift mean: 0.005 shift max: 0.039 32 r_work: 0.18353 shift mean: 0.005 shift max: 0.033 33 r_work: 0.18311 shift mean: 0.005 shift max: 0.031 34 r_work: 0.18277 shift mean: 0.004 shift max: 0.024 35 r_work: 0.18242 shift mean: 0.005 shift max: 0.025 36 r_work: 0.18215 shift mean: 0.004 shift max: 0.021 37 r_work: 0.18188 shift mean: 0.004 shift max: 0.024 38 r_work: 0.18165 shift mean: 0.004 shift max: 0.020 39 r_work: 0.18144 shift mean: 0.004 shift max: 0.022 40 r_work: 0.18127 shift mean: 0.003 shift max: 0.020 41 r_work: 0.18108 shift mean: 0.004 shift max: 0.020 42 r_work: 0.18094 shift mean: 0.004 shift max: 0.020 43 r_work: 0.18079 shift mean: 0.003 shift max: 0.019 44 r_work: 0.18064 shift mean: 0.004 shift max: 0.021 45 r_work: 0.18050 shift mean: 0.003 shift max: 0.019 46 r_work: 0.18036 shift mean: 0.003 shift max: 0.021 47 r_work: 0.18024 shift mean: 0.003 shift max: 0.019 48 r_work: 0.18009 shift mean: 0.003 shift max: 0.020 49 r_work: 0.17993 shift mean: 0.003 shift max: 0.019 50 r_work: 0.17980 shift mean: 0.003 shift max: 0.018 51 r_work: 0.17963 shift mean: 0.003 shift max: 0.019 52 r_work: 0.17948 shift mean: 0.003 shift max: 0.016 53 r_work: 0.17932 shift mean: 0.003 shift max: 0.016 54 r_work: 0.17917 shift mean: 0.002 shift max: 0.014 55 r_work: 0.17899 shift mean: 0.003 shift max: 0.015 56 r_work: 0.17882 shift mean: 0.003 shift max: 0.015 57 r_work: 0.17863 shift mean: 0.002 shift max: 0.016 58 r_work: 0.17847 shift mean: 0.003 shift max: 0.017 59 r_work: 0.17832 shift mean: 0.002 shift max: 0.015 60 r_work: 0.17815 shift mean: 0.003 shift max: 0.019 61 r_work: 0.17802 shift mean: 0.002 shift max: 0.013 62 r_work: 0.17790 shift mean: 0.002 shift max: 0.016 63 r_work: 0.17778 shift mean: 0.002 shift max: 0.013 64 r_work: 0.17767 shift mean: 0.002 shift max: 0.013 65 r_work: 0.17758 shift mean: 0.002 shift max: 0.012 66 r_work: 0.17747 shift mean: 0.002 shift max: 0.011 67 r_work: 0.17737 shift mean: 0.002 shift max: 0.012 68 r_work: 0.17728 shift mean: 0.002 shift max: 0.011 69 r_work: 0.17718 shift mean: 0.002 shift max: 0.013 70 r_work: 0.17713 shift mean: 0.002 shift max: 0.010 71 r_work: 0.17707 shift mean: 0.002 shift max: 0.012 72 r_work: 0.17702 shift mean: 0.002 shift max: 0.010 73 r_work: 0.17697 shift mean: 0.002 shift max: 0.011 74 r_work: 0.17694 shift mean: 0.002 shift max: 0.010 75 r_work: 0.17690 shift mean: 0.002 shift max: 0.011 76 r_work: 0.17686 shift mean: 0.002 shift max: 0.011 77 r_work: 0.17683 shift mean: 0.002 shift max: 0.010 78 r_work: 0.17679 shift mean: 0.002 shift max: 0.011 79 r_work: 0.17674 shift mean: 0.002 shift max: 0.010 80 r_work: 0.17670 shift mean: 0.002 shift max: 0.011 81 r_work: 0.17666 shift mean: 0.002 shift max: 0.010 82 r_work: 0.17663 shift mean: 0.001 shift max: 0.009 83 r_work: 0.17658 shift mean: 0.002 shift max: 0.011 84 r_work: 0.17656 shift mean: 0.001 shift max: 0.008 85 r_work: 0.17652 shift mean: 0.001 shift max: 0.010 86 r_work: 0.17648 shift mean: 0.001 shift max: 0.009 87 r_work: 0.17646 shift mean: 0.001 shift max: 0.009 88 r_work: 0.17642 shift mean: 0.001 shift max: 0.010 89 r_work: 0.17639 shift mean: 0.001 shift max: 0.009 90 r_work: 0.17636 shift mean: 0.001 shift max: 0.009 91 r_work: 0.17634 shift mean: 0.001 shift max: 0.009 92 r_work: 0.17630 shift mean: 0.001 shift max: 0.008 93 r_work: 0.17627 shift mean: 0.001 shift max: 0.009 94 r_work: 0.17624 shift mean: 0.001 shift max: 0.007 95 r_work: 0.17619 shift mean: 0.001 shift max: 0.010 96 r_work: 0.17617 shift mean: 0.001 shift max: 0.008 97 r_work: 0.17614 shift mean: 0.001 shift max: 0.010 98 r_work: 0.17612 shift mean: 0.001 shift max: 0.009 99 r_work: 0.17610 shift mean: 0.001 shift max: 0.009 100 r_work: 0.17607 shift mean: 0.001 shift max: 0.009 101 4: Rw: 0.1761 Rf: 0.2435 Rf-Rw: 0.0674 bond: 0.010 angle: 1.57 clash: 0.5 rota: 3.21 rama: f: 96.61 o: 0.52 Z: -3.07 cb: 0.00 shift start/prev: 0.240 0.038 rws(prev): 0.198 rws: 0.198 n_fev: 101 4: Rw: 0.1761 Rf: 0.2435 Rf-Rw: 0.0674 bond: 0.010 angle: 1.57 clash: 0.5 rota: 3.21 rama: f: 96.61 o: 0.52 Z: -3.07 cb: 0.00 shift start/prev: 0.240 0.038 rws(prev): 0.198 rws: 0.132 n_fev: 101 (NEXT) r_work: 0.22530 shift mean: 0.000 shift max: 0.000 1 r_work: 0.22067 shift mean: 0.005 shift max: 0.133 2 r_work: 0.22020 shift mean: 0.001 shift max: 0.013 3 r_work: 0.22020 shift mean: 0.000 shift max: 0.000 4 r_work: 0.21862 shift mean: 0.002 shift max: 0.026 5 r_work: 0.21636 shift mean: 0.003 shift max: 0.033 6 r_work: 0.21358 shift mean: 0.005 shift max: 0.050 7 r_work: 0.21021 shift mean: 0.006 shift max: 0.049 8 r_work: 0.20723 shift mean: 0.006 shift max: 0.048 9 r_work: 0.20427 shift mean: 0.006 shift max: 0.049 10 r_work: 0.20151 shift mean: 0.006 shift max: 0.050 11 r_work: 0.19917 shift mean: 0.006 shift max: 0.046 12 r_work: 0.19674 shift mean: 0.007 shift max: 0.052 13 r_work: 0.19471 shift mean: 0.006 shift max: 0.046 14 r_work: 0.19281 shift mean: 0.007 shift max: 0.050 15 r_work: 0.19117 shift mean: 0.007 shift max: 0.050 16 r_work: 0.18961 shift mean: 0.007 shift max: 0.060 17 r_work: 0.18833 shift mean: 0.007 shift max: 0.057 18 r_work: 0.18710 shift mean: 0.007 shift max: 0.067 19 r_work: 0.18597 shift mean: 0.007 shift max: 0.069 20 r_work: 0.18490 shift mean: 0.007 shift max: 0.073 21 r_work: 0.18399 shift mean: 0.007 shift max: 0.067 22 r_work: 0.18318 shift mean: 0.007 shift max: 0.065 23 r_work: 0.18231 shift mean: 0.008 shift max: 0.074 24 r_work: 0.18167 shift mean: 0.006 shift max: 0.054 25 r_work: 0.18098 shift mean: 0.007 shift max: 0.063 26 r_work: 0.18045 shift mean: 0.005 shift max: 0.046 27 r_work: 0.17985 shift mean: 0.006 shift max: 0.047 28 r_work: 0.17931 shift mean: 0.006 shift max: 0.043 29 r_work: 0.17882 shift mean: 0.005 shift max: 0.036 30 r_work: 0.17830 shift mean: 0.006 shift max: 0.037 31 r_work: 0.17792 shift mean: 0.005 shift max: 0.027 32 r_work: 0.17749 shift mean: 0.006 shift max: 0.034 33 r_work: 0.17722 shift mean: 0.004 shift max: 0.023 34 r_work: 0.17693 shift mean: 0.005 shift max: 0.027 35 r_work: 0.17666 shift mean: 0.005 shift max: 0.025 36 r_work: 0.17644 shift mean: 0.005 shift max: 0.025 37 r_work: 0.17619 shift mean: 0.005 shift max: 0.026 38 r_work: 0.17600 shift mean: 0.004 shift max: 0.023 39 r_work: 0.17580 shift mean: 0.005 shift max: 0.025 40 r_work: 0.17564 shift mean: 0.004 shift max: 0.020 41 r_work: 0.17545 shift mean: 0.004 shift max: 0.024 42 r_work: 0.17528 shift mean: 0.004 shift max: 0.021 43 r_work: 0.17510 shift mean: 0.004 shift max: 0.022 44 r_work: 0.17494 shift mean: 0.004 shift max: 0.023 45 r_work: 0.17474 shift mean: 0.004 shift max: 0.022 46 r_work: 0.17457 shift mean: 0.004 shift max: 0.023 47 r_work: 0.17439 shift mean: 0.003 shift max: 0.021 48 r_work: 0.17421 shift mean: 0.004 shift max: 0.022 49 r_work: 0.17405 shift mean: 0.003 shift max: 0.018 50 r_work: 0.17387 shift mean: 0.004 shift max: 0.018 51 r_work: 0.17372 shift mean: 0.003 shift max: 0.014 52 r_work: 0.17355 shift mean: 0.003 shift max: 0.015 53 r_work: 0.17339 shift mean: 0.003 shift max: 0.013 54 r_work: 0.17324 shift mean: 0.003 shift max: 0.014 55 r_work: 0.17309 shift mean: 0.003 shift max: 0.014 56 r_work: 0.17294 shift mean: 0.003 shift max: 0.014 57 r_work: 0.17279 shift mean: 0.003 shift max: 0.014 58 r_work: 0.17265 shift mean: 0.002 shift max: 0.012 59 r_work: 0.17252 shift mean: 0.003 shift max: 0.013 60 r_work: 0.17240 shift mean: 0.002 shift max: 0.012 61 r_work: 0.17227 shift mean: 0.002 shift max: 0.011 62 r_work: 0.17217 shift mean: 0.003 shift max: 0.013 63 r_work: 0.17207 shift mean: 0.002 shift max: 0.010 64 r_work: 0.17200 shift mean: 0.002 shift max: 0.012 65 r_work: 0.17192 shift mean: 0.002 shift max: 0.010 66 r_work: 0.17185 shift mean: 0.002 shift max: 0.012 67 r_work: 0.17180 shift mean: 0.002 shift max: 0.011 68 r_work: 0.17177 shift mean: 0.002 shift max: 0.011 69 r_work: 0.17172 shift mean: 0.002 shift max: 0.011 70 r_work: 0.17170 shift mean: 0.002 shift max: 0.010 71 r_work: 0.17167 shift mean: 0.002 shift max: 0.011 72 r_work: 0.17163 shift mean: 0.002 shift max: 0.011 73 r_work: 0.17161 shift mean: 0.002 shift max: 0.011 74 r_work: 0.17159 shift mean: 0.002 shift max: 0.014 75 r_work: 0.17158 shift mean: 0.001 shift max: 0.011 76 r_work: 0.17156 shift mean: 0.002 shift max: 0.014 77 r_work: 0.17152 shift mean: 0.002 shift max: 0.013 78 r_work: 0.17150 shift mean: 0.002 shift max: 0.015 79 r_work: 0.17148 shift mean: 0.002 shift max: 0.015 80 r_work: 0.17148 shift mean: 0.002 shift max: 0.015 81 r_work: 0.17145 shift mean: 0.002 shift max: 0.015 82 r_work: 0.17142 shift mean: 0.001 shift max: 0.013 83 r_work: 0.17139 shift mean: 0.002 shift max: 0.014 84 r_work: 0.17137 shift mean: 0.002 shift max: 0.013 85 r_work: 0.17134 shift mean: 0.001 shift max: 0.012 86 r_work: 0.17132 shift mean: 0.002 shift max: 0.015 87 r_work: 0.17129 shift mean: 0.001 shift max: 0.012 88 r_work: 0.17127 shift mean: 0.002 shift max: 0.015 89 r_work: 0.17124 shift mean: 0.001 shift max: 0.013 90 r_work: 0.17118 shift mean: 0.002 shift max: 0.015 91 r_work: 0.17115 shift mean: 0.001 shift max: 0.015 92 r_work: 0.17113 shift mean: 0.001 shift max: 0.015 93 r_work: 0.17111 shift mean: 0.002 shift max: 0.017 94 r_work: 0.17108 shift mean: 0.001 shift max: 0.014 95 r_work: 0.17105 shift mean: 0.002 shift max: 0.017 96 r_work: 0.17102 shift mean: 0.001 shift max: 0.014 97 r_work: 0.17100 shift mean: 0.001 shift max: 0.016 98 r_work: 0.17096 shift mean: 0.002 shift max: 0.017 99 r_work: 0.17094 shift mean: 0.001 shift max: 0.014 100 r_work: 0.17090 shift mean: 0.002 shift max: 0.017 101 r_work: 0.17088 shift mean: 0.001 shift max: 0.014 102 5: Rw: 0.1709 Rf: 0.2428 Rf-Rw: 0.0719 bond: 0.011 angle: 1.69 clash: 0.8 rota: 3.21 rama: f: 95.57 o: 0.52 Z: -3.58 cb: 0.00 shift start/prev: 0.269 0.043 rws(prev): 0.132 rws: 0.132 n_fev: 102 5: Rw: 0.1709 Rf: 0.2428 Rf-Rw: 0.0719 bond: 0.011 angle: 1.69 clash: 0.8 rota: 3.21 rama: f: 95.57 o: 0.52 Z: -3.58 cb: 0.00 shift start/prev: 0.269 0.043 rws(prev): 0.132 rws: 0.198 n_fev: 102 (NEXT) Flip happened. Stopping weight search. Best Rfree from above: 0.2429 Best restraints scale: 0.296 Best Rwork, Rfree (at refinement start): 0.1928 0.2455 At refinement start Rw: 0.1928 Rf: 0.2455 Rf-Rw: 0.0527 bond: 0.009 angle: 1.48 clash: 0.3 rota: 2.88 rama: f: 97.40 o: 0.52 Z: -2.66 cb: 0.00 shift start/prev: 0.211 0.079 Refinement: r_work: 0.19278 shift mean: 0.000 shift max: 0.000 1 r_work: 0.19208 shift mean: 0.002 shift max: 0.020 2 r_work: 0.19208 shift mean: 0.000 shift max: 0.000 3 r_work: 0.19214 shift mean: 0.000 shift max: 0.003 4 r_work: 0.19217 shift mean: 0.000 shift max: 0.003 5 r_work: 0.19218 shift mean: 0.000 shift max: 0.003 6 r_work: 0.19216 shift mean: 0.000 shift max: 0.002 7 r_work: 0.19212 shift mean: 0.000 shift max: 0.002 8 r_work: 0.19206 shift mean: 0.000 shift max: 0.002 9 r_work: 0.19201 shift mean: 0.000 shift max: 0.002 10 r_work: 0.19194 shift mean: 0.000 shift max: 0.002 11 r_work: 0.19185 shift mean: 0.000 shift max: 0.002 12 r_work: 0.19173 shift mean: 0.001 shift max: 0.003 13 r_work: 0.19154 shift mean: 0.001 shift max: 0.005 14 r_work: 0.19125 shift mean: 0.001 shift max: 0.008 15 r_work: 0.19072 shift mean: 0.002 shift max: 0.015 16 r_work: 0.19041 shift mean: 0.001 shift max: 0.009 17 r_work: 0.19010 shift mean: 0.001 shift max: 0.009 18 r_work: 0.18968 shift mean: 0.002 shift max: 0.014 19 r_work: 0.18937 shift mean: 0.002 shift max: 0.011 20 r_work: 0.18907 shift mean: 0.002 shift max: 0.011 21 r_work: 0.18872 shift mean: 0.002 shift max: 0.014 22 r_work: 0.18847 shift mean: 0.002 shift max: 0.012 23 r_work: 0.18818 shift mean: 0.002 shift max: 0.013 24 r_work: 0.18794 shift mean: 0.002 shift max: 0.011 25 r_work: 0.18765 shift mean: 0.002 shift max: 0.015 26 r_work: 0.18743 shift mean: 0.002 shift max: 0.012 27 r_work: 0.18721 shift mean: 0.002 shift max: 0.013 28 r_work: 0.18698 shift mean: 0.002 shift max: 0.015 29 r_work: 0.18679 shift mean: 0.002 shift max: 0.014 30 r_work: 0.18658 shift mean: 0.002 shift max: 0.016 31 r_work: 0.18644 shift mean: 0.002 shift max: 0.012 32 r_work: 0.18628 shift mean: 0.002 shift max: 0.014 33 r_work: 0.18613 shift mean: 0.002 shift max: 0.013 34 r_work: 0.18602 shift mean: 0.002 shift max: 0.011 35 r_work: 0.18588 shift mean: 0.002 shift max: 0.014 36 r_work: 0.18578 shift mean: 0.002 shift max: 0.010 37 r_work: 0.18567 shift mean: 0.002 shift max: 0.013 38 r_work: 0.18558 shift mean: 0.002 shift max: 0.012 39 r_work: 0.18548 shift mean: 0.002 shift max: 0.013 40 r_work: 0.18540 shift mean: 0.002 shift max: 0.013 41 r_work: 0.18532 shift mean: 0.002 shift max: 0.011 42 r_work: 0.18525 shift mean: 0.002 shift max: 0.013 43 r_work: 0.18520 shift mean: 0.001 shift max: 0.010 44 r_work: 0.18515 shift mean: 0.001 shift max: 0.011 45 r_work: 0.18510 shift mean: 0.001 shift max: 0.010 46 r_work: 0.18506 shift mean: 0.001 shift max: 0.009 47 r_work: 0.18503 shift mean: 0.001 shift max: 0.012 48 r_work: 0.18500 shift mean: 0.001 shift max: 0.010 49 r_work: 0.18496 shift mean: 0.001 shift max: 0.012 50 r_work: 0.18493 shift mean: 0.001 shift max: 0.012 51 r_work: 0.18489 shift mean: 0.001 shift max: 0.014 52 0: Rw: 0.1849 Rf: 0.2428 Rf-Rw: 0.0579 bond: 0.010 angle: 1.52 clash: 0.3 rota: 3.21 rama: f: 97.14 o: 0.52 Z: -2.80 cb: 0.27 shift start/prev: 0.254 0.057 n_fev: 52 r_work: 0.18489 shift mean: 0.000 shift max: 0.000 1 r_work: 0.18483 shift mean: 0.001 shift max: 0.026 2 r_work: 0.18483 shift mean: 0.000 shift max: 0.000 3 r_work: 0.18484 shift mean: 0.000 shift max: 0.004 4 r_work: 0.18484 shift mean: 0.000 shift max: 0.004 5 r_work: 0.18484 shift mean: 0.000 shift max: 0.003 6 r_work: 0.18484 shift mean: 0.000 shift max: 0.002 7 r_work: 0.18484 shift mean: 0.000 shift max: 0.002 8 r_work: 0.18484 shift mean: 0.000 shift max: 0.002 9 r_work: 0.18484 shift mean: 0.000 shift max: 0.002 10 r_work: 0.18483 shift mean: 0.000 shift max: 0.001 11 r_work: 0.18482 shift mean: 0.000 shift max: 0.001 12 r_work: 0.18482 shift mean: 0.000 shift max: 0.001 13 r_work: 0.18482 shift mean: 0.000 shift max: 0.001 14 r_work: 0.18480 shift mean: 0.000 shift max: 0.002 15 r_work: 0.18477 shift mean: 0.000 shift max: 0.003 16 r_work: 0.18474 shift mean: 0.001 shift max: 0.005 17 r_work: 0.18468 shift mean: 0.001 shift max: 0.010 18 r_work: 0.18466 shift mean: 0.001 shift max: 0.004 19 r_work: 0.18464 shift mean: 0.000 shift max: 0.004 20 r_work: 0.18461 shift mean: 0.001 shift max: 0.005 21 r_work: 0.18458 shift mean: 0.001 shift max: 0.006 22 r_work: 0.18455 shift mean: 0.001 shift max: 0.006 23 r_work: 0.18453 shift mean: 0.001 shift max: 0.007 24 r_work: 0.18449 shift mean: 0.001 shift max: 0.008 25 r_work: 0.18447 shift mean: 0.001 shift max: 0.011 26 r_work: 0.18444 shift mean: 0.001 shift max: 0.012 27 r_work: 0.18440 shift mean: 0.001 shift max: 0.015 28 r_work: 0.18437 shift mean: 0.001 shift max: 0.015 29 r_work: 0.18433 shift mean: 0.001 shift max: 0.020 30 r_work: 0.18430 shift mean: 0.001 shift max: 0.018 31 r_work: 0.18426 shift mean: 0.001 shift max: 0.023 32 r_work: 0.18424 shift mean: 0.001 shift max: 0.024 33 r_work: 0.18421 shift mean: 0.001 shift max: 0.026 34 r_work: 0.18420 shift mean: 0.001 shift max: 0.029 35 r_work: 0.18420 shift mean: 0.001 shift max: 0.029 36 r_work: 0.18420 shift mean: 0.001 shift max: 0.030 37 r_work: 0.18423 shift mean: 0.002 shift max: 0.034 38 r_work: 0.18424 shift mean: 0.001 shift max: 0.029 39 r_work: 0.18427 shift mean: 0.002 shift max: 0.042 40 r_work: 0.18430 shift mean: 0.001 shift max: 0.031 41 r_work: 0.18435 shift mean: 0.002 shift max: 0.042 42 r_work: 0.18440 shift mean: 0.002 shift max: 0.042 43 r_work: 0.18446 shift mean: 0.001 shift max: 0.036 44 r_work: 0.18452 shift mean: 0.001 shift max: 0.038 45 r_work: 0.18457 shift mean: 0.001 shift max: 0.028 46 r_work: 0.18459 shift mean: 0.001 shift max: 0.027 47 r_work: 0.18462 shift mean: 0.001 shift max: 0.024 48 r_work: 0.18465 shift mean: 0.001 shift max: 0.018 49 r_work: 0.18467 shift mean: 0.001 shift max: 0.019 50 r_work: 0.18469 shift mean: 0.001 shift max: 0.016 51 r_work: 0.18467 shift mean: 0.001 shift max: 0.018 52 1: Rw: 0.1847 Rf: 0.2423 Rf-Rw: 0.0577 bond: 0.010 angle: 1.52 clash: 0.3 rota: 3.21 rama: f: 97.14 o: 0.52 Z: -2.70 cb: 0.27 shift start/prev: 0.265 0.033 n_fev: 52 r_work: 0.18467 shift mean: 0.000 shift max: 0.000 1 r_work: 0.18464 shift mean: 0.001 shift max: 0.017 2 r_work: 0.18464 shift mean: 0.000 shift max: 0.004 3 r_work: 0.18465 shift mean: 0.000 shift max: 0.002 4 r_work: 0.18465 shift mean: 0.000 shift max: 0.002 5 r_work: 0.18465 shift mean: 0.000 shift max: 0.001 6 r_work: 0.18464 shift mean: 0.000 shift max: 0.001 7 r_work: 0.18464 shift mean: 0.000 shift max: 0.001 8 r_work: 0.18464 shift mean: 0.000 shift max: 0.001 9 r_work: 0.18463 shift mean: 0.000 shift max: 0.001 10 r_work: 0.18463 shift mean: 0.000 shift max: 0.001 11 r_work: 0.18462 shift mean: 0.000 shift max: 0.001 12 r_work: 0.18461 shift mean: 0.000 shift max: 0.001 13 r_work: 0.18460 shift mean: 0.000 shift max: 0.001 14 r_work: 0.18458 shift mean: 0.000 shift max: 0.001 15 r_work: 0.18456 shift mean: 0.000 shift max: 0.002 16 r_work: 0.18452 shift mean: 0.000 shift max: 0.004 17 r_work: 0.18446 shift mean: 0.000 shift max: 0.006 18 r_work: 0.18437 shift mean: 0.001 shift max: 0.009 19 r_work: 0.18426 shift mean: 0.001 shift max: 0.011 20 r_work: 0.18420 shift mean: 0.001 shift max: 0.007 21 r_work: 0.18414 shift mean: 0.001 shift max: 0.008 22 r_work: 0.18408 shift mean: 0.001 shift max: 0.008 23 r_work: 0.18404 shift mean: 0.000 shift max: 0.007 24 r_work: 0.18399 shift mean: 0.001 shift max: 0.009 25 r_work: 0.18393 shift mean: 0.001 shift max: 0.008 26 r_work: 0.18387 shift mean: 0.001 shift max: 0.010 27 r_work: 0.18382 shift mean: 0.001 shift max: 0.011 28 r_work: 0.18376 shift mean: 0.001 shift max: 0.013 29 r_work: 0.18371 shift mean: 0.001 shift max: 0.012 30 r_work: 0.18366 shift mean: 0.001 shift max: 0.014 31 r_work: 0.18363 shift mean: 0.001 shift max: 0.012 32 r_work: 0.18359 shift mean: 0.001 shift max: 0.014 33 r_work: 0.18356 shift mean: 0.001 shift max: 0.012 34 r_work: 0.18354 shift mean: 0.001 shift max: 0.012 35 r_work: 0.18352 shift mean: 0.001 shift max: 0.012 36 r_work: 0.18350 shift mean: 0.001 shift max: 0.010 37 r_work: 0.18350 shift mean: 0.001 shift max: 0.010 38 r_work: 0.18351 shift mean: 0.001 shift max: 0.010 39 r_work: 0.18349 shift mean: 0.001 shift max: 0.007 40 r_work: 0.18349 shift mean: 0.001 shift max: 0.009 41 r_work: 0.18349 shift mean: 0.001 shift max: 0.007 42 r_work: 0.18349 shift mean: 0.001 shift max: 0.008 43 r_work: 0.18350 shift mean: 0.001 shift max: 0.008 44 r_work: 0.18350 shift mean: 0.000 shift max: 0.007 45 r_work: 0.18350 shift mean: 0.000 shift max: 0.008 46 r_work: 0.18351 shift mean: 0.000 shift max: 0.007 47 r_work: 0.18351 shift mean: 0.000 shift max: 0.008 48 r_work: 0.18351 shift mean: 0.000 shift max: 0.009 49 r_work: 0.18352 shift mean: 0.000 shift max: 0.008 50 r_work: 0.18352 shift mean: 0.001 shift max: 0.014 51 r_work: 0.18352 shift mean: 0.000 shift max: 0.010 52 2: Rw: 0.1835 Rf: 0.2422 Rf-Rw: 0.0587 bond: 0.010 angle: 1.53 clash: 0.3 rota: 3.21 rama: f: 97.14 o: 0.52 Z: -2.96 cb: 0.27 shift start/prev: 0.275 0.018 n_fev: 52 r_work: 0.18352 shift mean: 0.000 shift max: 0.000 1 r_work: 0.18349 shift mean: 0.000 shift max: 0.011 2 r_work: 0.18349 shift mean: 0.000 shift max: 0.002 3 r_work: 0.18349 shift mean: 0.000 shift max: 0.001 4 r_work: 0.18350 shift mean: 0.000 shift max: 0.001 5 r_work: 0.18350 shift mean: 0.000 shift max: 0.001 6 r_work: 0.18350 shift mean: 0.000 shift max: 0.001 7 r_work: 0.18350 shift mean: 0.000 shift max: 0.001 8 r_work: 0.18350 shift mean: 0.000 shift max: 0.001 9 r_work: 0.18350 shift mean: 0.000 shift max: 0.000 10 r_work: 0.18350 shift mean: 0.000 shift max: 0.000 11 r_work: 0.18350 shift mean: 0.000 shift max: 0.000 12 r_work: 0.18350 shift mean: 0.000 shift max: 0.001 13 r_work: 0.18349 shift mean: 0.000 shift max: 0.001 14 r_work: 0.18349 shift mean: 0.000 shift max: 0.001 15 r_work: 0.18348 shift mean: 0.000 shift max: 0.001 16 r_work: 0.18347 shift mean: 0.000 shift max: 0.002 17 r_work: 0.18346 shift mean: 0.000 shift max: 0.004 18 r_work: 0.18343 shift mean: 0.000 shift max: 0.006 19 r_work: 0.18341 shift mean: 0.000 shift max: 0.004 20 r_work: 0.18341 shift mean: 0.000 shift max: 0.004 21 r_work: 0.18340 shift mean: 0.000 shift max: 0.005 22 r_work: 0.18338 shift mean: 0.000 shift max: 0.005 23 r_work: 0.18336 shift mean: 0.000 shift max: 0.006 24 r_work: 0.18335 shift mean: 0.000 shift max: 0.006 25 r_work: 0.18333 shift mean: 0.000 shift max: 0.007 26 r_work: 0.18332 shift mean: 0.000 shift max: 0.009 27 r_work: 0.18330 shift mean: 0.000 shift max: 0.009 28 r_work: 0.18329 shift mean: 0.001 shift max: 0.013 29 r_work: 0.18328 shift mean: 0.000 shift max: 0.011 30 r_work: 0.18327 shift mean: 0.001 shift max: 0.015 31 r_work: 0.18326 shift mean: 0.000 shift max: 0.012 32 r_work: 0.18324 shift mean: 0.001 shift max: 0.016 33 r_work: 0.18323 shift mean: 0.001 shift max: 0.015 34 r_work: 0.18322 shift mean: 0.001 shift max: 0.019 35 r_work: 0.18321 shift mean: 0.001 shift max: 0.020 36 r_work: 0.18323 shift mean: 0.001 shift max: 0.023 37 r_work: 0.18323 shift mean: 0.001 shift max: 0.026 38 r_work: 0.18323 shift mean: 0.001 shift max: 0.030 39 r_work: 0.18324 shift mean: 0.001 shift max: 0.027 40 r_work: 0.18327 shift mean: 0.001 shift max: 0.037 41 r_work: 0.18329 shift mean: 0.001 shift max: 0.025 42 r_work: 0.18332 shift mean: 0.001 shift max: 0.031 43 r_work: 0.18333 shift mean: 0.001 shift max: 0.027 44 r_work: 0.18336 shift mean: 0.001 shift max: 0.025 45 r_work: 0.18337 shift mean: 0.001 shift max: 0.024 46 r_work: 0.18337 shift mean: 0.001 shift max: 0.018 47 r_work: 0.18340 shift mean: 0.001 shift max: 0.019 48 r_work: 0.18341 shift mean: 0.000 shift max: 0.016 49 r_work: 0.18342 shift mean: 0.000 shift max: 0.015 50 r_work: 0.18343 shift mean: 0.000 shift max: 0.017 51 r_work: 0.18344 shift mean: 0.000 shift max: 0.013 52 3: Rw: 0.1834 Rf: 0.2430 Rf-Rw: 0.0596 bond: 0.010 angle: 1.53 clash: 0.3 rota: 2.88 rama: f: 97.14 o: 0.52 Z: -2.91 cb: 0.27 shift start/prev: 0.280 0.017 n_fev: 52 r_work: 0.18344 shift mean: 0.000 shift max: 0.000 1 r_work: 0.18344 shift mean: 0.000 shift max: 0.005 2 r_work: 0.18344 shift mean: 0.000 shift max: 0.001 3 r_work: 0.18344 shift mean: 0.000 shift max: 0.001 4 r_work: 0.18344 shift mean: 0.000 shift max: 0.001 5 r_work: 0.18343 shift mean: 0.000 shift max: 0.000 6 r_work: 0.18343 shift mean: 0.000 shift max: 0.000 7 r_work: 0.18343 shift mean: 0.000 shift max: 0.000 8 r_work: 0.18343 shift mean: 0.000 shift max: 0.000 9 r_work: 0.18343 shift mean: 0.000 shift max: 0.000 10 r_work: 0.18343 shift mean: 0.000 shift max: 0.000 11 r_work: 0.18342 shift mean: 0.000 shift max: 0.000 12 r_work: 0.18342 shift mean: 0.000 shift max: 0.001 13 r_work: 0.18342 shift mean: 0.000 shift max: 0.001 14 r_work: 0.18342 shift mean: 0.000 shift max: 0.001 15 r_work: 0.18341 shift mean: 0.000 shift max: 0.002 16 r_work: 0.18340 shift mean: 0.000 shift max: 0.003 17 r_work: 0.18339 shift mean: 0.000 shift max: 0.004 18 r_work: 0.18336 shift mean: 0.000 shift max: 0.007 19 r_work: 0.18333 shift mean: 0.000 shift max: 0.007 20 r_work: 0.18332 shift mean: 0.000 shift max: 0.006 21 r_work: 0.18330 shift mean: 0.000 shift max: 0.006 22 r_work: 0.18329 shift mean: 0.000 shift max: 0.005 23 r_work: 0.18327 shift mean: 0.000 shift max: 0.006 24 r_work: 0.18325 shift mean: 0.000 shift max: 0.006 25 r_work: 0.18323 shift mean: 0.000 shift max: 0.008 26 r_work: 0.18321 shift mean: 0.000 shift max: 0.009 27 r_work: 0.18320 shift mean: 0.000 shift max: 0.009 28 r_work: 0.18317 shift mean: 0.000 shift max: 0.011 29 r_work: 0.18316 shift mean: 0.000 shift max: 0.011 30 r_work: 0.18314 shift mean: 0.000 shift max: 0.012 31 r_work: 0.18312 shift mean: 0.000 shift max: 0.011 32 r_work: 0.18312 shift mean: 0.000 shift max: 0.012 33 r_work: 0.18311 shift mean: 0.000 shift max: 0.012 34 r_work: 0.18310 shift mean: 0.000 shift max: 0.014 35 r_work: 0.18309 shift mean: 0.000 shift max: 0.012 36 r_work: 0.18309 shift mean: 0.000 shift max: 0.016 37 r_work: 0.18309 shift mean: 0.000 shift max: 0.014 38 r_work: 0.18310 shift mean: 0.000 shift max: 0.016 39 r_work: 0.18310 shift mean: 0.000 shift max: 0.015 40 r_work: 0.18312 shift mean: 0.000 shift max: 0.017 41 r_work: 0.18312 shift mean: 0.000 shift max: 0.014 42 r_work: 0.18313 shift mean: 0.000 shift max: 0.017 43 r_work: 0.18314 shift mean: 0.000 shift max: 0.014 44 r_work: 0.18315 shift mean: 0.000 shift max: 0.018 45 r_work: 0.18315 shift mean: 0.000 shift max: 0.015 46 r_work: 0.18315 shift mean: 0.000 shift max: 0.020 47 r_work: 0.18315 shift mean: 0.000 shift max: 0.017 48 r_work: 0.18315 shift mean: 0.000 shift max: 0.025 49 r_work: 0.18316 shift mean: 0.000 shift max: 0.021 50 r_work: 0.18316 shift mean: 0.001 shift max: 0.033 51 r_work: 0.18317 shift mean: 0.000 shift max: 0.027 52 4: Rw: 0.1832 Rf: 0.2429 Rf-Rw: 0.0598 bond: 0.010 angle: 1.53 clash: 0.3 rota: 2.88 rama: f: 96.88 o: 0.52 Z: -2.95 cb: 0.27 shift start/prev: 0.284 0.011 n_fev: 52 At refinement end: Rw: 0.1832 Rf: 0.2429 Rf-Rw: 0.0598 bond: 0.010 angle: 1.53 clash: 0.3 rota: 2.88 rama: f: 96.88 o: 0.52 Z: -2.95 cb: 0.27 shift start/prev: 0.284 0.011 Best Rwork, Rfree (after refinement): 0.1832 0.2429 See 1u9o_refined.pdb in pdb folder. =============================================================================== Job complete usr+sys time: 838.30 seconds wall clock time: 14 minutes 25.86 seconds (865.86 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)