Starting phenix.real_space_refine on Sat Jan 18 03:18:58 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8zek_60037/01_2025/8zek_60037.cif Found real_map, /net/cci-nas-00/data/ceres_data/8zek_60037/01_2025/8zek_60037.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.15 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8zek_60037/01_2025/8zek_60037.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8zek_60037/01_2025/8zek_60037.map" model { file = "/net/cci-nas-00/data/ceres_data/8zek_60037/01_2025/8zek_60037.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8zek_60037/01_2025/8zek_60037.cif" } resolution = 3.15 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.009 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 52 5.16 5 C 7342 2.51 5 N 1935 2.21 5 O 2231 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 29 residue(s): 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 11560 Number of models: 1 Model: "" Number of chains: 3 Chain: "A" Number of atoms: 9642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1194, 9642 Classifications: {'peptide': 1194} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 40, 'TRANS': 1153} Chain breaks: 1 Chain: "B" Number of atoms: 959 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 959 Classifications: {'peptide': 116} Link IDs: {'PTRANS': 2, 'TRANS': 113} Chain: "C" Number of atoms: 959 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 959 Classifications: {'peptide': 116} Link IDs: {'PTRANS': 2, 'TRANS': 113} Time building chain proxies: 7.34, per 1000 atoms: 0.63 Number of scatterers: 11560 At special positions: 0 Unit cell: (86, 112.66, 141.04, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 52 16.00 O 2231 8.00 N 1935 7.00 C 7342 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.67 Conformation dependent library (CDL) restraints added in 2.1 seconds 2836 Ramachandran restraints generated. 1418 Oldfield, 0 Emsley, 1418 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2706 Finding SS restraints... Secondary structure from input PDB file: 66 helices and 6 sheets defined 59.9% alpha, 3.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.24 Creating SS restraints... Processing helix chain 'A' and resid 2 through 28 removed outlier: 4.110A pdb=" N ILE A 6 " --> pdb=" O ASN A 2 " (cutoff:3.500A) Proline residue: A 11 - end of helix Processing helix chain 'A' and resid 61 through 76 Processing helix chain 'A' and resid 76 through 101 Processing helix chain 'A' and resid 120 through 125 removed outlier: 3.734A pdb=" N ASP A 124 " --> pdb=" O PHE A 120 " (cutoff:3.500A) Processing helix chain 'A' and resid 125 through 134 Processing helix chain 'A' and resid 137 through 147 Processing helix chain 'A' and resid 151 through 170 Processing helix chain 'A' and resid 179 through 184 removed outlier: 3.769A pdb=" N LEU A 183 " --> pdb=" O ASP A 179 " (cutoff:3.500A) Processing helix chain 'A' and resid 187 through 191 Processing helix chain 'A' and resid 194 through 203 removed outlier: 3.724A pdb=" N ILE A 203 " --> pdb=" O LEU A 199 " (cutoff:3.500A) Processing helix chain 'A' and resid 204 through 209 removed outlier: 3.511A pdb=" N GLU A 209 " --> pdb=" O GLU A 205 " (cutoff:3.500A) Processing helix chain 'A' and resid 210 through 221 Processing helix chain 'A' and resid 223 through 230 Processing helix chain 'A' and resid 238 through 243 Processing helix chain 'A' and resid 248 through 268 removed outlier: 3.511A pdb=" N VAL A 252 " --> pdb=" O PRO A 248 " (cutoff:3.500A) Processing helix chain 'A' and resid 272 through 277 removed outlier: 3.747A pdb=" N LYS A 276 " --> pdb=" O PRO A 272 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N MET A 277 " --> pdb=" O LEU A 273 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 272 through 277' Processing helix chain 'A' and resid 287 through 298 Processing helix chain 'A' and resid 317 through 335 Processing helix chain 'A' and resid 339 through 348 removed outlier: 4.191A pdb=" N GLN A 343 " --> pdb=" O ARG A 339 " (cutoff:3.500A) Processing helix chain 'A' and resid 356 through 375 Processing helix chain 'A' and resid 377 through 382 removed outlier: 3.687A pdb=" N ARG A 381 " --> pdb=" O ARG A 377 " (cutoff:3.500A) Processing helix chain 'A' and resid 396 through 405 removed outlier: 3.604A pdb=" N VAL A 400 " --> pdb=" O ASP A 396 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 410 removed outlier: 3.661A pdb=" N HIS A 409 " --> pdb=" O ASN A 405 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N MET A 410 " --> pdb=" O PHE A 406 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 405 through 410' Processing helix chain 'A' and resid 431 through 443 Processing helix chain 'A' and resid 456 through 476 removed outlier: 3.600A pdb=" N GLU A 460 " --> pdb=" O PRO A 456 " (cutoff:3.500A) Processing helix chain 'A' and resid 478 through 500 Proline residue: A 490 - end of helix Processing helix chain 'A' and resid 518 through 529 Processing helix chain 'A' and resid 536 through 547 Processing helix chain 'A' and resid 561 through 564 Processing helix chain 'A' and resid 568 through 579 Processing helix chain 'A' and resid 626 through 636 removed outlier: 4.773A pdb=" N ASN A 632 " --> pdb=" O GLU A 628 " (cutoff:3.500A) Processing helix chain 'A' and resid 645 through 651 Processing helix chain 'A' and resid 662 through 670 Processing helix chain 'A' and resid 688 through 692 Processing helix chain 'A' and resid 700 through 705 Processing helix chain 'A' and resid 736 through 746 removed outlier: 5.906A pdb=" N GLU A 742 " --> pdb=" O ASN A 738 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N LEU A 743 " --> pdb=" O ASP A 739 " (cutoff:3.500A) Processing helix chain 'A' and resid 752 through 756 Processing helix chain 'A' and resid 798 through 808 Processing helix chain 'A' and resid 808 through 819 Processing helix chain 'A' and resid 825 through 830 Processing helix chain 'A' and resid 839 through 857 Processing helix chain 'A' and resid 867 through 872 removed outlier: 3.515A pdb=" N GLU A 871 " --> pdb=" O ASN A 867 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N HIS A 872 " --> pdb=" O LYS A 868 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 867 through 872' Processing helix chain 'A' and resid 875 through 910 Processing helix chain 'A' and resid 927 through 932 Processing helix chain 'A' and resid 939 through 962 removed outlier: 3.576A pdb=" N MET A 962 " --> pdb=" O VAL A 958 " (cutoff:3.500A) Processing helix chain 'A' and resid 982 through 989 Processing helix chain 'A' and resid 1013 through 1026 Processing helix chain 'A' and resid 1030 through 1045 removed outlier: 3.912A pdb=" N TYR A1045 " --> pdb=" O SER A1041 " (cutoff:3.500A) Processing helix chain 'A' and resid 1054 through 1065 Processing helix chain 'A' and resid 1067 through 1075 Processing helix chain 'A' and resid 1099 through 1101 No H-bonds generated for 'chain 'A' and resid 1099 through 1101' Processing helix chain 'A' and resid 1104 through 1114 removed outlier: 3.730A pdb=" N VAL A1114 " --> pdb=" O ARG A1110 " (cutoff:3.500A) Processing helix chain 'A' and resid 1114 through 1131 Processing helix chain 'A' and resid 1137 through 1169 removed outlier: 3.641A pdb=" N ASP A1169 " --> pdb=" O ARG A1165 " (cutoff:3.500A) Processing helix chain 'A' and resid 1175 through 1178 Processing helix chain 'A' and resid 1179 through 1188 removed outlier: 4.177A pdb=" N GLY A1188 " --> pdb=" O TYR A1184 " (cutoff:3.500A) Processing helix chain 'A' and resid 1193 through 1199 removed outlier: 3.909A pdb=" N ILE A1197 " --> pdb=" O ASP A1193 " (cutoff:3.500A) Processing helix chain 'B' and resid 7 through 27 removed outlier: 3.862A pdb=" N VAL B 11 " --> pdb=" O THR B 7 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ASP B 27 " --> pdb=" O ILE B 23 " (cutoff:3.500A) Processing helix chain 'B' and resid 34 through 44 Processing helix chain 'B' and resid 49 through 59 Processing helix chain 'B' and resid 77 through 111 removed outlier: 4.122A pdb=" N ILE B 81 " --> pdb=" O ASP B 77 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N GLU B 99 " --> pdb=" O TRP B 95 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N ASP B 100 " --> pdb=" O GLU B 96 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLU B 107 " --> pdb=" O ASN B 103 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLU B 108 " --> pdb=" O GLU B 104 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N GLU B 111 " --> pdb=" O GLU B 107 " (cutoff:3.500A) Processing helix chain 'C' and resid 7 through 26 removed outlier: 3.844A pdb=" N VAL C 11 " --> pdb=" O THR C 7 " (cutoff:3.500A) Processing helix chain 'C' and resid 30 through 45 removed outlier: 4.388A pdb=" N ASP C 36 " --> pdb=" O ASP C 32 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N ALA C 37 " --> pdb=" O ASP C 33 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ALA C 45 " --> pdb=" O ALA C 41 " (cutoff:3.500A) Processing helix chain 'C' and resid 49 through 59 Processing helix chain 'C' and resid 77 through 97 removed outlier: 3.680A pdb=" N ILE C 81 " --> pdb=" O ASP C 77 " (cutoff:3.500A) Processing helix chain 'C' and resid 98 through 110 Processing sheet with id=AA1, first strand: chain 'A' and resid 31 through 32 Processing sheet with id=AA2, first strand: chain 'A' and resid 309 through 310 removed outlier: 7.151A pdb=" N TYR A 502 " --> pdb=" O LYS A 549 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ASN A 551 " --> pdb=" O TYR A 502 " (cutoff:3.500A) removed outlier: 7.475A pdb=" N ALA A 504 " --> pdb=" O ASN A 551 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N PHE A 553 " --> pdb=" O ALA A 504 " (cutoff:3.500A) removed outlier: 5.179A pdb=" N VAL A 506 " --> pdb=" O PHE A 553 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N ALA A 555 " --> pdb=" O VAL A 506 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N VAL A 606 " --> pdb=" O ILE A 582 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 353 through 354 Processing sheet with id=AA4, first strand: chain 'A' and resid 679 through 680 removed outlier: 3.633A pdb=" N ALA A 788 " --> pdb=" O VAL A 680 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 693 through 695 removed outlier: 4.513A pdb=" N TYR A 732 " --> pdb=" O ILE A 717 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 1001 through 1003 583 hydrogen bonds defined for protein. 1719 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 4.04 Time building geometry restraints manager: 3.15 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 3850 1.34 - 1.46: 2715 1.46 - 1.58: 5152 1.58 - 1.70: 0 1.70 - 1.82: 92 Bond restraints: 11809 Sorted by residual: bond pdb=" CA ILE A 489 " pdb=" CB ILE A 489 " ideal model delta sigma weight residual 1.534 1.545 -0.010 6.80e-03 2.16e+04 2.35e+00 bond pdb=" CA VAL A1115 " pdb=" C VAL A1115 " ideal model delta sigma weight residual 1.520 1.531 -0.012 8.80e-03 1.29e+04 1.77e+00 bond pdb=" CA ILE A 489 " pdb=" C ILE A 489 " ideal model delta sigma weight residual 1.520 1.531 -0.011 8.80e-03 1.29e+04 1.67e+00 bond pdb=" CA VAL A1115 " pdb=" CB VAL A1115 " ideal model delta sigma weight residual 1.534 1.543 -0.009 6.80e-03 2.16e+04 1.58e+00 bond pdb=" CB ILE A 848 " pdb=" CG2 ILE A 848 " ideal model delta sigma weight residual 1.521 1.484 0.037 3.30e-02 9.18e+02 1.24e+00 ... (remaining 11804 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.58: 15807 2.58 - 5.16: 142 5.16 - 7.74: 22 7.74 - 10.33: 8 10.33 - 12.91: 2 Bond angle restraints: 15981 Sorted by residual: angle pdb=" N TYR C 8 " pdb=" CA TYR C 8 " pdb=" C TYR C 8 " ideal model delta sigma weight residual 111.36 116.56 -5.20 1.09e+00 8.42e-01 2.28e+01 angle pdb=" CB MET A 98 " pdb=" CG MET A 98 " pdb=" SD MET A 98 " ideal model delta sigma weight residual 112.70 125.61 -12.91 3.00e+00 1.11e-01 1.85e+01 angle pdb=" C LEU A 488 " pdb=" N ILE A 489 " pdb=" CA ILE A 489 " ideal model delta sigma weight residual 120.24 122.54 -2.30 6.30e-01 2.52e+00 1.34e+01 angle pdb=" C ASP A 340 " pdb=" N ILE A 341 " pdb=" CA ILE A 341 " ideal model delta sigma weight residual 120.33 123.24 -2.91 8.00e-01 1.56e+00 1.32e+01 angle pdb=" CB MET A 170 " pdb=" CG MET A 170 " pdb=" SD MET A 170 " ideal model delta sigma weight residual 112.70 123.11 -10.41 3.00e+00 1.11e-01 1.20e+01 ... (remaining 15976 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.05: 5964 15.05 - 30.10: 735 30.10 - 45.15: 240 45.15 - 60.20: 87 60.20 - 75.25: 65 Dihedral angle restraints: 7091 sinusoidal: 2895 harmonic: 4196 Sorted by residual: dihedral pdb=" CA GLN A 961 " pdb=" C GLN A 961 " pdb=" N MET A 962 " pdb=" CA MET A 962 " ideal model delta harmonic sigma weight residual -180.00 -159.88 -20.12 0 5.00e+00 4.00e-02 1.62e+01 dihedral pdb=" CB LYS A 276 " pdb=" CG LYS A 276 " pdb=" CD LYS A 276 " pdb=" CE LYS A 276 " ideal model delta sinusoidal sigma weight residual 60.00 117.71 -57.71 3 1.50e+01 4.44e-03 9.45e+00 dihedral pdb=" CA MET A 776 " pdb=" C MET A 776 " pdb=" N PRO A 777 " pdb=" CA PRO A 777 " ideal model delta harmonic sigma weight residual -180.00 -164.71 -15.29 0 5.00e+00 4.00e-02 9.35e+00 ... (remaining 7088 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.032: 1157 0.032 - 0.064: 396 0.064 - 0.097: 121 0.097 - 0.129: 41 0.129 - 0.161: 5 Chirality restraints: 1720 Sorted by residual: chirality pdb=" CA ILE A 652 " pdb=" N ILE A 652 " pdb=" C ILE A 652 " pdb=" CB ILE A 652 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.16 2.00e-01 2.50e+01 6.47e-01 chirality pdb=" CA TYR C 8 " pdb=" N TYR C 8 " pdb=" C TYR C 8 " pdb=" CB TYR C 8 " both_signs ideal model delta sigma weight residual False 2.51 2.35 0.16 2.00e-01 2.50e+01 6.05e-01 chirality pdb=" CG LEU A 707 " pdb=" CB LEU A 707 " pdb=" CD1 LEU A 707 " pdb=" CD2 LEU A 707 " both_signs ideal model delta sigma weight residual False -2.59 -2.44 -0.15 2.00e-01 2.50e+01 5.61e-01 ... (remaining 1717 not shown) Planarity restraints: 2089 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LYS A 616 " -0.037 5.00e-02 4.00e+02 5.63e-02 5.07e+00 pdb=" N PRO A 617 " 0.097 5.00e-02 4.00e+02 pdb=" CA PRO A 617 " -0.029 5.00e-02 4.00e+02 pdb=" CD PRO A 617 " -0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA VAL C 109 " 0.011 2.00e-02 2.50e+03 2.16e-02 4.67e+00 pdb=" C VAL C 109 " -0.037 2.00e-02 2.50e+03 pdb=" O VAL C 109 " 0.014 2.00e-02 2.50e+03 pdb=" N GLU C 110 " 0.013 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C MET A 776 " 0.026 5.00e-02 4.00e+02 3.99e-02 2.55e+00 pdb=" N PRO A 777 " -0.069 5.00e-02 4.00e+02 pdb=" CA PRO A 777 " 0.021 5.00e-02 4.00e+02 pdb=" CD PRO A 777 " 0.022 5.00e-02 4.00e+02 ... (remaining 2086 not shown) Histogram of nonbonded interaction distances: 2.27 - 2.79: 2850 2.79 - 3.32: 12440 3.32 - 3.85: 21222 3.85 - 4.37: 23571 4.37 - 4.90: 37727 Nonbonded interactions: 97810 Sorted by model distance: nonbonded pdb=" OH TYR C 8 " pdb=" OD2 ASP C 93 " model vdw 2.266 3.040 nonbonded pdb=" O ALA A 664 " pdb=" OG SER A 668 " model vdw 2.281 3.040 nonbonded pdb=" O PHE A 757 " pdb=" NZ LYS A 778 " model vdw 2.282 3.120 nonbonded pdb=" O LYS A 681 " pdb=" ND2 ASN A 752 " model vdw 2.291 3.120 nonbonded pdb=" O TRP A 264 " pdb=" OG1 THR A 267 " model vdw 2.304 3.040 ... (remaining 97805 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'B' selection = chain 'C' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 19.420 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.000 Extract box with map and model: 0.000 Check model and map are aligned: 0.000 Set scattering table: 0.000 Process input model: 28.270 Find NCS groups from input model: 0.200 Set up NCS constraints: 0.050 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.920 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 50.870 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5315 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 11809 Z= 0.174 Angle : 0.675 12.907 15981 Z= 0.366 Chirality : 0.038 0.161 1720 Planarity : 0.003 0.056 2089 Dihedral : 17.294 75.250 4385 Min Nonbonded Distance : 2.266 Molprobity Statistics. All-atom Clashscore : 9.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.03 % Favored : 96.97 % Rotamer: Outliers : 1.29 % Allowed : 19.94 % Favored : 78.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.39 (0.22), residues: 1418 helix: 1.49 (0.19), residues: 764 sheet: -1.53 (0.56), residues: 72 loop : -1.17 (0.24), residues: 582 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A 696 HIS 0.005 0.001 HIS B 14 PHE 0.024 0.001 PHE A 832 TYR 0.021 0.001 TYR B 25 ARG 0.005 0.001 ARG A 774 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2836 Ramachandran restraints generated. 1418 Oldfield, 0 Emsley, 1418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2836 Ramachandran restraints generated. 1418 Oldfield, 0 Emsley, 1418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 295 residues out of total 1239 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 279 time to evaluate : 1.401 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 277 MET cc_start: -0.0278 (pmm) cc_final: -0.0518 (ptt) REVERT: A 318 HIS cc_start: 0.5016 (m90) cc_final: 0.4768 (t70) REVERT: A 356 ASP cc_start: 0.7124 (t70) cc_final: 0.6132 (m-30) REVERT: A 363 SER cc_start: 0.8321 (t) cc_final: 0.7691 (p) REVERT: A 517 MET cc_start: 0.5788 (pmm) cc_final: 0.4528 (mpp) REVERT: A 541 MET cc_start: 0.6569 (ppp) cc_final: 0.6056 (ptm) REVERT: A 562 TRP cc_start: 0.7046 (p-90) cc_final: 0.6670 (p-90) REVERT: A 638 MET cc_start: 0.7856 (pmm) cc_final: 0.7581 (pmm) REVERT: A 657 ILE cc_start: 0.5983 (mp) cc_final: 0.5422 (mm) REVERT: A 796 GLU cc_start: 0.9210 (mm-30) cc_final: 0.8987 (tp30) REVERT: A 1132 LEU cc_start: 0.7829 (mt) cc_final: 0.7590 (tp) REVERT: A 1143 LEU cc_start: 0.8451 (mm) cc_final: 0.8250 (mt) REVERT: B 112 TYR cc_start: 0.8969 (m-80) cc_final: 0.8752 (m-80) REVERT: C 24 ARG cc_start: 0.8131 (tpp80) cc_final: 0.7670 (tpp80) REVERT: C 25 TYR cc_start: 0.8048 (t80) cc_final: 0.7726 (t80) REVERT: C 29 ARG cc_start: 0.6403 (pmm-80) cc_final: 0.5958 (tpt90) REVERT: C 77 ASP cc_start: 0.7553 (m-30) cc_final: 0.6830 (t0) REVERT: C 92 ILE cc_start: 0.7864 (mm) cc_final: 0.7616 (mt) outliers start: 16 outliers final: 6 residues processed: 288 average time/residue: 0.2817 time to fit residues: 110.4398 Evaluate side-chains 144 residues out of total 1239 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 138 time to evaluate : 1.250 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 222 ILE Chi-restraints excluded: chain A residue 606 VAL Chi-restraints excluded: chain A residue 668 SER Chi-restraints excluded: chain A residue 1031 LEU Chi-restraints excluded: chain A residue 1187 PHE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 141 random chunks: chunk 119 optimal weight: 1.9990 chunk 106 optimal weight: 1.9990 chunk 59 optimal weight: 1.9990 chunk 36 optimal weight: 3.9990 chunk 72 optimal weight: 0.4980 chunk 57 optimal weight: 0.7980 chunk 110 optimal weight: 1.9990 chunk 42 optimal weight: 2.9990 chunk 67 optimal weight: 0.8980 chunk 82 optimal weight: 1.9990 chunk 128 optimal weight: 3.9990 overall best weight: 1.2384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 168 HIS A 258 ASN ** A 409 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 493 GLN ** A 528 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 542 GLN A 647 ASN A 702 ASN ** A 801 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 857 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4061 r_free = 0.4061 target = 0.107294 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3470 r_free = 0.3470 target = 0.075234 restraints weight = 36445.621| |-----------------------------------------------------------------------------| r_work (start): 0.3423 rms_B_bonded: 4.03 r_work: 0.3278 rms_B_bonded: 4.83 restraints_weight: 0.5000 r_work (final): 0.3278 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7770 moved from start: 0.3571 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.043 11809 Z= 0.314 Angle : 0.706 10.620 15981 Z= 0.367 Chirality : 0.044 0.276 1720 Planarity : 0.005 0.059 2089 Dihedral : 4.827 50.633 1569 Min Nonbonded Distance : 2.491 Molprobity Statistics. All-atom Clashscore : 9.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.10 % Favored : 96.90 % Rotamer: Outliers : 4.04 % Allowed : 19.45 % Favored : 76.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.34 (0.22), residues: 1418 helix: 1.49 (0.19), residues: 764 sheet: -1.69 (0.54), residues: 78 loop : -1.24 (0.25), residues: 576 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP A 696 HIS 0.009 0.002 HIS A 730 PHE 0.024 0.002 PHE A 832 TYR 0.021 0.002 TYR A1121 ARG 0.005 0.001 ARG A 830 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2836 Ramachandran restraints generated. 1418 Oldfield, 0 Emsley, 1418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2836 Ramachandran restraints generated. 1418 Oldfield, 0 Emsley, 1418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 204 residues out of total 1239 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 154 time to evaluate : 1.514 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 99 GLU cc_start: 0.6164 (pp20) cc_final: 0.5912 (pp20) REVERT: A 476 GLU cc_start: 0.5919 (OUTLIER) cc_final: 0.5704 (pm20) REVERT: A 498 LEU cc_start: 0.8818 (OUTLIER) cc_final: 0.8580 (tt) REVERT: A 512 MET cc_start: 0.6954 (pmm) cc_final: 0.6498 (pmm) REVERT: A 517 MET cc_start: 0.5708 (pmm) cc_final: 0.4393 (mpp) REVERT: A 541 MET cc_start: 0.8214 (ppp) cc_final: 0.7757 (ptp) REVERT: A 638 MET cc_start: 0.7425 (pmm) cc_final: 0.6802 (pmm) REVERT: A 652 ILE cc_start: 0.6117 (tp) cc_final: 0.5832 (tt) REVERT: A 668 SER cc_start: 0.9158 (m) cc_final: 0.8892 (p) REVERT: B 103 ASN cc_start: 0.9275 (t0) cc_final: 0.8843 (m110) REVERT: C 28 ILE cc_start: 0.7662 (OUTLIER) cc_final: 0.6929 (mm) REVERT: C 43 ASP cc_start: 0.9119 (t0) cc_final: 0.8893 (t70) outliers start: 50 outliers final: 20 residues processed: 189 average time/residue: 0.2387 time to fit residues: 66.2212 Evaluate side-chains 138 residues out of total 1239 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 115 time to evaluate : 1.331 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 ILE Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 218 TYR Chi-restraints excluded: chain A residue 294 LEU Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 400 VAL Chi-restraints excluded: chain A residue 433 TYR Chi-restraints excluded: chain A residue 476 GLU Chi-restraints excluded: chain A residue 498 LEU Chi-restraints excluded: chain A residue 564 PHE Chi-restraints excluded: chain A residue 606 VAL Chi-restraints excluded: chain A residue 707 LEU Chi-restraints excluded: chain A residue 723 LEU Chi-restraints excluded: chain A residue 889 LYS Chi-restraints excluded: chain A residue 905 ILE Chi-restraints excluded: chain A residue 940 THR Chi-restraints excluded: chain A residue 1031 LEU Chi-restraints excluded: chain A residue 1115 VAL Chi-restraints excluded: chain A residue 1187 PHE Chi-restraints excluded: chain C residue 28 ILE Chi-restraints excluded: chain C residue 75 THR Chi-restraints excluded: chain C residue 79 ILE Chi-restraints excluded: chain C residue 95 TRP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 141 random chunks: chunk 78 optimal weight: 0.9990 chunk 75 optimal weight: 0.9980 chunk 4 optimal weight: 8.9990 chunk 38 optimal weight: 0.9980 chunk 3 optimal weight: 5.9990 chunk 104 optimal weight: 2.9990 chunk 50 optimal weight: 5.9990 chunk 127 optimal weight: 1.9990 chunk 17 optimal weight: 2.9990 chunk 8 optimal weight: 2.9990 chunk 5 optimal weight: 3.9990 overall best weight: 1.5986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 257 GLN A 361 GLN ** A 409 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 494 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 528 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 558 ASN A 801 ASN A 896 ASN A 918 ASN ** A 976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 5 ASN ** B 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 35 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3958 r_free = 0.3958 target = 0.101073 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3307 r_free = 0.3307 target = 0.067786 restraints weight = 36879.879| |-----------------------------------------------------------------------------| r_work (start): 0.3263 rms_B_bonded: 4.05 r_work: 0.3111 rms_B_bonded: 4.79 restraints_weight: 0.5000 r_work (final): 0.3111 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8004 moved from start: 0.5206 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 11809 Z= 0.345 Angle : 0.717 11.288 15981 Z= 0.370 Chirality : 0.045 0.194 1720 Planarity : 0.005 0.053 2089 Dihedral : 5.097 59.540 1566 Min Nonbonded Distance : 2.460 Molprobity Statistics. All-atom Clashscore : 11.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.31 % Favored : 96.69 % Rotamer: Outliers : 4.20 % Allowed : 20.42 % Favored : 75.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.10 (0.22), residues: 1418 helix: 1.11 (0.18), residues: 764 sheet: -1.66 (0.64), residues: 58 loop : -1.48 (0.24), residues: 596 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP A 562 HIS 0.011 0.001 HIS A 730 PHE 0.032 0.003 PHE A 832 TYR 0.031 0.002 TYR A 57 ARG 0.015 0.001 ARG A 358 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2836 Ramachandran restraints generated. 1418 Oldfield, 0 Emsley, 1418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2836 Ramachandran restraints generated. 1418 Oldfield, 0 Emsley, 1418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 169 residues out of total 1239 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 117 time to evaluate : 1.265 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 221 TYR cc_start: 0.7302 (t80) cc_final: 0.6997 (t80) REVERT: A 305 GLU cc_start: 0.5653 (OUTLIER) cc_final: 0.5449 (mm-30) REVERT: A 512 MET cc_start: 0.7113 (pmm) cc_final: 0.6316 (pmm) REVERT: A 517 MET cc_start: 0.6063 (pmm) cc_final: 0.4629 (mpp) REVERT: A 559 MET cc_start: 0.7642 (mmm) cc_final: 0.7400 (mmm) REVERT: A 638 MET cc_start: 0.7570 (pmm) cc_final: 0.7032 (pmm) REVERT: A 1127 ARG cc_start: 0.7743 (ttp-110) cc_final: 0.7490 (ttp-110) REVERT: A 1187 PHE cc_start: 0.8021 (OUTLIER) cc_final: 0.7633 (t80) REVERT: A 1191 LEU cc_start: 0.9086 (OUTLIER) cc_final: 0.8722 (mp) outliers start: 52 outliers final: 23 residues processed: 157 average time/residue: 0.2375 time to fit residues: 54.7353 Evaluate side-chains 125 residues out of total 1239 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 99 time to evaluate : 1.235 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 218 TYR Chi-restraints excluded: chain A residue 264 TRP Chi-restraints excluded: chain A residue 277 MET Chi-restraints excluded: chain A residue 305 GLU Chi-restraints excluded: chain A residue 433 TYR Chi-restraints excluded: chain A residue 564 PHE Chi-restraints excluded: chain A residue 606 VAL Chi-restraints excluded: chain A residue 655 SER Chi-restraints excluded: chain A residue 689 ILE Chi-restraints excluded: chain A residue 707 LEU Chi-restraints excluded: chain A residue 783 ASP Chi-restraints excluded: chain A residue 857 GLN Chi-restraints excluded: chain A residue 889 LYS Chi-restraints excluded: chain A residue 905 ILE Chi-restraints excluded: chain A residue 911 PHE Chi-restraints excluded: chain A residue 938 ASN Chi-restraints excluded: chain A residue 1031 LEU Chi-restraints excluded: chain A residue 1115 VAL Chi-restraints excluded: chain A residue 1180 VAL Chi-restraints excluded: chain A residue 1187 PHE Chi-restraints excluded: chain A residue 1191 LEU Chi-restraints excluded: chain B residue 35 HIS Chi-restraints excluded: chain B residue 94 LEU Chi-restraints excluded: chain B residue 109 VAL Chi-restraints excluded: chain C residue 28 ILE Chi-restraints excluded: chain C residue 79 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 141 random chunks: chunk 74 optimal weight: 0.2980 chunk 87 optimal weight: 0.7980 chunk 32 optimal weight: 0.9990 chunk 99 optimal weight: 0.9980 chunk 60 optimal weight: 2.9990 chunk 30 optimal weight: 0.9980 chunk 127 optimal weight: 0.8980 chunk 94 optimal weight: 0.6980 chunk 109 optimal weight: 0.8980 chunk 107 optimal weight: 0.2980 chunk 139 optimal weight: 0.9990 overall best weight: 0.5980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 409 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 528 GLN A 558 ASN A 646 GLN B 14 HIS B 35 HIS C 48 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3977 r_free = 0.3977 target = 0.102201 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3339 r_free = 0.3339 target = 0.069153 restraints weight = 36356.537| |-----------------------------------------------------------------------------| r_work (start): 0.3292 rms_B_bonded: 4.08 r_work: 0.3143 rms_B_bonded: 4.85 restraints_weight: 0.5000 r_work (final): 0.3143 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7969 moved from start: 0.5397 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 11809 Z= 0.183 Angle : 0.618 15.467 15981 Z= 0.313 Chirality : 0.041 0.317 1720 Planarity : 0.003 0.050 2089 Dihedral : 4.858 59.853 1565 Min Nonbonded Distance : 2.506 Molprobity Statistics. All-atom Clashscore : 9.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.68 % Favored : 97.32 % Rotamer: Outliers : 2.91 % Allowed : 20.82 % Favored : 76.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.22 (0.22), residues: 1418 helix: 1.45 (0.19), residues: 764 sheet: -1.74 (0.62), residues: 58 loop : -1.43 (0.24), residues: 596 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 696 HIS 0.010 0.001 HIS B 35 PHE 0.016 0.002 PHE A 614 TYR 0.029 0.001 TYR A 57 ARG 0.003 0.000 ARG C 29 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2836 Ramachandran restraints generated. 1418 Oldfield, 0 Emsley, 1418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2836 Ramachandran restraints generated. 1418 Oldfield, 0 Emsley, 1418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 146 residues out of total 1239 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 110 time to evaluate : 1.428 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 208 TRP cc_start: 0.3241 (OUTLIER) cc_final: 0.2595 (m100) REVERT: A 221 TYR cc_start: 0.7186 (t80) cc_final: 0.6808 (t80) REVERT: A 305 GLU cc_start: 0.5715 (OUTLIER) cc_final: 0.5409 (mm-30) REVERT: A 512 MET cc_start: 0.7129 (pmm) cc_final: 0.6651 (pmm) REVERT: A 517 MET cc_start: 0.6026 (pmm) cc_final: 0.4658 (mpp) REVERT: A 558 ASN cc_start: 0.8180 (m-40) cc_final: 0.7842 (m110) REVERT: A 559 MET cc_start: 0.7694 (mmm) cc_final: 0.7425 (mmm) REVERT: A 638 MET cc_start: 0.7499 (pmm) cc_final: 0.7012 (pmm) REVERT: A 1007 ASP cc_start: 0.7866 (p0) cc_final: 0.7643 (p0) REVERT: A 1127 ARG cc_start: 0.7865 (ttp-110) cc_final: 0.7540 (ttp-110) REVERT: A 1187 PHE cc_start: 0.7804 (OUTLIER) cc_final: 0.7576 (t80) REVERT: C 43 ASP cc_start: 0.9107 (t0) cc_final: 0.8899 (t70) outliers start: 36 outliers final: 18 residues processed: 138 average time/residue: 0.2430 time to fit residues: 49.2720 Evaluate side-chains 124 residues out of total 1239 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 103 time to evaluate : 1.362 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 208 TRP Chi-restraints excluded: chain A residue 218 TYR Chi-restraints excluded: chain A residue 294 LEU Chi-restraints excluded: chain A residue 305 GLU Chi-restraints excluded: chain A residue 433 TYR Chi-restraints excluded: chain A residue 541 MET Chi-restraints excluded: chain A residue 564 PHE Chi-restraints excluded: chain A residue 655 SER Chi-restraints excluded: chain A residue 689 ILE Chi-restraints excluded: chain A residue 707 LEU Chi-restraints excluded: chain A residue 783 ASP Chi-restraints excluded: chain A residue 905 ILE Chi-restraints excluded: chain A residue 911 PHE Chi-restraints excluded: chain A residue 1031 LEU Chi-restraints excluded: chain A residue 1115 VAL Chi-restraints excluded: chain A residue 1187 PHE Chi-restraints excluded: chain B residue 35 HIS Chi-restraints excluded: chain B residue 66 PHE Chi-restraints excluded: chain C residue 28 ILE Chi-restraints excluded: chain C residue 79 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 141 random chunks: chunk 97 optimal weight: 0.4980 chunk 31 optimal weight: 0.7980 chunk 45 optimal weight: 0.6980 chunk 124 optimal weight: 0.8980 chunk 55 optimal weight: 1.9990 chunk 51 optimal weight: 0.9990 chunk 125 optimal weight: 1.9990 chunk 103 optimal weight: 1.9990 chunk 121 optimal weight: 0.6980 chunk 65 optimal weight: 0.8980 chunk 10 optimal weight: 7.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 409 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 633 ASN A1071 HIS B 35 HIS C 5 ASN C 48 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3967 r_free = 0.3967 target = 0.101695 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3327 r_free = 0.3327 target = 0.068646 restraints weight = 36331.959| |-----------------------------------------------------------------------------| r_work (start): 0.3280 rms_B_bonded: 4.07 r_work: 0.3133 rms_B_bonded: 4.80 restraints_weight: 0.5000 r_work (final): 0.3133 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7978 moved from start: 0.5637 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 11809 Z= 0.196 Angle : 0.597 11.075 15981 Z= 0.303 Chirality : 0.041 0.241 1720 Planarity : 0.003 0.048 2089 Dihedral : 4.736 59.604 1564 Min Nonbonded Distance : 2.527 Molprobity Statistics. All-atom Clashscore : 9.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.89 % Favored : 97.11 % Rotamer: Outliers : 2.34 % Allowed : 22.03 % Favored : 75.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.27 (0.22), residues: 1418 helix: 1.51 (0.19), residues: 764 sheet: -1.81 (0.62), residues: 59 loop : -1.42 (0.24), residues: 595 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 862 HIS 0.025 0.001 HIS B 35 PHE 0.015 0.001 PHE A 365 TYR 0.014 0.001 TYR B 16 ARG 0.003 0.000 ARG C 29 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2836 Ramachandran restraints generated. 1418 Oldfield, 0 Emsley, 1418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2836 Ramachandran restraints generated. 1418 Oldfield, 0 Emsley, 1418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 137 residues out of total 1239 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 108 time to evaluate : 1.297 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 208 TRP cc_start: 0.3139 (OUTLIER) cc_final: 0.2587 (m100) REVERT: A 221 TYR cc_start: 0.7163 (t80) cc_final: 0.6798 (t80) REVERT: A 305 GLU cc_start: 0.5942 (OUTLIER) cc_final: 0.5460 (mm-30) REVERT: A 512 MET cc_start: 0.7056 (pmm) cc_final: 0.6532 (pmm) REVERT: A 517 MET cc_start: 0.6043 (pmm) cc_final: 0.4585 (mpp) REVERT: A 558 ASN cc_start: 0.8087 (m-40) cc_final: 0.7821 (m110) REVERT: A 638 MET cc_start: 0.7490 (pmm) cc_final: 0.7058 (pmm) REVERT: A 1007 ASP cc_start: 0.7903 (p0) cc_final: 0.7614 (p0) REVERT: A 1127 ARG cc_start: 0.7915 (ttp-110) cc_final: 0.7601 (ttp-110) REVERT: A 1187 PHE cc_start: 0.7825 (OUTLIER) cc_final: 0.7605 (t80) REVERT: C 43 ASP cc_start: 0.9090 (t0) cc_final: 0.8858 (t70) outliers start: 29 outliers final: 21 residues processed: 128 average time/residue: 0.2480 time to fit residues: 47.2641 Evaluate side-chains 124 residues out of total 1239 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 100 time to evaluate : 1.435 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 101 HIS Chi-restraints excluded: chain A residue 208 TRP Chi-restraints excluded: chain A residue 218 TYR Chi-restraints excluded: chain A residue 294 LEU Chi-restraints excluded: chain A residue 305 GLU Chi-restraints excluded: chain A residue 365 PHE Chi-restraints excluded: chain A residue 433 TYR Chi-restraints excluded: chain A residue 541 MET Chi-restraints excluded: chain A residue 564 PHE Chi-restraints excluded: chain A residue 655 SER Chi-restraints excluded: chain A residue 689 ILE Chi-restraints excluded: chain A residue 707 LEU Chi-restraints excluded: chain A residue 783 ASP Chi-restraints excluded: chain A residue 857 GLN Chi-restraints excluded: chain A residue 905 ILE Chi-restraints excluded: chain A residue 911 PHE Chi-restraints excluded: chain A residue 940 THR Chi-restraints excluded: chain A residue 1031 LEU Chi-restraints excluded: chain A residue 1115 VAL Chi-restraints excluded: chain A residue 1187 PHE Chi-restraints excluded: chain B residue 66 PHE Chi-restraints excluded: chain C residue 28 ILE Chi-restraints excluded: chain C residue 69 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 141 random chunks: chunk 119 optimal weight: 0.7980 chunk 62 optimal weight: 5.9990 chunk 90 optimal weight: 1.9990 chunk 8 optimal weight: 0.8980 chunk 86 optimal weight: 2.9990 chunk 79 optimal weight: 2.9990 chunk 19 optimal weight: 3.9990 chunk 39 optimal weight: 5.9990 chunk 20 optimal weight: 8.9990 chunk 53 optimal weight: 2.9990 chunk 122 optimal weight: 0.9980 overall best weight: 1.5384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 409 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 494 GLN B 35 HIS C 48 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3900 r_free = 0.3900 target = 0.097778 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3224 r_free = 0.3224 target = 0.064094 restraints weight = 36952.632| |-----------------------------------------------------------------------------| r_work (start): 0.3178 rms_B_bonded: 4.08 r_work: 0.3025 rms_B_bonded: 4.81 restraints_weight: 0.5000 r_work (final): 0.3025 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8118 moved from start: 0.6310 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.049 11809 Z= 0.336 Angle : 0.698 9.824 15981 Z= 0.360 Chirality : 0.044 0.197 1720 Planarity : 0.004 0.049 2089 Dihedral : 4.976 54.507 1564 Min Nonbonded Distance : 2.503 Molprobity Statistics. All-atom Clashscore : 10.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.16 % Favored : 95.84 % Rotamer: Outliers : 3.55 % Allowed : 21.39 % Favored : 75.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.02 (0.22), residues: 1418 helix: 1.29 (0.19), residues: 764 sheet: -1.63 (0.66), residues: 56 loop : -1.55 (0.23), residues: 598 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP A 862 HIS 0.011 0.001 HIS A 730 PHE 0.021 0.002 PHE A 864 TYR 0.055 0.002 TYR B 50 ARG 0.006 0.001 ARG A 501 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2836 Ramachandran restraints generated. 1418 Oldfield, 0 Emsley, 1418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2836 Ramachandran restraints generated. 1418 Oldfield, 0 Emsley, 1418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 146 residues out of total 1239 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 102 time to evaluate : 1.281 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 208 TRP cc_start: 0.2938 (OUTLIER) cc_final: 0.2303 (m100) REVERT: A 221 TYR cc_start: 0.7357 (t80) cc_final: 0.6951 (t80) REVERT: A 305 GLU cc_start: 0.6359 (OUTLIER) cc_final: 0.5830 (mm-30) REVERT: A 410 MET cc_start: 0.7506 (mpp) cc_final: 0.6239 (tpp) REVERT: A 512 MET cc_start: 0.7269 (pmm) cc_final: 0.6085 (pmm) REVERT: A 517 MET cc_start: 0.6113 (pmm) cc_final: 0.4768 (mpp) REVERT: A 558 ASN cc_start: 0.8037 (m-40) cc_final: 0.7738 (m110) REVERT: A 581 PHE cc_start: 0.7531 (OUTLIER) cc_final: 0.6677 (p90) REVERT: A 1007 ASP cc_start: 0.8254 (p0) cc_final: 0.7978 (p0) REVERT: A 1127 ARG cc_start: 0.7971 (ttp-110) cc_final: 0.7620 (ttp80) REVERT: A 1187 PHE cc_start: 0.8222 (OUTLIER) cc_final: 0.7943 (t80) outliers start: 44 outliers final: 30 residues processed: 139 average time/residue: 0.2441 time to fit residues: 49.5480 Evaluate side-chains 126 residues out of total 1239 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 92 time to evaluate : 1.331 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 208 TRP Chi-restraints excluded: chain A residue 218 TYR Chi-restraints excluded: chain A residue 294 LEU Chi-restraints excluded: chain A residue 305 GLU Chi-restraints excluded: chain A residue 333 GLU Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 365 PHE Chi-restraints excluded: chain A residue 433 TYR Chi-restraints excluded: chain A residue 541 MET Chi-restraints excluded: chain A residue 564 PHE Chi-restraints excluded: chain A residue 581 PHE Chi-restraints excluded: chain A residue 655 SER Chi-restraints excluded: chain A residue 685 THR Chi-restraints excluded: chain A residue 689 ILE Chi-restraints excluded: chain A residue 707 LEU Chi-restraints excluded: chain A residue 713 LYS Chi-restraints excluded: chain A residue 783 ASP Chi-restraints excluded: chain A residue 792 GLU Chi-restraints excluded: chain A residue 857 GLN Chi-restraints excluded: chain A residue 905 ILE Chi-restraints excluded: chain A residue 911 PHE Chi-restraints excluded: chain A residue 938 ASN Chi-restraints excluded: chain A residue 1031 LEU Chi-restraints excluded: chain A residue 1033 GLU Chi-restraints excluded: chain A residue 1115 VAL Chi-restraints excluded: chain A residue 1187 PHE Chi-restraints excluded: chain A residue 1191 LEU Chi-restraints excluded: chain B residue 35 HIS Chi-restraints excluded: chain B residue 66 PHE Chi-restraints excluded: chain C residue 28 ILE Chi-restraints excluded: chain C residue 69 SER Chi-restraints excluded: chain C residue 79 ILE Chi-restraints excluded: chain C residue 80 ARG Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 141 random chunks: chunk 123 optimal weight: 0.9980 chunk 40 optimal weight: 0.7980 chunk 59 optimal weight: 2.9990 chunk 3 optimal weight: 0.6980 chunk 74 optimal weight: 0.6980 chunk 78 optimal weight: 0.2980 chunk 87 optimal weight: 0.6980 chunk 41 optimal weight: 8.9990 chunk 48 optimal weight: 0.5980 chunk 12 optimal weight: 3.9990 chunk 52 optimal weight: 0.6980 overall best weight: 0.5980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 409 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 35 HIS C 5 ASN C 48 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3936 r_free = 0.3936 target = 0.099796 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.3277 r_free = 0.3277 target = 0.066295 restraints weight = 37133.740| |-----------------------------------------------------------------------------| r_work (start): 0.3226 rms_B_bonded: 4.12 r_work: 0.3076 rms_B_bonded: 4.85 restraints_weight: 0.5000 r_work (final): 0.3076 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8011 moved from start: 0.6390 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 11809 Z= 0.177 Angle : 0.606 11.616 15981 Z= 0.308 Chirality : 0.041 0.245 1720 Planarity : 0.003 0.048 2089 Dihedral : 4.796 55.381 1564 Min Nonbonded Distance : 2.532 Molprobity Statistics. All-atom Clashscore : 9.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.89 % Favored : 97.11 % Rotamer: Outliers : 2.50 % Allowed : 23.16 % Favored : 74.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.21 (0.22), residues: 1418 helix: 1.50 (0.19), residues: 765 sheet: -1.65 (0.66), residues: 57 loop : -1.53 (0.23), residues: 596 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 862 HIS 0.028 0.001 HIS B 35 PHE 0.017 0.001 PHE A 941 TYR 0.034 0.001 TYR B 50 ARG 0.007 0.000 ARG A 91 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2836 Ramachandran restraints generated. 1418 Oldfield, 0 Emsley, 1418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2836 Ramachandran restraints generated. 1418 Oldfield, 0 Emsley, 1418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 125 residues out of total 1239 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 94 time to evaluate : 1.277 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 208 TRP cc_start: 0.2946 (OUTLIER) cc_final: 0.2186 (m100) REVERT: A 221 TYR cc_start: 0.7265 (t80) cc_final: 0.6619 (t80) REVERT: A 286 GLN cc_start: 0.5925 (pt0) cc_final: 0.4652 (tt0) REVERT: A 305 GLU cc_start: 0.6492 (OUTLIER) cc_final: 0.5885 (mm-30) REVERT: A 410 MET cc_start: 0.7613 (mpp) cc_final: 0.6268 (tpp) REVERT: A 512 MET cc_start: 0.6987 (pmm) cc_final: 0.6160 (pmm) REVERT: A 517 MET cc_start: 0.6191 (pmm) cc_final: 0.4821 (mpp) REVERT: A 558 ASN cc_start: 0.7868 (m-40) cc_final: 0.7561 (m110) REVERT: A 581 PHE cc_start: 0.7297 (OUTLIER) cc_final: 0.6039 (p90) REVERT: A 638 MET cc_start: 0.7389 (pmm) cc_final: 0.6821 (pmm) REVERT: A 1007 ASP cc_start: 0.8123 (p0) cc_final: 0.7813 (p0) REVERT: A 1127 ARG cc_start: 0.8056 (ttp-110) cc_final: 0.7700 (ttp80) REVERT: C 43 ASP cc_start: 0.8919 (t0) cc_final: 0.8696 (t70) outliers start: 31 outliers final: 23 residues processed: 118 average time/residue: 0.2488 time to fit residues: 43.4422 Evaluate side-chains 115 residues out of total 1239 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 89 time to evaluate : 1.348 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 208 TRP Chi-restraints excluded: chain A residue 218 TYR Chi-restraints excluded: chain A residue 294 LEU Chi-restraints excluded: chain A residue 305 GLU Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 365 PHE Chi-restraints excluded: chain A residue 433 TYR Chi-restraints excluded: chain A residue 470 LEU Chi-restraints excluded: chain A residue 541 MET Chi-restraints excluded: chain A residue 564 PHE Chi-restraints excluded: chain A residue 581 PHE Chi-restraints excluded: chain A residue 655 SER Chi-restraints excluded: chain A residue 707 LEU Chi-restraints excluded: chain A residue 713 LYS Chi-restraints excluded: chain A residue 783 ASP Chi-restraints excluded: chain A residue 792 GLU Chi-restraints excluded: chain A residue 857 GLN Chi-restraints excluded: chain A residue 905 ILE Chi-restraints excluded: chain A residue 911 PHE Chi-restraints excluded: chain A residue 940 THR Chi-restraints excluded: chain A residue 1031 LEU Chi-restraints excluded: chain A residue 1033 GLU Chi-restraints excluded: chain A residue 1180 VAL Chi-restraints excluded: chain B residue 66 PHE Chi-restraints excluded: chain B residue 94 LEU Chi-restraints excluded: chain C residue 28 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 141 random chunks: chunk 31 optimal weight: 0.5980 chunk 29 optimal weight: 6.9990 chunk 112 optimal weight: 9.9990 chunk 57 optimal weight: 0.7980 chunk 75 optimal weight: 0.9990 chunk 125 optimal weight: 0.8980 chunk 8 optimal weight: 0.7980 chunk 51 optimal weight: 0.0670 chunk 34 optimal weight: 2.9990 chunk 24 optimal weight: 2.9990 chunk 45 optimal weight: 0.6980 overall best weight: 0.5918 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 409 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 609 ASN C 48 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3936 r_free = 0.3936 target = 0.099759 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 72)----------------| | r_work = 0.3281 r_free = 0.3281 target = 0.066450 restraints weight = 36745.235| |-----------------------------------------------------------------------------| r_work (start): 0.3234 rms_B_bonded: 4.10 r_work: 0.3083 rms_B_bonded: 4.84 restraints_weight: 0.5000 r_work (final): 0.3083 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8015 moved from start: 0.6528 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 11809 Z= 0.178 Angle : 0.594 11.736 15981 Z= 0.301 Chirality : 0.042 0.370 1720 Planarity : 0.003 0.049 2089 Dihedral : 4.394 51.652 1562 Min Nonbonded Distance : 2.557 Molprobity Statistics. All-atom Clashscore : 9.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.31 % Favored : 96.69 % Rotamer: Outliers : 2.66 % Allowed : 23.08 % Favored : 74.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.29 (0.22), residues: 1418 helix: 1.58 (0.19), residues: 764 sheet: -1.51 (0.66), residues: 57 loop : -1.53 (0.23), residues: 597 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 862 HIS 0.004 0.001 HIS A 730 PHE 0.015 0.001 PHE A 941 TYR 0.036 0.001 TYR B 50 ARG 0.020 0.001 ARG A 91 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2836 Ramachandran restraints generated. 1418 Oldfield, 0 Emsley, 1418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2836 Ramachandran restraints generated. 1418 Oldfield, 0 Emsley, 1418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 129 residues out of total 1239 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 96 time to evaluate : 1.229 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 286 GLN cc_start: 0.5999 (pt0) cc_final: 0.4670 (tt0) REVERT: A 305 GLU cc_start: 0.6559 (OUTLIER) cc_final: 0.5919 (mm-30) REVERT: A 410 MET cc_start: 0.7663 (mpp) cc_final: 0.6402 (tpp) REVERT: A 512 MET cc_start: 0.7052 (pmm) cc_final: 0.6257 (pmm) REVERT: A 517 MET cc_start: 0.6202 (pmm) cc_final: 0.4826 (mpp) REVERT: A 558 ASN cc_start: 0.7904 (m-40) cc_final: 0.7608 (m110) REVERT: A 581 PHE cc_start: 0.7178 (OUTLIER) cc_final: 0.6560 (p90) REVERT: A 584 MET cc_start: 0.9244 (tpp) cc_final: 0.8905 (tpp) REVERT: A 638 MET cc_start: 0.7352 (pmm) cc_final: 0.6666 (pmm) REVERT: A 1007 ASP cc_start: 0.8126 (p0) cc_final: 0.7806 (p0) REVERT: A 1127 ARG cc_start: 0.8085 (ttp-110) cc_final: 0.7749 (ttp80) REVERT: B 57 MET cc_start: 0.9048 (tpp) cc_final: 0.8392 (tpp) REVERT: C 43 ASP cc_start: 0.9002 (t0) cc_final: 0.8748 (t70) outliers start: 33 outliers final: 21 residues processed: 121 average time/residue: 0.2208 time to fit residues: 40.7775 Evaluate side-chains 116 residues out of total 1239 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 93 time to evaluate : 1.419 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 162 GLN Chi-restraints excluded: chain A residue 218 TYR Chi-restraints excluded: chain A residue 294 LEU Chi-restraints excluded: chain A residue 305 GLU Chi-restraints excluded: chain A residue 365 PHE Chi-restraints excluded: chain A residue 433 TYR Chi-restraints excluded: chain A residue 470 LEU Chi-restraints excluded: chain A residue 541 MET Chi-restraints excluded: chain A residue 564 PHE Chi-restraints excluded: chain A residue 581 PHE Chi-restraints excluded: chain A residue 655 SER Chi-restraints excluded: chain A residue 685 THR Chi-restraints excluded: chain A residue 707 LEU Chi-restraints excluded: chain A residue 783 ASP Chi-restraints excluded: chain A residue 792 GLU Chi-restraints excluded: chain A residue 857 GLN Chi-restraints excluded: chain A residue 905 ILE Chi-restraints excluded: chain A residue 911 PHE Chi-restraints excluded: chain A residue 940 THR Chi-restraints excluded: chain A residue 1031 LEU Chi-restraints excluded: chain A residue 1115 VAL Chi-restraints excluded: chain B residue 66 PHE Chi-restraints excluded: chain C residue 28 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 141 random chunks: chunk 100 optimal weight: 0.9990 chunk 99 optimal weight: 0.6980 chunk 62 optimal weight: 1.9990 chunk 116 optimal weight: 1.9990 chunk 94 optimal weight: 0.8980 chunk 9 optimal weight: 0.9980 chunk 113 optimal weight: 0.6980 chunk 133 optimal weight: 0.8980 chunk 95 optimal weight: 0.5980 chunk 33 optimal weight: 6.9990 chunk 56 optimal weight: 0.9990 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 409 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 5 ASN C 5 ASN C 48 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3930 r_free = 0.3930 target = 0.099367 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3268 r_free = 0.3268 target = 0.065846 restraints weight = 36982.214| |-----------------------------------------------------------------------------| r_work (start): 0.3221 rms_B_bonded: 4.13 r_work: 0.3070 rms_B_bonded: 4.87 restraints_weight: 0.5000 r_work (final): 0.3070 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8048 moved from start: 0.6690 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 11809 Z= 0.199 Angle : 0.609 12.320 15981 Z= 0.309 Chirality : 0.042 0.347 1720 Planarity : 0.004 0.048 2089 Dihedral : 4.398 47.780 1562 Min Nonbonded Distance : 2.557 Molprobity Statistics. All-atom Clashscore : 9.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.39 % Favored : 96.61 % Rotamer: Outliers : 2.34 % Allowed : 23.33 % Favored : 74.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.27 (0.22), residues: 1418 helix: 1.54 (0.19), residues: 766 sheet: -1.44 (0.66), residues: 57 loop : -1.53 (0.23), residues: 595 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP A 208 HIS 0.005 0.001 HIS A 730 PHE 0.015 0.002 PHE A 941 TYR 0.039 0.001 TYR A 221 ARG 0.009 0.000 ARG A 91 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2836 Ramachandran restraints generated. 1418 Oldfield, 0 Emsley, 1418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2836 Ramachandran restraints generated. 1418 Oldfield, 0 Emsley, 1418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 121 residues out of total 1239 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 92 time to evaluate : 1.352 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 97 TYR cc_start: 0.6984 (t80) cc_final: 0.6651 (t80) REVERT: A 286 GLN cc_start: 0.6032 (pt0) cc_final: 0.4691 (tt0) REVERT: A 305 GLU cc_start: 0.6625 (OUTLIER) cc_final: 0.6008 (mm-30) REVERT: A 333 GLU cc_start: 0.5891 (OUTLIER) cc_final: 0.5627 (tm-30) REVERT: A 512 MET cc_start: 0.6987 (pmm) cc_final: 0.6176 (pmm) REVERT: A 517 MET cc_start: 0.6180 (pmm) cc_final: 0.4803 (mpp) REVERT: A 558 ASN cc_start: 0.7888 (m-40) cc_final: 0.7614 (m110) REVERT: A 581 PHE cc_start: 0.7384 (OUTLIER) cc_final: 0.6520 (p90) REVERT: A 584 MET cc_start: 0.9202 (tpp) cc_final: 0.8925 (tpp) REVERT: A 638 MET cc_start: 0.7358 (pmm) cc_final: 0.6648 (pmm) REVERT: A 1007 ASP cc_start: 0.8157 (p0) cc_final: 0.7838 (p0) REVERT: A 1031 LEU cc_start: 0.6944 (OUTLIER) cc_final: 0.6616 (tp) REVERT: A 1127 ARG cc_start: 0.8133 (ttp-110) cc_final: 0.7790 (ttp80) REVERT: B 57 MET cc_start: 0.9068 (tpp) cc_final: 0.8864 (mmm) REVERT: C 43 ASP cc_start: 0.9037 (t0) cc_final: 0.8782 (t70) outliers start: 29 outliers final: 21 residues processed: 116 average time/residue: 0.2207 time to fit residues: 39.0169 Evaluate side-chains 114 residues out of total 1239 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 89 time to evaluate : 1.264 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 162 GLN Chi-restraints excluded: chain A residue 218 TYR Chi-restraints excluded: chain A residue 294 LEU Chi-restraints excluded: chain A residue 305 GLU Chi-restraints excluded: chain A residue 333 GLU Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 365 PHE Chi-restraints excluded: chain A residue 433 TYR Chi-restraints excluded: chain A residue 453 ILE Chi-restraints excluded: chain A residue 470 LEU Chi-restraints excluded: chain A residue 541 MET Chi-restraints excluded: chain A residue 564 PHE Chi-restraints excluded: chain A residue 581 PHE Chi-restraints excluded: chain A residue 685 THR Chi-restraints excluded: chain A residue 707 LEU Chi-restraints excluded: chain A residue 783 ASP Chi-restraints excluded: chain A residue 792 GLU Chi-restraints excluded: chain A residue 857 GLN Chi-restraints excluded: chain A residue 905 ILE Chi-restraints excluded: chain A residue 911 PHE Chi-restraints excluded: chain A residue 940 THR Chi-restraints excluded: chain A residue 1031 LEU Chi-restraints excluded: chain A residue 1115 VAL Chi-restraints excluded: chain B residue 66 PHE Chi-restraints excluded: chain C residue 28 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 141 random chunks: chunk 109 optimal weight: 0.3980 chunk 132 optimal weight: 0.0010 chunk 38 optimal weight: 0.0980 chunk 83 optimal weight: 0.7980 chunk 0 optimal weight: 10.0000 chunk 97 optimal weight: 0.9990 chunk 51 optimal weight: 0.3980 chunk 86 optimal weight: 2.9990 chunk 49 optimal weight: 0.5980 chunk 52 optimal weight: 0.7980 chunk 14 optimal weight: 3.9990 overall best weight: 0.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 409 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 48 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3951 r_free = 0.3951 target = 0.100568 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3307 r_free = 0.3307 target = 0.067441 restraints weight = 36622.466| |-----------------------------------------------------------------------------| r_work (start): 0.3262 rms_B_bonded: 4.11 r_work: 0.3109 rms_B_bonded: 4.88 restraints_weight: 0.5000 r_work (final): 0.3109 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8022 moved from start: 0.6762 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.040 11809 Z= 0.160 Angle : 0.594 11.961 15981 Z= 0.298 Chirality : 0.041 0.347 1720 Planarity : 0.003 0.048 2089 Dihedral : 4.303 45.138 1562 Min Nonbonded Distance : 2.483 Molprobity Statistics. All-atom Clashscore : 9.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.24 % Favored : 96.76 % Rotamer: Outliers : 2.02 % Allowed : 23.97 % Favored : 74.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.39 (0.22), residues: 1418 helix: 1.62 (0.19), residues: 764 sheet: -1.24 (0.67), residues: 57 loop : -1.45 (0.23), residues: 597 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP A 208 HIS 0.003 0.001 HIS C 48 PHE 0.022 0.001 PHE A 174 TYR 0.031 0.001 TYR B 50 ARG 0.009 0.000 ARG A 91 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2836 Ramachandran restraints generated. 1418 Oldfield, 0 Emsley, 1418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2836 Ramachandran restraints generated. 1418 Oldfield, 0 Emsley, 1418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 114 residues out of total 1239 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 89 time to evaluate : 1.270 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.7903 (tmm) cc_final: 0.7619 (tmm) REVERT: A 162 GLN cc_start: 0.6039 (OUTLIER) cc_final: 0.5654 (mp10) REVERT: A 286 GLN cc_start: 0.6034 (pt0) cc_final: 0.4752 (tt0) REVERT: A 305 GLU cc_start: 0.6700 (OUTLIER) cc_final: 0.6075 (mm-30) REVERT: A 512 MET cc_start: 0.7104 (pmm) cc_final: 0.6310 (pmm) REVERT: A 517 MET cc_start: 0.6177 (pmm) cc_final: 0.4836 (mpp) REVERT: A 558 ASN cc_start: 0.7674 (m-40) cc_final: 0.7405 (m110) REVERT: A 581 PHE cc_start: 0.7243 (OUTLIER) cc_final: 0.6605 (p90) REVERT: A 638 MET cc_start: 0.7191 (pmm) cc_final: 0.6492 (ptt) REVERT: A 1007 ASP cc_start: 0.8036 (p0) cc_final: 0.7704 (p0) REVERT: A 1031 LEU cc_start: 0.6884 (OUTLIER) cc_final: 0.6531 (tp) REVERT: A 1127 ARG cc_start: 0.8136 (ttp-110) cc_final: 0.7737 (ttp80) REVERT: B 57 MET cc_start: 0.9045 (tpp) cc_final: 0.8719 (mmm) outliers start: 25 outliers final: 19 residues processed: 107 average time/residue: 0.2256 time to fit residues: 36.6016 Evaluate side-chains 109 residues out of total 1239 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 86 time to evaluate : 1.418 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 98 MET Chi-restraints excluded: chain A residue 162 GLN Chi-restraints excluded: chain A residue 218 TYR Chi-restraints excluded: chain A residue 294 LEU Chi-restraints excluded: chain A residue 305 GLU Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 365 PHE Chi-restraints excluded: chain A residue 433 TYR Chi-restraints excluded: chain A residue 470 LEU Chi-restraints excluded: chain A residue 564 PHE Chi-restraints excluded: chain A residue 581 PHE Chi-restraints excluded: chain A residue 685 THR Chi-restraints excluded: chain A residue 707 LEU Chi-restraints excluded: chain A residue 783 ASP Chi-restraints excluded: chain A residue 792 GLU Chi-restraints excluded: chain A residue 857 GLN Chi-restraints excluded: chain A residue 905 ILE Chi-restraints excluded: chain A residue 911 PHE Chi-restraints excluded: chain A residue 940 THR Chi-restraints excluded: chain A residue 1031 LEU Chi-restraints excluded: chain A residue 1115 VAL Chi-restraints excluded: chain B residue 66 PHE Chi-restraints excluded: chain C residue 28 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 141 random chunks: chunk 77 optimal weight: 2.9990 chunk 135 optimal weight: 0.3980 chunk 96 optimal weight: 0.1980 chunk 63 optimal weight: 0.4980 chunk 122 optimal weight: 0.9980 chunk 49 optimal weight: 0.5980 chunk 15 optimal weight: 1.9990 chunk 136 optimal weight: 0.5980 chunk 95 optimal weight: 1.9990 chunk 42 optimal weight: 0.0020 chunk 11 optimal weight: 6.9990 overall best weight: 0.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 409 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 5 ASN C 48 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3960 r_free = 0.3960 target = 0.100956 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3318 r_free = 0.3318 target = 0.067856 restraints weight = 36674.664| |-----------------------------------------------------------------------------| r_work (start): 0.3257 rms_B_bonded: 4.09 r_work: 0.3106 rms_B_bonded: 4.87 restraints_weight: 0.5000 r_work (final): 0.3106 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7972 moved from start: 0.6883 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 11809 Z= 0.152 Angle : 0.579 11.435 15981 Z= 0.288 Chirality : 0.040 0.333 1720 Planarity : 0.003 0.046 2089 Dihedral : 4.151 39.518 1562 Min Nonbonded Distance : 2.568 Molprobity Statistics. All-atom Clashscore : 9.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.17 % Favored : 96.83 % Rotamer: Outliers : 2.26 % Allowed : 23.73 % Favored : 74.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.49 (0.22), residues: 1418 helix: 1.71 (0.19), residues: 766 sheet: -1.23 (0.58), residues: 75 loop : -1.40 (0.24), residues: 577 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP B 95 HIS 0.004 0.001 HIS C 48 PHE 0.020 0.001 PHE A 174 TYR 0.032 0.001 TYR B 50 ARG 0.008 0.000 ARG A 91 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 7310.96 seconds wall clock time: 131 minutes 48.29 seconds (7908.29 seconds total)