Starting phenix.real_space_refine on Fri Feb 14 14:32:33 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6uz0_20949/02_2025/6uz0_20949.cif Found real_map, /net/cci-nas-00/data/ceres_data/6uz0_20949/02_2025/6uz0_20949.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.24 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/6uz0_20949/02_2025/6uz0_20949.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6uz0_20949/02_2025/6uz0_20949.map" model { file = "/net/cci-nas-00/data/ceres_data/6uz0_20949/02_2025/6uz0_20949.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6uz0_20949/02_2025/6uz0_20949.cif" } resolution = 3.24 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= -0.010 sd= 1.805 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: 6 Type Number sf(0) Gaussians P 5 5.49 5 S 68 5.16 5 C 6383 2.51 5 N 1440 2.21 5 O 1655 1.98 5 F 6 1.80 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 21 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5592/modules/chem_data/mon_lib" Total number of atoms: 9557 Number of models: 1 Model: "" Number of chains: 5 Chain: "A" Number of atoms: 8970 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1138, 8970 Classifications: {'peptide': 1138} Incomplete info: {'truncation_to_alanine': 48} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 30, 'TRANS': 1105} Chain breaks: 5 Unresolved non-hydrogen bonds: 193 Unresolved non-hydrogen angles: 234 Unresolved non-hydrogen dihedrals: 166 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'GLN:plan1': 2, 'HIS:plan': 2, 'TYR:plan': 2, 'ASN:plan1': 2, 'ASP:plan': 3, 'PHE:plan': 2, 'GLU:plan': 8, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 106 Chain: "B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "C" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 492 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 492 Unusual residues: {'6OU': 11, '9Z9': 5, 'K4D': 1, 'NAG': 2} Classifications: {'undetermined': 19} Link IDs: {None: 18} Unresolved non-hydrogen bonds: 302 Unresolved non-hydrogen angles: 344 Unresolved non-hydrogen dihedrals: 329 Unresolved non-hydrogen chiralities: 12 Planarities with less than four sites: {'6OU:plan-1': 9, '6OU:plan-2': 2, '6OU:plan-3': 1} Unresolved non-hydrogen planarities: 31 Time building chain proxies: 6.49, per 1000 atoms: 0.68 Number of scatterers: 9557 At special positions: 0 Unit cell: (136.224, 126.72, 108.768, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 68 16.00 P 5 15.00 F 6 9.00 O 1655 8.00 N 1440 7.00 C 6383 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=3, symmetry=0 Simple disulfide: pdb=" SG CYS A 281 " - pdb=" SG CYS A 336 " distance=2.63 Simple disulfide: pdb=" SG CYS A 327 " - pdb=" SG CYS A 342 " distance=2.02 Simple disulfide: pdb=" SG CYS A 909 " - pdb=" SG CYS A 918 " distance=2.02 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=4, symmetry=0 Links applied BETA1-4 " NAG B 1 " - " NAG B 2 " " NAG C 1 " - " NAG C 2 " " NAG C 2 " - " BMA C 3 " " NAG D 1 " - " NAG D 2 " NAG-ASN " NAG A3003 " - " ASN A 319 " " NAG A3009 " - " ASN A 284 " " NAG B 1 " - " ASN A1382 " " NAG C 1 " - " ASN A 329 " " NAG D 1 " - " ASN A1390 " Number of additional bonds: simple=4, symmetry=0 Coordination: Other bonds: Time building additional restraints: 2.92 Conformation dependent library (CDL) restraints added in 1.3 seconds 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2144 Finding SS restraints... Secondary structure from input PDB file: 57 helices and 1 sheets defined 79.3% alpha, 0.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.95 Creating SS restraints... Processing helix chain 'A' and resid 119 through 131 Processing helix chain 'A' and resid 131 through 150 removed outlier: 4.177A pdb=" N SER A 135 " --> pdb=" O HIS A 131 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N MET A 136 " --> pdb=" O SER A 132 " (cutoff:3.500A) Processing helix chain 'A' and resid 157 through 181 removed outlier: 4.254A pdb=" N VAL A 161 " --> pdb=" O TRP A 157 " (cutoff:3.500A) Processing helix chain 'A' and resid 182 through 192 removed outlier: 3.875A pdb=" N ASP A 192 " --> pdb=" O THR A 188 " (cutoff:3.500A) Processing helix chain 'A' and resid 192 through 211 removed outlier: 3.769A pdb=" N TRP A 196 " --> pdb=" O ASP A 192 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N LEU A 197 " --> pdb=" O PRO A 193 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ASP A 198 " --> pdb=" O TRP A 194 " (cutoff:3.500A) Processing helix chain 'A' and resid 217 through 228 removed outlier: 3.672A pdb=" N ARG A 220 " --> pdb=" O SER A 217 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N THR A 221 " --> pdb=" O ALA A 218 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N ARG A 223 " --> pdb=" O ARG A 220 " (cutoff:3.500A) Processing helix chain 'A' and resid 229 through 234 Processing helix chain 'A' and resid 236 through 251 removed outlier: 3.808A pdb=" N GLN A 246 " --> pdb=" O GLY A 242 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N SER A 247 " --> pdb=" O ALA A 243 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N VAL A 248 " --> pdb=" O LEU A 244 " (cutoff:3.500A) Processing helix chain 'A' and resid 251 through 274 Processing helix chain 'A' and resid 275 through 279 removed outlier: 3.514A pdb=" N HIS A 279 " --> pdb=" O ASN A 276 " (cutoff:3.500A) Processing helix chain 'A' and resid 303 through 310 removed outlier: 3.954A pdb=" N ASN A 310 " --> pdb=" O ASP A 306 " (cutoff:3.500A) Processing helix chain 'A' and resid 358 through 372 removed outlier: 3.832A pdb=" N ALA A 362 " --> pdb=" O SER A 358 " (cutoff:3.500A) Processing helix chain 'A' and resid 374 through 386 removed outlier: 4.084A pdb=" N LEU A 378 " --> pdb=" O CYS A 374 " (cutoff:3.500A) Processing helix chain 'A' and resid 387 through 389 No H-bonds generated for 'chain 'A' and resid 387 through 389' Processing helix chain 'A' and resid 390 through 401 Processing helix chain 'A' and resid 401 through 430 Processing helix chain 'A' and resid 700 through 715 Processing helix chain 'A' and resid 720 through 737 Processing helix chain 'A' and resid 743 through 770 Processing helix chain 'A' and resid 773 through 780 removed outlier: 3.877A pdb=" N TYR A 777 " --> pdb=" O ASP A 773 " (cutoff:3.500A) Processing helix chain 'A' and resid 780 through 798 Processing helix chain 'A' and resid 806 through 822 removed outlier: 4.365A pdb=" N ARG A 809 " --> pdb=" O SER A 806 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N PHE A 811 " --> pdb=" O LEU A 808 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N LEU A 813 " --> pdb=" O SER A 810 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LEU A 819 " --> pdb=" O VAL A 816 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS A 821 " --> pdb=" O LYS A 818 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N SER A 822 " --> pdb=" O LEU A 819 " (cutoff:3.500A) Processing helix chain 'A' and resid 823 through 837 removed outlier: 3.841A pdb=" N VAL A 837 " --> pdb=" O ILE A 833 " (cutoff:3.500A) Processing helix chain 'A' and resid 840 through 869 removed outlier: 6.327A pdb=" N LYS A 864 " --> pdb=" O GLN A 860 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N ASN A 865 " --> pdb=" O LEU A 861 " (cutoff:3.500A) Processing helix chain 'A' and resid 870 through 873 Processing helix chain 'A' and resid 887 through 900 Processing helix chain 'A' and resid 902 through 913 removed outlier: 4.446A pdb=" N ASP A 908 " --> pdb=" O GLU A 904 " (cutoff:3.500A) Processing helix chain 'A' and resid 914 through 944 Processing helix chain 'A' and resid 1191 through 1205 Processing helix chain 'A' and resid 1206 through 1226 Processing helix chain 'A' and resid 1228 through 1232 removed outlier: 3.887A pdb=" N LEU A1231 " --> pdb=" O ASP A1228 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLU A1232 " --> pdb=" O ILE A1229 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1228 through 1232' Processing helix chain 'A' and resid 1234 through 1270 removed outlier: 4.270A pdb=" N VAL A1239 " --> pdb=" O LYS A1235 " (cutoff:3.500A) removed outlier: 7.712A pdb=" N PHE A1265 " --> pdb=" O VAL A1261 " (cutoff:3.500A) removed outlier: 8.625A pdb=" N LYS A1266 " --> pdb=" O ALA A1262 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N LYS A1267 " --> pdb=" O TYR A1263 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N PHE A1269 " --> pdb=" O PHE A1265 " (cutoff:3.500A) Processing helix chain 'A' and resid 1271 through 1293 Processing helix chain 'A' and resid 1304 through 1313 Proline residue: A1312 - end of helix Processing helix chain 'A' and resid 1314 through 1319 removed outlier: 4.141A pdb=" N ARG A1318 " --> pdb=" O ARG A1314 " (cutoff:3.500A) Processing helix chain 'A' and resid 1319 through 1331 removed outlier: 3.534A pdb=" N VAL A1324 " --> pdb=" O GLU A1320 " (cutoff:3.500A) Processing helix chain 'A' and resid 1332 through 1358 Processing helix chain 'A' and resid 1382 through 1390 removed outlier: 3.849A pdb=" N SER A1388 " --> pdb=" O SER A1384 " (cutoff:3.500A) Processing helix chain 'A' and resid 1407 through 1420 Processing helix chain 'A' and resid 1422 through 1431 removed outlier: 4.166A pdb=" N ILE A1426 " --> pdb=" O GLY A1422 " (cutoff:3.500A) Processing helix chain 'A' and resid 1445 through 1447 No H-bonds generated for 'chain 'A' and resid 1445 through 1447' Processing helix chain 'A' and resid 1448 through 1461 removed outlier: 3.770A pdb=" N PHE A1452 " --> pdb=" O MET A1448 " (cutoff:3.500A) Processing helix chain 'A' and resid 1462 through 1483 Processing helix chain 'A' and resid 1490 through 1503 Processing helix chain 'A' and resid 1517 through 1529 removed outlier: 3.683A pdb=" N LYS A1529 " --> pdb=" O ASP A1525 " (cutoff:3.500A) Processing helix chain 'A' and resid 1529 through 1549 removed outlier: 3.939A pdb=" N ASP A1533 " --> pdb=" O LYS A1529 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N VAL A1534 " --> pdb=" O GLN A1530 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL A1549 " --> pdb=" O VAL A1545 " (cutoff:3.500A) Processing helix chain 'A' and resid 1555 through 1582 Processing helix chain 'A' and resid 1586 through 1591 removed outlier: 4.788A pdb=" N ASN A1591 " --> pdb=" O TYR A1587 " (cutoff:3.500A) Processing helix chain 'A' and resid 1591 through 1612 Processing helix chain 'A' and resid 1613 through 1618 removed outlier: 3.865A pdb=" N TYR A1617 " --> pdb=" O ILE A1613 " (cutoff:3.500A) Processing helix chain 'A' and resid 1622 through 1630 removed outlier: 3.658A pdb=" N VAL A1626 " --> pdb=" O THR A1622 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ILE A1627 " --> pdb=" O LEU A1623 " (cutoff:3.500A) Processing helix chain 'A' and resid 1631 through 1636 removed outlier: 4.143A pdb=" N ILE A1635 " --> pdb=" O ARG A1631 " (cutoff:3.500A) Processing helix chain 'A' and resid 1637 through 1640 Processing helix chain 'A' and resid 1643 through 1681 Proline residue: A1657 - end of helix Processing helix chain 'A' and resid 1698 through 1711 removed outlier: 3.574A pdb=" N SER A1702 " --> pdb=" O THR A1698 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N THR A1711 " --> pdb=" O PHE A1707 " (cutoff:3.500A) Processing helix chain 'A' and resid 1714 through 1724 Proline residue: A1721 - end of helix removed outlier: 4.010A pdb=" N ASN A1724 " --> pdb=" O SER A1720 " (cutoff:3.500A) Processing helix chain 'A' and resid 1746 through 1780 Processing sheet with id=AA1, first strand: chain 'A' and resid 280 through 283 removed outlier: 3.884A pdb=" N LYS A 280 " --> pdb=" O LEU A 343 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LEU A 343 " --> pdb=" O LYS A 280 " (cutoff:3.500A) 625 hydrogen bonds defined for protein. 1809 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: 3.28 Time building geometry restraints manager: 3.27 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.14 - 1.27: 1420 1.27 - 1.41: 2563 1.41 - 1.55: 5613 1.55 - 1.68: 67 1.68 - 1.82: 125 Bond restraints: 9788 Sorted by residual: bond pdb=" C06 9Z9 A3010 " pdb=" C07 9Z9 A3010 " ideal model delta sigma weight residual 1.520 1.135 0.385 2.00e-02 2.50e+03 3.70e+02 bond pdb=" C06 9Z9 A3014 " pdb=" C07 9Z9 A3014 " ideal model delta sigma weight residual 1.520 1.138 0.382 2.00e-02 2.50e+03 3.65e+02 bond pdb=" C06 9Z9 A3012 " pdb=" C07 9Z9 A3012 " ideal model delta sigma weight residual 1.520 1.140 0.380 2.00e-02 2.50e+03 3.60e+02 bond pdb=" C06 9Z9 A3011 " pdb=" C07 9Z9 A3011 " ideal model delta sigma weight residual 1.520 1.140 0.380 2.00e-02 2.50e+03 3.60e+02 bond pdb=" C06 9Z9 A3013 " pdb=" C07 9Z9 A3013 " ideal model delta sigma weight residual 1.520 1.145 0.375 2.00e-02 2.50e+03 3.52e+02 ... (remaining 9783 not shown) Histogram of bond angle deviations from ideal: 0.00 - 7.64: 13211 7.64 - 15.27: 60 15.27 - 22.91: 4 22.91 - 30.55: 0 30.55 - 38.18: 1 Bond angle restraints: 13276 Sorted by residual: angle pdb=" N GLN A1368 " pdb=" CA GLN A1368 " pdb=" C GLN A1368 " ideal model delta sigma weight residual 111.28 123.02 -11.74 1.09e+00 8.42e-01 1.16e+02 angle pdb=" N TYR A 308 " pdb=" CA TYR A 308 " pdb=" C TYR A 308 " ideal model delta sigma weight residual 111.07 121.60 -10.53 1.07e+00 8.73e-01 9.68e+01 angle pdb=" N ARG A1318 " pdb=" CA ARG A1318 " pdb=" C ARG A1318 " ideal model delta sigma weight residual 111.36 121.68 -10.32 1.09e+00 8.42e-01 8.97e+01 angle pdb=" N ARG A1364 " pdb=" CA ARG A1364 " pdb=" C ARG A1364 " ideal model delta sigma weight residual 111.36 121.61 -10.25 1.09e+00 8.42e-01 8.85e+01 angle pdb=" C LEU A1373 " pdb=" N PRO A1374 " pdb=" CD PRO A1374 " ideal model delta sigma weight residual 125.00 86.82 38.18 4.10e+00 5.95e-02 8.67e+01 ... (remaining 13271 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.35: 5922 35.35 - 70.70: 235 70.70 - 106.05: 21 106.05 - 141.40: 16 141.40 - 176.75: 5 Dihedral angle restraints: 6199 sinusoidal: 2883 harmonic: 3316 Sorted by residual: dihedral pdb=" C TYR A 308 " pdb=" N TYR A 308 " pdb=" CA TYR A 308 " pdb=" CB TYR A 308 " ideal model delta harmonic sigma weight residual -122.60 -145.41 22.81 0 2.50e+00 1.60e-01 8.32e+01 dihedral pdb=" N TYR A 308 " pdb=" C TYR A 308 " pdb=" CA TYR A 308 " pdb=" CB TYR A 308 " ideal model delta harmonic sigma weight residual 122.80 144.35 -21.55 0 2.50e+00 1.60e-01 7.43e+01 dihedral pdb=" CB CYS A 909 " pdb=" SG CYS A 909 " pdb=" SG CYS A 918 " pdb=" CB CYS A 918 " ideal model delta sinusoidal sigma weight residual 93.00 152.64 -59.64 1 1.00e+01 1.00e-02 4.75e+01 ... (remaining 6196 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.923: 1554 0.923 - 1.846: 5 1.846 - 2.769: 1 2.769 - 3.693: 0 3.693 - 4.616: 1 Chirality restraints: 1561 Sorted by residual: chirality pdb=" C1 BMA C 3 " pdb=" O4 NAG C 2 " pdb=" C2 BMA C 3 " pdb=" O5 BMA C 3 " both_signs ideal model delta sigma weight residual False -2.40 2.22 -4.62 2.00e-02 2.50e+03 5.33e+04 chirality pdb=" C1 NAG B 2 " pdb=" O4 NAG B 1 " pdb=" C2 NAG B 2 " pdb=" O5 NAG B 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.81 0.41 2.00e-02 2.50e+03 4.13e+02 chirality pdb=" C1 NAG C 1 " pdb=" ND2 ASN A 329 " pdb=" C2 NAG C 1 " pdb=" O5 NAG C 1 " both_signs ideal model delta sigma weight residual False -2.40 -0.15 -2.25 2.00e-01 2.50e+01 1.26e+02 ... (remaining 1558 not shown) Planarity restraints: 1566 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2 NAG D 2 " -0.340 2.00e-02 2.50e+03 2.94e-01 1.08e+03 pdb=" C7 NAG D 2 " 0.078 2.00e-02 2.50e+03 pdb=" C8 NAG D 2 " -0.063 2.00e-02 2.50e+03 pdb=" N2 NAG D 2 " 0.519 2.00e-02 2.50e+03 pdb=" O7 NAG D 2 " -0.195 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG A3009 " -0.227 2.00e-02 2.50e+03 1.93e-01 4.66e+02 pdb=" C7 NAG A3009 " 0.047 2.00e-02 2.50e+03 pdb=" C8 NAG A3009 " 0.036 2.00e-02 2.50e+03 pdb=" N2 NAG A3009 " 0.318 2.00e-02 2.50e+03 pdb=" O7 NAG A3009 " -0.174 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG C 1 " 0.195 2.00e-02 2.50e+03 1.62e-01 3.28e+02 pdb=" C7 NAG C 1 " -0.053 2.00e-02 2.50e+03 pdb=" C8 NAG C 1 " 0.141 2.00e-02 2.50e+03 pdb=" N2 NAG C 1 " -0.264 2.00e-02 2.50e+03 pdb=" O7 NAG C 1 " -0.019 2.00e-02 2.50e+03 ... (remaining 1563 not shown) Histogram of nonbonded interaction distances: 0.58 - 1.45: 2 1.45 - 2.31: 31 2.31 - 3.17: 9076 3.17 - 4.04: 23201 4.04 - 4.90: 43299 Warning: very small nonbonded interaction distances. Nonbonded interactions: 75609 Sorted by model distance: nonbonded pdb=" OD1 ASN A 284 " pdb=" C8 NAG A3009 " model vdw 0.584 3.460 nonbonded pdb=" ND2 ASN A1724 " pdb=" SG CYS A1730 " model vdw 1.420 3.480 nonbonded pdb=" O ARG A1364 " pdb=" NE2 GLN A1439 " model vdw 1.461 3.120 nonbonded pdb=" CG ASN A 284 " pdb=" C8 NAG A3009 " model vdw 1.790 3.690 nonbonded pdb=" O ARG A 283 " pdb=" O ASN A 284 " model vdw 1.849 3.040 ... (remaining 75604 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 'D' } 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: 0.690 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: 0.010 Extract box with map and model: 0.360 Check model and map are aligned: 0.060 Set scattering table: 0.080 Process input model: 25.520 Find NCS groups from input model: 0.110 Set up NCS constraints: 0.040 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: 0.000 Load rotamer database and sin/cos tables:2.690 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 29.560 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7406 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 : 0.022 0.385 9788 Z= 1.461 Angle : 1.378 38.184 13276 Z= 0.681 Chirality : 0.179 4.616 1561 Planarity : 0.013 0.294 1561 Dihedral : 20.233 176.748 4046 Min Nonbonded Distance : 0.584 Molprobity Statistics. All-atom Clashscore : 27.88 Ramachandran Plot: Outliers : 0.98 % Allowed : 7.55 % Favored : 91.47 % Rotamer: Outliers : 2.73 % Allowed : 9.75 % Favored : 87.53 % Cbeta Deviations : 0.47 % Peptide Plane: Cis-proline : 3.23 % Cis-general : 0.09 % 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: -2.63 (0.23), residues: 1126 helix: -1.10 (0.17), residues: 794 sheet: None (None), residues: 0 loop : -3.10 (0.30), residues: 332 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP A1423 HIS 0.008 0.002 HIS A 883 PHE 0.020 0.002 PHE A 394 TYR 0.031 0.002 TYR A 379 ARG 0.005 0.001 ARG A 123 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 293 residues out of total 1002 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 267 time to evaluate : 1.071 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 159 LYS cc_start: 0.7521 (mttt) cc_final: 0.7150 (tttt) REVERT: A 196 TRP cc_start: 0.7924 (m-10) cc_final: 0.6902 (m100) REVERT: A 250 LYS cc_start: 0.8226 (mmmm) cc_final: 0.7945 (mmmt) REVERT: A 705 MET cc_start: 0.6063 (mmp) cc_final: 0.5273 (mmp) REVERT: A 754 ASN cc_start: 0.7961 (t0) cc_final: 0.7496 (t0) REVERT: A 777 TYR cc_start: 0.6127 (m-80) cc_final: 0.5619 (m-80) REVERT: A 905 THR cc_start: 0.8066 (t) cc_final: 0.7281 (m) REVERT: A 1218 LEU cc_start: 0.8148 (mm) cc_final: 0.7948 (mp) REVERT: A 1219 LEU cc_start: 0.7781 (mt) cc_final: 0.7496 (tp) REVERT: A 1500 MET cc_start: 0.7025 (ttm) cc_final: 0.6743 (ttp) REVERT: A 1769 TYR cc_start: 0.6516 (OUTLIER) cc_final: 0.6041 (t80) REVERT: A 1777 PHE cc_start: 0.5581 (OUTLIER) cc_final: 0.5327 (t80) outliers start: 26 outliers final: 14 residues processed: 286 average time/residue: 0.2169 time to fit residues: 86.1216 Evaluate side-chains 225 residues out of total 1002 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 209 time to evaluate : 0.989 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 123 ARG Chi-restraints excluded: chain A residue 183 CYS Chi-restraints excluded: chain A residue 284 ASN Chi-restraints excluded: chain A residue 285 PHE Chi-restraints excluded: chain A residue 303 ASN Chi-restraints excluded: chain A residue 424 THR Chi-restraints excluded: chain A residue 1367 ASN Chi-restraints excluded: chain A residue 1376 ASN Chi-restraints excluded: chain A residue 1470 VAL Chi-restraints excluded: chain A residue 1473 ASP Chi-restraints excluded: chain A residue 1487 ILE Chi-restraints excluded: chain A residue 1729 TYR Chi-restraints excluded: chain A residue 1769 TYR Chi-restraints excluded: chain A residue 1772 ILE Chi-restraints excluded: chain A residue 1774 LEU Chi-restraints excluded: chain A residue 1777 PHE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 95 optimal weight: 6.9990 chunk 85 optimal weight: 5.9990 chunk 47 optimal weight: 10.0000 chunk 29 optimal weight: 4.9990 chunk 57 optimal weight: 5.9990 chunk 45 optimal weight: 2.9990 chunk 88 optimal weight: 6.9990 chunk 34 optimal weight: 5.9990 chunk 53 optimal weight: 3.9990 chunk 65 optimal weight: 20.0000 chunk 102 optimal weight: 0.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 145 ASN A 151 GLN A 303 ASN A 407 ASN A 420 GLN A 421 ASN A 865 ASN ** A1206 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1368 GLN ** A1439 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1445 ASN A1493 GLN A1543 ASN A1701 ASN ** A1724 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1733 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4302 r_free = 0.4302 target = 0.201388 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3958 r_free = 0.3958 target = 0.164407 restraints weight = 11254.782| |-----------------------------------------------------------------------------| r_work (start): 0.3910 rms_B_bonded: 1.80 r_work: 0.3754 rms_B_bonded: 2.62 restraints_weight: 0.5000 r_work: 0.3638 rms_B_bonded: 4.30 restraints_weight: 0.2500 r_work (final): 0.3638 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7563 moved from start: 0.1814 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.131 9788 Z= 0.397 Angle : 0.819 12.657 13276 Z= 0.402 Chirality : 0.047 0.328 1561 Planarity : 0.006 0.110 1561 Dihedral : 19.042 178.946 2102 Min Nonbonded Distance : 2.314 Molprobity Statistics. All-atom Clashscore : 13.01 Ramachandran Plot: Outliers : 0.44 % Allowed : 6.84 % Favored : 92.72 % Rotamer: Outliers : 5.35 % Allowed : 15.62 % Favored : 79.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % Cis-general : 0.09 % Twisted Proline : 3.23 % 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: -1.55 (0.24), residues: 1126 helix: -0.32 (0.17), residues: 804 sheet: None (None), residues: 0 loop : -2.66 (0.32), residues: 322 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP A 302 HIS 0.011 0.002 HIS A 279 PHE 0.021 0.002 PHE A1618 TYR 0.026 0.002 TYR A 379 ARG 0.006 0.001 ARG A1305 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 281 residues out of total 1002 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 230 time to evaluate : 0.985 Fit side-chains revert: symmetry clash REVERT: A 123 ARG cc_start: 0.6944 (OUTLIER) cc_final: 0.6481 (ptm-80) REVERT: A 196 TRP cc_start: 0.8074 (m-10) cc_final: 0.6989 (m100) REVERT: A 250 LYS cc_start: 0.8277 (mmmm) cc_final: 0.8071 (mmmt) REVERT: A 356 PHE cc_start: 0.8675 (OUTLIER) cc_final: 0.8160 (m-80) REVERT: A 385 SER cc_start: 0.7984 (OUTLIER) cc_final: 0.7751 (p) REVERT: A 422 GLN cc_start: 0.8268 (tt0) cc_final: 0.7937 (tm-30) REVERT: A 733 LEU cc_start: 0.8650 (mp) cc_final: 0.8428 (mp) REVERT: A 777 TYR cc_start: 0.6165 (m-80) cc_final: 0.5314 (m-80) REVERT: A 817 PHE cc_start: 0.6859 (m-80) cc_final: 0.6463 (m-80) REVERT: A 905 THR cc_start: 0.8222 (t) cc_final: 0.7289 (m) REVERT: A 1218 LEU cc_start: 0.8051 (mm) cc_final: 0.7842 (mp) REVERT: A 1219 LEU cc_start: 0.7701 (mt) cc_final: 0.7402 (tp) REVERT: A 1367 ASN cc_start: 0.6166 (OUTLIER) cc_final: 0.5909 (t0) REVERT: A 1445 ASN cc_start: 0.8935 (OUTLIER) cc_final: 0.8445 (t0) REVERT: A 1500 MET cc_start: 0.6666 (ttm) cc_final: 0.6284 (ttp) REVERT: A 1729 TYR cc_start: 0.7001 (OUTLIER) cc_final: 0.6742 (m-80) REVERT: A 1777 PHE cc_start: 0.6343 (OUTLIER) cc_final: 0.5507 (t80) outliers start: 51 outliers final: 29 residues processed: 259 average time/residue: 0.1940 time to fit residues: 72.6939 Evaluate side-chains 238 residues out of total 1002 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 202 time to evaluate : 0.954 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 123 ARG Chi-restraints excluded: chain A residue 134 PHE Chi-restraints excluded: chain A residue 157 TRP Chi-restraints excluded: chain A residue 161 VAL Chi-restraints excluded: chain A residue 183 CYS Chi-restraints excluded: chain A residue 237 LEU Chi-restraints excluded: chain A residue 274 MET Chi-restraints excluded: chain A residue 285 PHE Chi-restraints excluded: chain A residue 286 THR Chi-restraints excluded: chain A residue 288 LEU Chi-restraints excluded: chain A residue 303 ASN Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 355 SER Chi-restraints excluded: chain A residue 356 PHE Chi-restraints excluded: chain A residue 358 SER Chi-restraints excluded: chain A residue 385 SER Chi-restraints excluded: chain A residue 785 PHE Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 931 LEU Chi-restraints excluded: chain A residue 1204 VAL Chi-restraints excluded: chain A residue 1214 ILE Chi-restraints excluded: chain A residue 1279 LEU Chi-restraints excluded: chain A residue 1317 SER Chi-restraints excluded: chain A residue 1367 ASN Chi-restraints excluded: chain A residue 1376 ASN Chi-restraints excluded: chain A residue 1379 ILE Chi-restraints excluded: chain A residue 1388 SER Chi-restraints excluded: chain A residue 1400 VAL Chi-restraints excluded: chain A residue 1445 ASN Chi-restraints excluded: chain A residue 1473 ASP Chi-restraints excluded: chain A residue 1487 ILE Chi-restraints excluded: chain A residue 1541 CYS Chi-restraints excluded: chain A residue 1564 LYS Chi-restraints excluded: chain A residue 1729 TYR Chi-restraints excluded: chain A residue 1763 LEU Chi-restraints excluded: chain A residue 1777 PHE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 36 optimal weight: 5.9990 chunk 66 optimal weight: 8.9990 chunk 60 optimal weight: 1.9990 chunk 73 optimal weight: 7.9990 chunk 52 optimal weight: 0.9990 chunk 98 optimal weight: 9.9990 chunk 104 optimal weight: 0.0070 chunk 87 optimal weight: 8.9990 chunk 5 optimal weight: 5.9990 chunk 15 optimal weight: 0.9990 chunk 19 optimal weight: 1.9990 overall best weight: 1.2006 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 930 ASN ** A1439 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1733 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4352 r_free = 0.4352 target = 0.206937 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.4016 r_free = 0.4016 target = 0.169780 restraints weight = 11227.617| |-----------------------------------------------------------------------------| r_work (start): 0.3897 rms_B_bonded: 1.82 r_work: 0.3750 rms_B_bonded: 2.63 restraints_weight: 0.5000 r_work: 0.3633 rms_B_bonded: 4.31 restraints_weight: 0.2500 r_work (final): 0.3633 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7465 moved from start: 0.2350 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.094 9788 Z= 0.234 Angle : 0.711 11.920 13276 Z= 0.349 Chirality : 0.041 0.202 1561 Planarity : 0.005 0.086 1561 Dihedral : 17.724 176.676 2092 Min Nonbonded Distance : 2.342 Molprobity Statistics. All-atom Clashscore : 10.35 Ramachandran Plot: Outliers : 0.27 % Allowed : 5.95 % Favored : 93.78 % Rotamer: Outliers : 5.14 % Allowed : 17.30 % Favored : 77.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % Cis-general : 0.09 % Twisted Proline : 3.23 % Twisted General : 0.09 % 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: -0.97 (0.24), residues: 1126 helix: 0.15 (0.18), residues: 811 sheet: None (None), residues: 0 loop : -2.64 (0.32), residues: 315 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP A1442 HIS 0.008 0.001 HIS A 279 PHE 0.020 0.002 PHE A 785 TYR 0.016 0.002 TYR A 379 ARG 0.002 0.000 ARG A1631 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 279 residues out of total 1002 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 230 time to evaluate : 0.959 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 123 ARG cc_start: 0.7035 (OUTLIER) cc_final: 0.6633 (ptm160) REVERT: A 159 LYS cc_start: 0.7586 (mttt) cc_final: 0.7118 (ttmt) REVERT: A 196 TRP cc_start: 0.7898 (m-10) cc_final: 0.6941 (m100) REVERT: A 250 LYS cc_start: 0.8195 (mmmm) cc_final: 0.7895 (mmtt) REVERT: A 356 PHE cc_start: 0.8569 (OUTLIER) cc_final: 0.8086 (m-80) REVERT: A 422 GLN cc_start: 0.8274 (tt0) cc_final: 0.7942 (tm-30) REVERT: A 713 PHE cc_start: 0.6725 (m-80) cc_final: 0.6486 (t80) REVERT: A 733 LEU cc_start: 0.8658 (mp) cc_final: 0.8399 (mp) REVERT: A 777 TYR cc_start: 0.5934 (m-80) cc_final: 0.5144 (m-80) REVERT: A 905 THR cc_start: 0.8183 (t) cc_final: 0.7278 (m) REVERT: A 1218 LEU cc_start: 0.7987 (mm) cc_final: 0.7759 (mp) REVERT: A 1219 LEU cc_start: 0.7622 (mt) cc_final: 0.7304 (tp) REVERT: A 1227 GLU cc_start: 0.7857 (mt-10) cc_final: 0.7584 (mt-10) REVERT: A 1376 ASN cc_start: 0.3022 (OUTLIER) cc_final: 0.2760 (t0) REVERT: A 1729 TYR cc_start: 0.7088 (OUTLIER) cc_final: 0.6773 (m-80) REVERT: A 1763 LEU cc_start: 0.8199 (OUTLIER) cc_final: 0.7722 (mp) REVERT: A 1777 PHE cc_start: 0.6207 (OUTLIER) cc_final: 0.5401 (t80) outliers start: 49 outliers final: 28 residues processed: 262 average time/residue: 0.1953 time to fit residues: 74.6925 Evaluate side-chains 238 residues out of total 1002 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 204 time to evaluate : 1.045 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 123 ARG Chi-restraints excluded: chain A residue 157 TRP Chi-restraints excluded: chain A residue 161 VAL Chi-restraints excluded: chain A residue 183 CYS Chi-restraints excluded: chain A residue 237 LEU Chi-restraints excluded: chain A residue 285 PHE Chi-restraints excluded: chain A residue 286 THR Chi-restraints excluded: chain A residue 303 ASN Chi-restraints excluded: chain A residue 355 SER Chi-restraints excluded: chain A residue 356 PHE Chi-restraints excluded: chain A residue 358 SER Chi-restraints excluded: chain A residue 716 MET Chi-restraints excluded: chain A residue 725 THR Chi-restraints excluded: chain A residue 734 PHE Chi-restraints excluded: chain A residue 785 PHE Chi-restraints excluded: chain A residue 843 LEU Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 916 SER Chi-restraints excluded: chain A residue 924 LEU Chi-restraints excluded: chain A residue 931 LEU Chi-restraints excluded: chain A residue 1204 VAL Chi-restraints excluded: chain A residue 1313 LEU Chi-restraints excluded: chain A residue 1317 SER Chi-restraints excluded: chain A residue 1358 PHE Chi-restraints excluded: chain A residue 1366 ILE Chi-restraints excluded: chain A residue 1376 ASN Chi-restraints excluded: chain A residue 1388 SER Chi-restraints excluded: chain A residue 1406 ASN Chi-restraints excluded: chain A residue 1473 ASP Chi-restraints excluded: chain A residue 1541 CYS Chi-restraints excluded: chain A residue 1654 MET Chi-restraints excluded: chain A residue 1729 TYR Chi-restraints excluded: chain A residue 1763 LEU Chi-restraints excluded: chain A residue 1777 PHE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 89 optimal weight: 1.9990 chunk 27 optimal weight: 0.9990 chunk 4 optimal weight: 6.9990 chunk 25 optimal weight: 4.9990 chunk 31 optimal weight: 8.9990 chunk 55 optimal weight: 6.9990 chunk 30 optimal weight: 20.0000 chunk 26 optimal weight: 5.9990 chunk 109 optimal weight: 20.0000 chunk 73 optimal weight: 20.0000 chunk 57 optimal weight: 4.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 731 ASN ** A1439 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1724 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4310 r_free = 0.4310 target = 0.202283 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3963 r_free = 0.3963 target = 0.164686 restraints weight = 11225.745| |-----------------------------------------------------------------------------| r_work (start): 0.3890 rms_B_bonded: 1.83 r_work: 0.3731 rms_B_bonded: 2.74 restraints_weight: 0.5000 r_work: 0.3613 rms_B_bonded: 4.47 restraints_weight: 0.2500 r_work (final): 0.3613 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7589 moved from start: 0.2557 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.101 9788 Z= 0.372 Angle : 0.759 12.519 13276 Z= 0.375 Chirality : 0.045 0.221 1561 Planarity : 0.005 0.071 1561 Dihedral : 17.013 179.205 2088 Min Nonbonded Distance : 2.333 Molprobity Statistics. All-atom Clashscore : 11.13 Ramachandran Plot: Outliers : 0.27 % Allowed : 7.64 % Favored : 92.10 % Rotamer: Outliers : 6.08 % Allowed : 18.87 % Favored : 75.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % Cis-general : 0.09 % Twisted Proline : 3.23 % Twisted General : 0.09 % 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: -0.94 (0.24), residues: 1126 helix: 0.15 (0.18), residues: 815 sheet: None (None), residues: 0 loop : -2.59 (0.33), residues: 311 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP A1442 HIS 0.009 0.001 HIS A 279 PHE 0.022 0.002 PHE A 394 TYR 0.031 0.002 TYR A 379 ARG 0.003 0.001 ARG A 223 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 270 residues out of total 1002 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 212 time to evaluate : 0.985 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 159 LYS cc_start: 0.7634 (mttt) cc_final: 0.7159 (ttmt) REVERT: A 196 TRP cc_start: 0.7996 (m-10) cc_final: 0.7086 (m100) REVERT: A 250 LYS cc_start: 0.8325 (mmmm) cc_final: 0.8123 (mmtt) REVERT: A 356 PHE cc_start: 0.8712 (OUTLIER) cc_final: 0.8185 (m-80) REVERT: A 366 LEU cc_start: 0.7963 (OUTLIER) cc_final: 0.7571 (mp) REVERT: A 385 SER cc_start: 0.8049 (OUTLIER) cc_final: 0.7799 (p) REVERT: A 417 TYR cc_start: 0.7752 (t80) cc_final: 0.7517 (t80) REVERT: A 422 GLN cc_start: 0.8236 (tt0) cc_final: 0.7894 (tm-30) REVERT: A 733 LEU cc_start: 0.8699 (mp) cc_final: 0.8407 (mp) REVERT: A 777 TYR cc_start: 0.5917 (m-80) cc_final: 0.5197 (m-80) REVERT: A 1218 LEU cc_start: 0.8164 (mm) cc_final: 0.7905 (mp) REVERT: A 1219 LEU cc_start: 0.7737 (mt) cc_final: 0.7415 (tp) REVERT: A 1500 MET cc_start: 0.7207 (ttp) cc_final: 0.6964 (ttp) REVERT: A 1729 TYR cc_start: 0.7146 (OUTLIER) cc_final: 0.6822 (m-80) REVERT: A 1777 PHE cc_start: 0.6170 (OUTLIER) cc_final: 0.5353 (t80) outliers start: 58 outliers final: 41 residues processed: 252 average time/residue: 0.1910 time to fit residues: 69.9233 Evaluate side-chains 243 residues out of total 1002 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 197 time to evaluate : 1.023 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 123 ARG Chi-restraints excluded: chain A residue 134 PHE Chi-restraints excluded: chain A residue 157 TRP Chi-restraints excluded: chain A residue 161 VAL Chi-restraints excluded: chain A residue 183 CYS Chi-restraints excluded: chain A residue 190 LEU Chi-restraints excluded: chain A residue 211 VAL Chi-restraints excluded: chain A residue 237 LEU Chi-restraints excluded: chain A residue 285 PHE Chi-restraints excluded: chain A residue 286 THR Chi-restraints excluded: chain A residue 303 ASN Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 355 SER Chi-restraints excluded: chain A residue 356 PHE Chi-restraints excluded: chain A residue 358 SER Chi-restraints excluded: chain A residue 366 LEU Chi-restraints excluded: chain A residue 385 SER Chi-restraints excluded: chain A residue 395 MET Chi-restraints excluded: chain A residue 716 MET Chi-restraints excluded: chain A residue 725 THR Chi-restraints excluded: chain A residue 734 PHE Chi-restraints excluded: chain A residue 742 MET Chi-restraints excluded: chain A residue 785 PHE Chi-restraints excluded: chain A residue 843 LEU Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 916 SER Chi-restraints excluded: chain A residue 924 LEU Chi-restraints excluded: chain A residue 931 LEU Chi-restraints excluded: chain A residue 1204 VAL Chi-restraints excluded: chain A residue 1301 ILE Chi-restraints excluded: chain A residue 1317 SER Chi-restraints excluded: chain A residue 1333 ILE Chi-restraints excluded: chain A residue 1340 LEU Chi-restraints excluded: chain A residue 1358 PHE Chi-restraints excluded: chain A residue 1366 ILE Chi-restraints excluded: chain A residue 1376 ASN Chi-restraints excluded: chain A residue 1378 THR Chi-restraints excluded: chain A residue 1388 SER Chi-restraints excluded: chain A residue 1473 ASP Chi-restraints excluded: chain A residue 1487 ILE Chi-restraints excluded: chain A residue 1541 CYS Chi-restraints excluded: chain A residue 1654 MET Chi-restraints excluded: chain A residue 1668 LEU Chi-restraints excluded: chain A residue 1729 TYR Chi-restraints excluded: chain A residue 1763 LEU Chi-restraints excluded: chain A residue 1777 PHE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 41 optimal weight: 4.9990 chunk 7 optimal weight: 10.0000 chunk 51 optimal weight: 2.9990 chunk 54 optimal weight: 0.4980 chunk 9 optimal weight: 40.0000 chunk 4 optimal weight: 4.9990 chunk 23 optimal weight: 0.9980 chunk 88 optimal weight: 8.9990 chunk 20 optimal weight: 8.9990 chunk 13 optimal weight: 2.9990 chunk 34 optimal weight: 5.9990 overall best weight: 2.4986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1439 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4333 r_free = 0.4333 target = 0.204935 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3997 r_free = 0.3997 target = 0.167927 restraints weight = 11096.222| |-----------------------------------------------------------------------------| r_work (start): 0.3930 rms_B_bonded: 1.80 r_work: 0.3769 rms_B_bonded: 2.74 restraints_weight: 0.5000 r_work: 0.3651 rms_B_bonded: 4.49 restraints_weight: 0.2500 r_work (final): 0.3651 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7540 moved from start: 0.2815 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.085 9788 Z= 0.270 Angle : 0.698 10.666 13276 Z= 0.343 Chirality : 0.042 0.212 1561 Planarity : 0.004 0.066 1561 Dihedral : 16.224 178.550 2088 Min Nonbonded Distance : 2.371 Molprobity Statistics. All-atom Clashscore : 10.56 Ramachandran Plot: Outliers : 0.27 % Allowed : 6.66 % Favored : 93.07 % Rotamer: Outliers : 5.66 % Allowed : 21.17 % Favored : 73.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % Cis-general : 0.09 % Twisted Proline : 3.23 % Twisted General : 0.09 % 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: -0.69 (0.25), residues: 1126 helix: 0.37 (0.18), residues: 813 sheet: None (None), residues: 0 loop : -2.61 (0.32), residues: 313 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A1442 HIS 0.008 0.001 HIS A 739 PHE 0.020 0.002 PHE A 785 TYR 0.021 0.002 TYR A 379 ARG 0.005 0.000 ARG A 812 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 275 residues out of total 1002 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 221 time to evaluate : 1.275 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 123 ARG cc_start: 0.7055 (OUTLIER) cc_final: 0.6709 (ptm160) REVERT: A 196 TRP cc_start: 0.7964 (m-10) cc_final: 0.7018 (m100) REVERT: A 250 LYS cc_start: 0.8261 (mmmm) cc_final: 0.8051 (mmtt) REVERT: A 356 PHE cc_start: 0.8620 (OUTLIER) cc_final: 0.8168 (m-80) REVERT: A 422 GLN cc_start: 0.8175 (tt0) cc_final: 0.7792 (tm-30) REVERT: A 713 PHE cc_start: 0.6748 (m-80) cc_final: 0.6435 (t80) REVERT: A 734 PHE cc_start: 0.8187 (OUTLIER) cc_final: 0.7982 (m-80) REVERT: A 777 TYR cc_start: 0.5718 (m-80) cc_final: 0.4993 (m-80) REVERT: A 860 GLN cc_start: 0.6946 (OUTLIER) cc_final: 0.6626 (mt0) REVERT: A 905 THR cc_start: 0.8223 (t) cc_final: 0.7354 (m) REVERT: A 1219 LEU cc_start: 0.7662 (mt) cc_final: 0.7351 (tp) REVERT: A 1227 GLU cc_start: 0.7695 (mt-10) cc_final: 0.7149 (mt-10) REVERT: A 1500 MET cc_start: 0.7029 (ttp) cc_final: 0.6666 (ttp) REVERT: A 1637 ARG cc_start: 0.8481 (mmm-85) cc_final: 0.8262 (tpp80) REVERT: A 1729 TYR cc_start: 0.7154 (OUTLIER) cc_final: 0.6823 (m-80) REVERT: A 1767 ASN cc_start: 0.8017 (m-40) cc_final: 0.7350 (m-40) REVERT: A 1777 PHE cc_start: 0.6165 (OUTLIER) cc_final: 0.5213 (t80) outliers start: 54 outliers final: 32 residues processed: 256 average time/residue: 0.1905 time to fit residues: 70.9610 Evaluate side-chains 245 residues out of total 1002 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 207 time to evaluate : 1.067 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 123 ARG Chi-restraints excluded: chain A residue 157 TRP Chi-restraints excluded: chain A residue 161 VAL Chi-restraints excluded: chain A residue 190 LEU Chi-restraints excluded: chain A residue 237 LEU Chi-restraints excluded: chain A residue 285 PHE Chi-restraints excluded: chain A residue 286 THR Chi-restraints excluded: chain A residue 303 ASN Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 355 SER Chi-restraints excluded: chain A residue 356 PHE Chi-restraints excluded: chain A residue 358 SER Chi-restraints excluded: chain A residue 385 SER Chi-restraints excluded: chain A residue 395 MET Chi-restraints excluded: chain A residue 716 MET Chi-restraints excluded: chain A residue 725 THR Chi-restraints excluded: chain A residue 734 PHE Chi-restraints excluded: chain A residue 785 PHE Chi-restraints excluded: chain A residue 843 LEU Chi-restraints excluded: chain A residue 860 GLN Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 916 SER Chi-restraints excluded: chain A residue 1204 VAL Chi-restraints excluded: chain A residue 1313 LEU Chi-restraints excluded: chain A residue 1317 SER Chi-restraints excluded: chain A residue 1333 ILE Chi-restraints excluded: chain A residue 1340 LEU Chi-restraints excluded: chain A residue 1358 PHE Chi-restraints excluded: chain A residue 1376 ASN Chi-restraints excluded: chain A residue 1388 SER Chi-restraints excluded: chain A residue 1406 ASN Chi-restraints excluded: chain A residue 1487 ILE Chi-restraints excluded: chain A residue 1541 CYS Chi-restraints excluded: chain A residue 1602 ILE Chi-restraints excluded: chain A residue 1654 MET Chi-restraints excluded: chain A residue 1729 TYR Chi-restraints excluded: chain A residue 1763 LEU Chi-restraints excluded: chain A residue 1777 PHE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 12 optimal weight: 0.8980 chunk 68 optimal weight: 6.9990 chunk 40 optimal weight: 9.9990 chunk 42 optimal weight: 8.9990 chunk 105 optimal weight: 1.9990 chunk 112 optimal weight: 5.9990 chunk 88 optimal weight: 8.9990 chunk 9 optimal weight: 4.9990 chunk 50 optimal weight: 0.9990 chunk 15 optimal weight: 1.9990 chunk 77 optimal weight: 1.9990 overall best weight: 1.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1439 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1701 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4353 r_free = 0.4353 target = 0.207271 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.4026 r_free = 0.4026 target = 0.170692 restraints weight = 11186.920| |-----------------------------------------------------------------------------| r_work (start): 0.3952 rms_B_bonded: 1.84 r_work: 0.3796 rms_B_bonded: 2.74 restraints_weight: 0.5000 r_work: 0.3677 rms_B_bonded: 4.51 restraints_weight: 0.2500 r_work (final): 0.3677 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7507 moved from start: 0.3005 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.073 9788 Z= 0.220 Angle : 0.674 10.446 13276 Z= 0.332 Chirality : 0.041 0.202 1561 Planarity : 0.004 0.060 1561 Dihedral : 15.512 177.002 2085 Min Nonbonded Distance : 2.424 Molprobity Statistics. All-atom Clashscore : 9.73 Ramachandran Plot: Outliers : 0.18 % Allowed : 6.57 % Favored : 93.25 % Rotamer: Outliers : 5.24 % Allowed : 22.54 % Favored : 72.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % Cis-general : 0.09 % Twisted Proline : 3.23 % Twisted General : 0.09 % 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: -0.50 (0.25), residues: 1126 helix: 0.52 (0.18), residues: 813 sheet: None (None), residues: 0 loop : -2.58 (0.33), residues: 313 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.001 TRP A1442 HIS 0.005 0.001 HIS A 279 PHE 0.019 0.001 PHE A 785 TYR 0.017 0.002 TYR A 379 ARG 0.005 0.000 ARG A1305 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 267 residues out of total 1002 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 217 time to evaluate : 1.113 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 123 ARG cc_start: 0.7088 (OUTLIER) cc_final: 0.6636 (ptm-80) REVERT: A 133 LEU cc_start: 0.8001 (tt) cc_final: 0.7697 (tt) REVERT: A 196 TRP cc_start: 0.7939 (m-10) cc_final: 0.6985 (m100) REVERT: A 422 GLN cc_start: 0.8187 (tt0) cc_final: 0.7808 (tm-30) REVERT: A 713 PHE cc_start: 0.6765 (m-80) cc_final: 0.6454 (t80) REVERT: A 777 TYR cc_start: 0.5790 (m-80) cc_final: 0.4959 (m-80) REVERT: A 905 THR cc_start: 0.8218 (t) cc_final: 0.7346 (m) REVERT: A 1219 LEU cc_start: 0.7677 (mt) cc_final: 0.7383 (tp) REVERT: A 1227 GLU cc_start: 0.7557 (mt-10) cc_final: 0.7302 (mt-10) REVERT: A 1376 ASN cc_start: 0.2679 (OUTLIER) cc_final: 0.2357 (t0) REVERT: A 1500 MET cc_start: 0.6995 (ttp) cc_final: 0.6543 (ttp) REVERT: A 1729 TYR cc_start: 0.7137 (OUTLIER) cc_final: 0.6819 (m-80) REVERT: A 1763 LEU cc_start: 0.8219 (OUTLIER) cc_final: 0.7720 (mp) REVERT: A 1767 ASN cc_start: 0.7958 (m-40) cc_final: 0.7544 (m-40) REVERT: A 1777 PHE cc_start: 0.6079 (OUTLIER) cc_final: 0.5103 (t80) outliers start: 50 outliers final: 30 residues processed: 248 average time/residue: 0.1987 time to fit residues: 70.7855 Evaluate side-chains 242 residues out of total 1002 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 207 time to evaluate : 1.013 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 123 ARG Chi-restraints excluded: chain A residue 157 TRP Chi-restraints excluded: chain A residue 161 VAL Chi-restraints excluded: chain A residue 190 LEU Chi-restraints excluded: chain A residue 211 VAL Chi-restraints excluded: chain A residue 237 LEU Chi-restraints excluded: chain A residue 285 PHE Chi-restraints excluded: chain A residue 286 THR Chi-restraints excluded: chain A residue 303 ASN Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 355 SER Chi-restraints excluded: chain A residue 358 SER Chi-restraints excluded: chain A residue 395 MET Chi-restraints excluded: chain A residue 716 MET Chi-restraints excluded: chain A residue 725 THR Chi-restraints excluded: chain A residue 742 MET Chi-restraints excluded: chain A residue 785 PHE Chi-restraints excluded: chain A residue 843 LEU Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 916 SER Chi-restraints excluded: chain A residue 1204 VAL Chi-restraints excluded: chain A residue 1313 LEU Chi-restraints excluded: chain A residue 1317 SER Chi-restraints excluded: chain A residue 1333 ILE Chi-restraints excluded: chain A residue 1358 PHE Chi-restraints excluded: chain A residue 1376 ASN Chi-restraints excluded: chain A residue 1388 SER Chi-restraints excluded: chain A residue 1406 ASN Chi-restraints excluded: chain A residue 1487 ILE Chi-restraints excluded: chain A residue 1541 CYS Chi-restraints excluded: chain A residue 1602 ILE Chi-restraints excluded: chain A residue 1654 MET Chi-restraints excluded: chain A residue 1729 TYR Chi-restraints excluded: chain A residue 1763 LEU Chi-restraints excluded: chain A residue 1777 PHE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 6 optimal weight: 4.9990 chunk 92 optimal weight: 6.9990 chunk 83 optimal weight: 3.9990 chunk 20 optimal weight: 7.9990 chunk 36 optimal weight: 6.9990 chunk 21 optimal weight: 10.0000 chunk 24 optimal weight: 3.9990 chunk 106 optimal weight: 2.9990 chunk 60 optimal weight: 7.9990 chunk 35 optimal weight: 4.9990 chunk 68 optimal weight: 0.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 420 GLN A 731 ASN ** A1439 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4315 r_free = 0.4315 target = 0.203129 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3975 r_free = 0.3975 target = 0.165913 restraints weight = 11305.885| |-----------------------------------------------------------------------------| r_work (start): 0.3899 rms_B_bonded: 1.82 r_work: 0.3741 rms_B_bonded: 2.75 restraints_weight: 0.5000 r_work: 0.3624 rms_B_bonded: 4.48 restraints_weight: 0.2500 r_work (final): 0.3624 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7579 moved from start: 0.3078 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.086 9788 Z= 0.336 Angle : 0.727 10.704 13276 Z= 0.357 Chirality : 0.043 0.211 1561 Planarity : 0.004 0.062 1561 Dihedral : 15.300 171.033 2085 Min Nonbonded Distance : 2.345 Molprobity Statistics. All-atom Clashscore : 11.45 Ramachandran Plot: Outliers : 0.27 % Allowed : 7.37 % Favored : 92.36 % Rotamer: Outliers : 5.97 % Allowed : 20.86 % Favored : 73.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % Cis-general : 0.09 % Twisted Proline : 3.23 % Twisted General : 0.09 % 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: -0.60 (0.25), residues: 1126 helix: 0.45 (0.18), residues: 813 sheet: None (None), residues: 0 loop : -2.60 (0.33), residues: 313 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP A1442 HIS 0.006 0.001 HIS A 279 PHE 0.027 0.002 PHE A1753 TYR 0.030 0.002 TYR A 379 ARG 0.005 0.001 ARG A1305 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 266 residues out of total 1002 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 209 time to evaluate : 0.916 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 123 ARG cc_start: 0.6928 (OUTLIER) cc_final: 0.6724 (ptm160) REVERT: A 133 LEU cc_start: 0.8188 (tt) cc_final: 0.7840 (tt) REVERT: A 159 LYS cc_start: 0.7679 (mttt) cc_final: 0.7216 (ttmt) REVERT: A 196 TRP cc_start: 0.7999 (m-10) cc_final: 0.7038 (m100) REVERT: A 197 LEU cc_start: 0.8607 (OUTLIER) cc_final: 0.8337 (tt) REVERT: A 356 PHE cc_start: 0.8659 (OUTLIER) cc_final: 0.8186 (m-80) REVERT: A 417 TYR cc_start: 0.7803 (t80) cc_final: 0.7591 (t80) REVERT: A 422 GLN cc_start: 0.8190 (tt0) cc_final: 0.7778 (tm-30) REVERT: A 905 THR cc_start: 0.8246 (t) cc_final: 0.7366 (m) REVERT: A 1219 LEU cc_start: 0.7711 (mt) cc_final: 0.7487 (tp) REVERT: A 1227 GLU cc_start: 0.7644 (mt-10) cc_final: 0.7381 (mt-10) REVERT: A 1376 ASN cc_start: 0.2800 (OUTLIER) cc_final: 0.2460 (t0) REVERT: A 1597 ASP cc_start: 0.8076 (m-30) cc_final: 0.7871 (m-30) REVERT: A 1729 TYR cc_start: 0.7210 (OUTLIER) cc_final: 0.6873 (m-80) REVERT: A 1767 ASN cc_start: 0.8060 (m-40) cc_final: 0.7636 (m-40) REVERT: A 1777 PHE cc_start: 0.6054 (OUTLIER) cc_final: 0.5074 (t80) outliers start: 57 outliers final: 36 residues processed: 244 average time/residue: 0.1967 time to fit residues: 68.6236 Evaluate side-chains 242 residues out of total 1002 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 200 time to evaluate : 0.880 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 123 ARG Chi-restraints excluded: chain A residue 157 TRP Chi-restraints excluded: chain A residue 161 VAL Chi-restraints excluded: chain A residue 190 LEU Chi-restraints excluded: chain A residue 197 LEU Chi-restraints excluded: chain A residue 211 VAL Chi-restraints excluded: chain A residue 237 LEU Chi-restraints excluded: chain A residue 239 THR Chi-restraints excluded: chain A residue 285 PHE Chi-restraints excluded: chain A residue 286 THR Chi-restraints excluded: chain A residue 303 ASN Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 343 LEU Chi-restraints excluded: chain A residue 355 SER Chi-restraints excluded: chain A residue 356 PHE Chi-restraints excluded: chain A residue 358 SER Chi-restraints excluded: chain A residue 385 SER Chi-restraints excluded: chain A residue 395 MET Chi-restraints excluded: chain A residue 716 MET Chi-restraints excluded: chain A residue 725 THR Chi-restraints excluded: chain A residue 742 MET Chi-restraints excluded: chain A residue 785 PHE Chi-restraints excluded: chain A residue 843 LEU Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 916 SER Chi-restraints excluded: chain A residue 924 LEU Chi-restraints excluded: chain A residue 1204 VAL Chi-restraints excluded: chain A residue 1317 SER Chi-restraints excluded: chain A residue 1333 ILE Chi-restraints excluded: chain A residue 1358 PHE Chi-restraints excluded: chain A residue 1376 ASN Chi-restraints excluded: chain A residue 1400 VAL Chi-restraints excluded: chain A residue 1406 ASN Chi-restraints excluded: chain A residue 1466 LEU Chi-restraints excluded: chain A residue 1487 ILE Chi-restraints excluded: chain A residue 1541 CYS Chi-restraints excluded: chain A residue 1602 ILE Chi-restraints excluded: chain A residue 1654 MET Chi-restraints excluded: chain A residue 1729 TYR Chi-restraints excluded: chain A residue 1744 CYS Chi-restraints excluded: chain A residue 1763 LEU Chi-restraints excluded: chain A residue 1777 PHE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 47 optimal weight: 4.9990 chunk 83 optimal weight: 0.8980 chunk 62 optimal weight: 6.9990 chunk 23 optimal weight: 0.8980 chunk 104 optimal weight: 0.9980 chunk 49 optimal weight: 0.8980 chunk 98 optimal weight: 5.9990 chunk 9 optimal weight: 20.0000 chunk 46 optimal weight: 4.9990 chunk 27 optimal weight: 3.9990 chunk 26 optimal weight: 3.9990 overall best weight: 1.5382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 407 ASN A 754 ASN ** A1439 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4351 r_free = 0.4351 target = 0.206805 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.4019 r_free = 0.4019 target = 0.169965 restraints weight = 11359.110| |-----------------------------------------------------------------------------| r_work (start): 0.3947 rms_B_bonded: 1.87 r_work: 0.3792 rms_B_bonded: 2.76 restraints_weight: 0.5000 r_work: 0.3673 rms_B_bonded: 4.53 restraints_weight: 0.2500 r_work (final): 0.3673 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7518 moved from start: 0.3231 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 9788 Z= 0.207 Angle : 0.678 10.752 13276 Z= 0.328 Chirality : 0.040 0.204 1561 Planarity : 0.004 0.060 1561 Dihedral : 14.808 166.981 2085 Min Nonbonded Distance : 2.405 Molprobity Statistics. All-atom Clashscore : 10.25 Ramachandran Plot: Outliers : 0.18 % Allowed : 6.39 % Favored : 93.43 % Rotamer: Outliers : 4.61 % Allowed : 22.64 % Favored : 72.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % Cis-general : 0.09 % Twisted Proline : 3.23 % Twisted General : 0.09 % 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 (0.25), residues: 1126 helix: 0.59 (0.18), residues: 813 sheet: -2.71 (1.65), residues: 12 loop : -2.43 (0.34), residues: 301 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP A1442 HIS 0.004 0.001 HIS A 279 PHE 0.023 0.002 PHE A1753 TYR 0.017 0.002 TYR A 379 ARG 0.005 0.000 ARG A1305 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 259 residues out of total 1002 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 215 time to evaluate : 0.980 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 123 ARG cc_start: 0.6933 (OUTLIER) cc_final: 0.6653 (ptm-80) REVERT: A 133 LEU cc_start: 0.8105 (tt) cc_final: 0.7779 (tt) REVERT: A 159 LYS cc_start: 0.7647 (mttt) cc_final: 0.7190 (ttmt) REVERT: A 172 GLU cc_start: 0.8059 (mm-30) cc_final: 0.7772 (mm-30) REVERT: A 196 TRP cc_start: 0.7946 (m-10) cc_final: 0.6980 (m100) REVERT: A 356 PHE cc_start: 0.8569 (OUTLIER) cc_final: 0.8033 (m-80) REVERT: A 422 GLN cc_start: 0.8154 (tt0) cc_final: 0.7771 (tm-30) REVERT: A 905 THR cc_start: 0.8240 (t) cc_final: 0.7366 (m) REVERT: A 1219 LEU cc_start: 0.7771 (mt) cc_final: 0.7521 (tp) REVERT: A 1227 GLU cc_start: 0.7607 (mt-10) cc_final: 0.7353 (mt-10) REVERT: A 1376 ASN cc_start: 0.2721 (OUTLIER) cc_final: 0.2437 (t0) REVERT: A 1597 ASP cc_start: 0.8013 (m-30) cc_final: 0.7787 (m-30) REVERT: A 1729 TYR cc_start: 0.7231 (OUTLIER) cc_final: 0.6886 (m-80) REVERT: A 1763 LEU cc_start: 0.8217 (OUTLIER) cc_final: 0.7716 (mp) REVERT: A 1767 ASN cc_start: 0.7987 (m-40) cc_final: 0.7597 (m-40) REVERT: A 1777 PHE cc_start: 0.6031 (OUTLIER) cc_final: 0.5013 (t80) outliers start: 44 outliers final: 33 residues processed: 243 average time/residue: 0.1965 time to fit residues: 68.8766 Evaluate side-chains 246 residues out of total 1002 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 207 time to evaluate : 1.020 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 123 ARG Chi-restraints excluded: chain A residue 157 TRP Chi-restraints excluded: chain A residue 161 VAL Chi-restraints excluded: chain A residue 190 LEU Chi-restraints excluded: chain A residue 211 VAL Chi-restraints excluded: chain A residue 237 LEU Chi-restraints excluded: chain A residue 239 THR Chi-restraints excluded: chain A residue 241 VAL Chi-restraints excluded: chain A residue 285 PHE Chi-restraints excluded: chain A residue 286 THR Chi-restraints excluded: chain A residue 303 ASN Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 355 SER Chi-restraints excluded: chain A residue 356 PHE Chi-restraints excluded: chain A residue 358 SER Chi-restraints excluded: chain A residue 385 SER Chi-restraints excluded: chain A residue 395 MET Chi-restraints excluded: chain A residue 716 MET Chi-restraints excluded: chain A residue 742 MET Chi-restraints excluded: chain A residue 785 PHE Chi-restraints excluded: chain A residue 843 LEU Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 916 SER Chi-restraints excluded: chain A residue 926 MET Chi-restraints excluded: chain A residue 1204 VAL Chi-restraints excluded: chain A residue 1313 LEU Chi-restraints excluded: chain A residue 1317 SER Chi-restraints excluded: chain A residue 1333 ILE Chi-restraints excluded: chain A residue 1358 PHE Chi-restraints excluded: chain A residue 1376 ASN Chi-restraints excluded: chain A residue 1406 ASN Chi-restraints excluded: chain A residue 1487 ILE Chi-restraints excluded: chain A residue 1541 CYS Chi-restraints excluded: chain A residue 1564 LYS Chi-restraints excluded: chain A residue 1602 ILE Chi-restraints excluded: chain A residue 1654 MET Chi-restraints excluded: chain A residue 1729 TYR Chi-restraints excluded: chain A residue 1763 LEU Chi-restraints excluded: chain A residue 1777 PHE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 5 optimal weight: 9.9990 chunk 44 optimal weight: 1.9990 chunk 51 optimal weight: 4.9990 chunk 81 optimal weight: 0.6980 chunk 34 optimal weight: 3.9990 chunk 63 optimal weight: 1.9990 chunk 106 optimal weight: 0.9980 chunk 28 optimal weight: 0.8980 chunk 4 optimal weight: 0.7980 chunk 90 optimal weight: 8.9990 chunk 88 optimal weight: 9.9990 overall best weight: 1.0782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1406 ASN ** A1439 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4372 r_free = 0.4372 target = 0.209273 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.4048 r_free = 0.4048 target = 0.172823 restraints weight = 11205.432| |-----------------------------------------------------------------------------| r_work (start): 0.4010 rms_B_bonded: 1.89 r_work: 0.3857 rms_B_bonded: 2.76 restraints_weight: 0.5000 r_work: 0.3737 rms_B_bonded: 4.53 restraints_weight: 0.2500 r_work (final): 0.3737 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7480 moved from start: 0.3431 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 9788 Z= 0.195 Angle : 0.687 12.974 13276 Z= 0.329 Chirality : 0.040 0.203 1561 Planarity : 0.004 0.058 1561 Dihedral : 14.384 160.898 2085 Min Nonbonded Distance : 2.430 Molprobity Statistics. All-atom Clashscore : 10.04 Ramachandran Plot: Outliers : 0.09 % Allowed : 6.84 % Favored : 93.07 % Rotamer: Outliers : 4.51 % Allowed : 23.27 % Favored : 72.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % Cis-general : 0.09 % Twisted Proline : 3.23 % Twisted General : 0.09 % 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: -0.28 (0.25), residues: 1126 helix: 0.69 (0.18), residues: 813 sheet: -2.60 (1.61), residues: 12 loop : -2.47 (0.35), residues: 301 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP A1442 HIS 0.004 0.001 HIS A 279 PHE 0.024 0.001 PHE A1522 TYR 0.014 0.001 TYR A 379 ARG 0.011 0.001 ARG A1585 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 260 residues out of total 1002 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 217 time to evaluate : 0.985 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 123 ARG cc_start: 0.6920 (OUTLIER) cc_final: 0.6647 (ptm-80) REVERT: A 133 LEU cc_start: 0.8102 (tt) cc_final: 0.7776 (tt) REVERT: A 159 LYS cc_start: 0.7645 (mttt) cc_final: 0.7209 (ttmt) REVERT: A 172 GLU cc_start: 0.7926 (mm-30) cc_final: 0.7693 (mm-30) REVERT: A 196 TRP cc_start: 0.7914 (m-10) cc_final: 0.6947 (m100) REVERT: A 356 PHE cc_start: 0.8484 (OUTLIER) cc_final: 0.7821 (m-80) REVERT: A 417 TYR cc_start: 0.7886 (t80) cc_final: 0.7631 (t80) REVERT: A 422 GLN cc_start: 0.8102 (tt0) cc_final: 0.7667 (tm-30) REVERT: A 905 THR cc_start: 0.8238 (t) cc_final: 0.7352 (m) REVERT: A 1219 LEU cc_start: 0.7769 (mt) cc_final: 0.7522 (tp) REVERT: A 1227 GLU cc_start: 0.7499 (mt-10) cc_final: 0.7138 (tt0) REVERT: A 1372 ASP cc_start: 0.7694 (t0) cc_final: 0.7425 (t0) REVERT: A 1376 ASN cc_start: 0.2675 (OUTLIER) cc_final: 0.2216 (t0) REVERT: A 1597 ASP cc_start: 0.8098 (m-30) cc_final: 0.7861 (m-30) REVERT: A 1729 TYR cc_start: 0.7276 (OUTLIER) cc_final: 0.6939 (m-80) REVERT: A 1763 LEU cc_start: 0.8139 (OUTLIER) cc_final: 0.7912 (mp) REVERT: A 1767 ASN cc_start: 0.7873 (m-40) cc_final: 0.7523 (m-40) REVERT: A 1777 PHE cc_start: 0.5977 (OUTLIER) cc_final: 0.4996 (t80) outliers start: 43 outliers final: 29 residues processed: 243 average time/residue: 0.2078 time to fit residues: 74.0358 Evaluate side-chains 240 residues out of total 1002 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 205 time to evaluate : 1.051 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 123 ARG Chi-restraints excluded: chain A residue 157 TRP Chi-restraints excluded: chain A residue 161 VAL Chi-restraints excluded: chain A residue 211 VAL Chi-restraints excluded: chain A residue 237 LEU Chi-restraints excluded: chain A residue 239 THR Chi-restraints excluded: chain A residue 285 PHE Chi-restraints excluded: chain A residue 286 THR Chi-restraints excluded: chain A residue 303 ASN Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 355 SER Chi-restraints excluded: chain A residue 356 PHE Chi-restraints excluded: chain A residue 358 SER Chi-restraints excluded: chain A residue 395 MET Chi-restraints excluded: chain A residue 733 LEU Chi-restraints excluded: chain A residue 742 MET Chi-restraints excluded: chain A residue 785 PHE Chi-restraints excluded: chain A residue 843 LEU Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 916 SER Chi-restraints excluded: chain A residue 1204 VAL Chi-restraints excluded: chain A residue 1317 SER Chi-restraints excluded: chain A residue 1333 ILE Chi-restraints excluded: chain A residue 1358 PHE Chi-restraints excluded: chain A residue 1376 ASN Chi-restraints excluded: chain A residue 1406 ASN Chi-restraints excluded: chain A residue 1466 LEU Chi-restraints excluded: chain A residue 1487 ILE Chi-restraints excluded: chain A residue 1490 THR Chi-restraints excluded: chain A residue 1541 CYS Chi-restraints excluded: chain A residue 1602 ILE Chi-restraints excluded: chain A residue 1654 MET Chi-restraints excluded: chain A residue 1729 TYR Chi-restraints excluded: chain A residue 1763 LEU Chi-restraints excluded: chain A residue 1777 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 72 optimal weight: 8.9990 chunk 35 optimal weight: 7.9990 chunk 97 optimal weight: 5.9990 chunk 79 optimal weight: 5.9990 chunk 40 optimal weight: 10.0000 chunk 64 optimal weight: 5.9990 chunk 11 optimal weight: 2.9990 chunk 46 optimal weight: 6.9990 chunk 84 optimal weight: 10.0000 chunk 57 optimal weight: 0.9990 chunk 9 optimal weight: 9.9990 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1439 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1701 ASN ** A1724 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4421 r_free = 0.4421 target = 0.205432 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.4078 r_free = 0.4078 target = 0.167102 restraints weight = 11404.513| |-----------------------------------------------------------------------------| r_work (start): 0.4051 rms_B_bonded: 1.88 r_work: 0.3863 rms_B_bonded: 2.99 restraints_weight: 0.5000 r_work: 0.3735 rms_B_bonded: 4.94 restraints_weight: 0.2500 r_work (final): 0.3735 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7646 moved from start: 0.3297 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.095 9788 Z= 0.401 Angle : 0.795 10.654 13276 Z= 0.387 Chirality : 0.045 0.214 1561 Planarity : 0.005 0.059 1561 Dihedral : 14.655 152.051 2085 Min Nonbonded Distance : 2.353 Molprobity Statistics. All-atom Clashscore : 11.81 Ramachandran Plot: Outliers : 0.27 % Allowed : 7.64 % Favored : 92.10 % Rotamer: Outliers : 4.19 % Allowed : 24.42 % Favored : 71.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % Cis-general : 0.09 % Twisted Proline : 3.23 % Twisted General : 0.09 % 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: -0.52 (0.25), residues: 1126 helix: 0.50 (0.18), residues: 806 sheet: -2.54 (1.60), residues: 12 loop : -2.45 (0.34), residues: 308 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP A1423 HIS 0.005 0.001 HIS A 279 PHE 0.024 0.002 PHE A1522 TYR 0.035 0.002 TYR A 379 ARG 0.012 0.001 ARG A1585 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 248 residues out of total 1002 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 208 time to evaluate : 1.001 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 159 LYS cc_start: 0.7725 (mttt) cc_final: 0.7212 (ttmt) REVERT: A 196 TRP cc_start: 0.7984 (m-10) cc_final: 0.7005 (m100) REVERT: A 356 PHE cc_start: 0.8659 (OUTLIER) cc_final: 0.8153 (m-80) REVERT: A 417 TYR cc_start: 0.7822 (t80) cc_final: 0.7601 (t80) REVERT: A 422 GLN cc_start: 0.8109 (tt0) cc_final: 0.7772 (tm-30) REVERT: A 905 THR cc_start: 0.8394 (t) cc_final: 0.7460 (m) REVERT: A 1219 LEU cc_start: 0.7938 (mt) cc_final: 0.7718 (tp) REVERT: A 1227 GLU cc_start: 0.7566 (mt-10) cc_final: 0.7324 (mt-10) REVERT: A 1729 TYR cc_start: 0.7280 (OUTLIER) cc_final: 0.6926 (m-80) REVERT: A 1767 ASN cc_start: 0.8054 (m-40) cc_final: 0.7644 (m-40) REVERT: A 1777 PHE cc_start: 0.6111 (OUTLIER) cc_final: 0.5129 (t80) outliers start: 40 outliers final: 33 residues processed: 232 average time/residue: 0.1933 time to fit residues: 64.6052 Evaluate side-chains 240 residues out of total 1002 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 204 time to evaluate : 0.938 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 157 TRP Chi-restraints excluded: chain A residue 161 VAL Chi-restraints excluded: chain A residue 190 LEU Chi-restraints excluded: chain A residue 211 VAL Chi-restraints excluded: chain A residue 237 LEU Chi-restraints excluded: chain A residue 239 THR Chi-restraints excluded: chain A residue 241 VAL Chi-restraints excluded: chain A residue 285 PHE Chi-restraints excluded: chain A residue 286 THR Chi-restraints excluded: chain A residue 303 ASN Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 355 SER Chi-restraints excluded: chain A residue 356 PHE Chi-restraints excluded: chain A residue 358 SER Chi-restraints excluded: chain A residue 395 MET Chi-restraints excluded: chain A residue 725 THR Chi-restraints excluded: chain A residue 742 MET Chi-restraints excluded: chain A residue 785 PHE Chi-restraints excluded: chain A residue 843 LEU Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 916 SER Chi-restraints excluded: chain A residue 926 MET Chi-restraints excluded: chain A residue 1204 VAL Chi-restraints excluded: chain A residue 1317 SER Chi-restraints excluded: chain A residue 1333 ILE Chi-restraints excluded: chain A residue 1340 LEU Chi-restraints excluded: chain A residue 1358 PHE Chi-restraints excluded: chain A residue 1400 VAL Chi-restraints excluded: chain A residue 1406 ASN Chi-restraints excluded: chain A residue 1466 LEU Chi-restraints excluded: chain A residue 1487 ILE Chi-restraints excluded: chain A residue 1541 CYS Chi-restraints excluded: chain A residue 1654 MET Chi-restraints excluded: chain A residue 1729 TYR Chi-restraints excluded: chain A residue 1763 LEU Chi-restraints excluded: chain A residue 1777 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 45 optimal weight: 1.9990 chunk 43 optimal weight: 10.0000 chunk 28 optimal weight: 6.9990 chunk 101 optimal weight: 0.8980 chunk 33 optimal weight: 10.0000 chunk 105 optimal weight: 2.9990 chunk 40 optimal weight: 5.9990 chunk 31 optimal weight: 6.9990 chunk 18 optimal weight: 8.9990 chunk 77 optimal weight: 1.9990 chunk 71 optimal weight: 2.9990 overall best weight: 2.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1368 GLN A1376 ASN ** A1439 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4453 r_free = 0.4453 target = 0.208872 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.4122 r_free = 0.4122 target = 0.171055 restraints weight = 11412.716| |-----------------------------------------------------------------------------| r_work (start): 0.4089 rms_B_bonded: 1.86 r_work: 0.3911 rms_B_bonded: 2.84 restraints_weight: 0.5000 r_work: 0.3790 rms_B_bonded: 4.64 restraints_weight: 0.2500 r_work (final): 0.3790 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7554 moved from start: 0.3425 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 9788 Z= 0.248 Angle : 0.742 10.850 13276 Z= 0.359 Chirality : 0.042 0.207 1561 Planarity : 0.004 0.062 1561 Dihedral : 14.369 153.524 2079 Min Nonbonded Distance : 2.390 Molprobity Statistics. All-atom Clashscore : 11.45 Ramachandran Plot: Outliers : 0.18 % Allowed : 6.93 % Favored : 92.90 % Rotamer: Outliers : 3.77 % Allowed : 25.26 % Favored : 70.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % Cis-general : 0.09 % Twisted Proline : 3.23 % Twisted General : 0.09 % 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 (0.25), residues: 1126 helix: 0.59 (0.18), residues: 806 sheet: -2.56 (1.61), residues: 12 loop : -2.38 (0.34), residues: 308 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A1275 HIS 0.004 0.001 HIS A 279 PHE 0.026 0.002 PHE A1522 TYR 0.021 0.002 TYR A 379 ARG 0.009 0.001 ARG A1585 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5864.00 seconds wall clock time: 104 minutes 21.81 seconds (6261.81 seconds total)