Starting phenix.real_space_refine on Wed Feb 12 04:32:16 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8s9g_40240/02_2025/8s9g_40240.cif Found real_map, /net/cci-nas-00/data/ceres_data/8s9g_40240/02_2025/8s9g_40240.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8s9g_40240/02_2025/8s9g_40240.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8s9g_40240/02_2025/8s9g_40240.map" model { file = "/net/cci-nas-00/data/ceres_data/8s9g_40240/02_2025/8s9g_40240.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8s9g_40240/02_2025/8s9g_40240.cif" } resolution = 3.0 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= -0.001 sd= 0.133 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 40 5.16 5 C 4529 2.51 5 N 1221 2.21 5 O 1214 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 41 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5592/modules/chem_data/mon_lib" Total number of atoms: 7004 Number of models: 1 Model: "" Number of chains: 7 Chain: "A" Number of atoms: 4027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 574, 4027 Classifications: {'peptide': 574} Incomplete info: {'truncation_to_alanine': 219} Link IDs: {'PCIS': 1, 'PTRANS': 23, 'TRANS': 549} Chain breaks: 1 Unresolved non-hydrogen bonds: 665 Unresolved non-hydrogen angles: 847 Unresolved non-hydrogen dihedrals: 508 Unresolved non-hydrogen chiralities: 70 Planarities with less than four sites: {'GLN:plan1': 16, 'HIS:plan': 5, 'TYR:plan': 2, 'ASN:plan1': 14, 'TRP:plan': 1, 'ASP:plan': 24, 'PHE:plan': 1, 'GLU:plan': 32, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 375 Chain: "E" Number of atoms: 1314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1314 Classifications: {'peptide': 185} Incomplete info: {'truncation_to_alanine': 59} Link IDs: {'PTRANS': 9, 'TRANS': 175} Chain breaks: 2 Unresolved non-hydrogen bonds: 168 Unresolved non-hydrogen angles: 213 Unresolved non-hydrogen dihedrals: 132 Unresolved non-hydrogen chiralities: 16 Planarities with less than four sites: {'TYR:plan': 1, 'ASN:plan1': 8, 'ASP:plan': 6, 'PHE:plan': 3, 'GLU:plan': 4, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 93 Chain: "H" Number of atoms: 837 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 837 Classifications: {'peptide': 124} Incomplete info: {'truncation_to_alanine': 48} Link IDs: {'PTRANS': 3, 'TRANS': 120} Unresolved non-hydrogen bonds: 127 Unresolved non-hydrogen angles: 163 Unresolved non-hydrogen dihedrals: 91 Unresolved non-hydrogen chiralities: 21 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 4, 'ASN:plan1': 1, 'ASP:plan': 4, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 58 Chain: "L" Number of atoms: 696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 696 Classifications: {'peptide': 103} Incomplete info: {'truncation_to_alanine': 34} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 96} Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 92 Unresolved non-hydrogen dihedrals: 54 Unresolved non-hydrogen chiralities: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'ARG:plan': 1, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 30 Chain: "B" Number of atoms: 60 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 60 Unusual residues: {'BMA': 1, 'FUC': 1, 'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "A" Number of atoms: 56 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 56 Unusual residues: {'NAG': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "E" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 4.71, per 1000 atoms: 0.67 Number of scatterers: 7004 At special positions: 0 Unit cell: (81, 98, 119, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 40 16.00 O 1214 8.00 N 1221 7.00 C 4529 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=9, symmetry=0 Simple disulfide: pdb=" SG CYS A 133 " - pdb=" SG CYS A 141 " distance=2.03 Simple disulfide: pdb=" SG CYS A 344 " - pdb=" SG CYS A 361 " distance=2.07 Simple disulfide: pdb=" SG CYS A 530 " - pdb=" SG CYS A 542 " distance=2.02 Simple disulfide: pdb=" SG CYS E 336 " - pdb=" SG CYS E 361 " distance=2.02 Simple disulfide: pdb=" SG CYS E 379 " - pdb=" SG CYS E 432 " distance=2.16 Simple disulfide: pdb=" SG CYS E 391 " - pdb=" SG CYS E 525 " distance=2.06 Simple disulfide: pdb=" SG CYS E 480 " - pdb=" SG CYS E 488 " distance=2.03 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 96 " distance=2.02 Simple disulfide: pdb=" SG CYS L 23 " - pdb=" SG CYS L 89 " distance=2.07 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied ALPHA1-6 " BMA B 3 " - " MAN B 4 " BETA1-4 " NAG B 1 " - " NAG B 2 " " NAG B 2 " - " BMA B 3 " BETA1-6 " NAG B 1 " - " FUC B 5 " ~> Even though FUC is an alpha isomer, a beta linkage is required... NAG-ASN " NAG A 701 " - " ASN A 90 " " NAG A 702 " - " ASN A 53 " " NAG A 703 " - " ASN A 322 " " NAG A 704 " - " ASN A 103 " " NAG B 1 " - " ASN E 343 " " NAG E 601 " - " ASN E 354 " Time building additional restraints: 1.73 Conformation dependent library (CDL) restraints added in 1.0 seconds 1944 Ramachandran restraints generated. 972 Oldfield, 0 Emsley, 972 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1830 Finding SS restraints... Secondary structure from input PDB file: 46 helices and 12 sheets defined 46.9% alpha, 16.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.99 Creating SS restraints... Processing helix chain 'A' and resid 20 through 52 Processing helix chain 'A' and resid 55 through 77 Processing helix chain 'A' and resid 78 through 83 removed outlier: 4.314A pdb=" N GLN A 81 " --> pdb=" O THR A 78 " (cutoff:3.500A) Processing helix chain 'A' and resid 84 through 88 removed outlier: 3.546A pdb=" N GLU A 87 " --> pdb=" O PRO A 84 " (cutoff:3.500A) Processing helix chain 'A' and resid 90 through 99 removed outlier: 3.930A pdb=" N GLN A 96 " --> pdb=" O THR A 92 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ALA A 99 " --> pdb=" O LEU A 95 " (cutoff:3.500A) Processing helix chain 'A' and resid 109 through 129 Processing helix chain 'A' and resid 147 through 154 Processing helix chain 'A' and resid 157 through 172 Processing helix chain 'A' and resid 173 through 175 No H-bonds generated for 'chain 'A' and resid 173 through 175' Processing helix chain 'A' and resid 176 through 194 Processing helix chain 'A' and resid 198 through 205 Processing helix chain 'A' and resid 206 through 208 No H-bonds generated for 'chain 'A' and resid 206 through 208' Processing helix chain 'A' and resid 220 through 249 removed outlier: 4.337A pdb=" N GLU A 224 " --> pdb=" O GLY A 220 " (cutoff:3.500A) Proline residue: A 235 - end of helix Processing helix chain 'A' and resid 265 through 267 No H-bonds generated for 'chain 'A' and resid 265 through 267' Processing helix chain 'A' and resid 275 through 279 Processing helix chain 'A' and resid 293 through 300 Processing helix chain 'A' and resid 303 through 317 Processing helix chain 'A' and resid 324 through 331 Processing helix chain 'A' and resid 365 through 383 removed outlier: 3.743A pdb=" N HIS A 373 " --> pdb=" O PHE A 369 " (cutoff:3.500A) Processing helix chain 'A' and resid 384 through 388 removed outlier: 4.297A pdb=" N ALA A 387 " --> pdb=" O ALA A 384 " (cutoff:3.500A) Processing helix chain 'A' and resid 389 through 393 Processing helix chain 'A' and resid 399 through 413 removed outlier: 3.519A pdb=" N MET A 408 " --> pdb=" O VAL A 404 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N SER A 409 " --> pdb=" O GLY A 405 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU A 410 " --> pdb=" O GLU A 406 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N SER A 411 " --> pdb=" O ILE A 407 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ALA A 412 " --> pdb=" O MET A 408 " (cutoff:3.500A) Processing helix chain 'A' and resid 414 through 421 Processing helix chain 'A' and resid 431 through 447 removed outlier: 3.860A pdb=" N THR A 445 " --> pdb=" O LYS A 441 " (cutoff:3.500A) Processing helix chain 'A' and resid 449 through 465 Processing helix chain 'A' and resid 469 through 471 No H-bonds generated for 'chain 'A' and resid 469 through 471' Processing helix chain 'A' and resid 472 through 484 Processing helix chain 'A' and resid 498 through 502 Processing helix chain 'A' and resid 503 through 508 Processing helix chain 'A' and resid 513 through 533 removed outlier: 4.650A pdb=" N THR A 519 " --> pdb=" O TYR A 515 " (cutoff:3.500A) Processing helix chain 'A' and resid 538 through 542 Processing helix chain 'A' and resid 547 through 559 removed outlier: 3.747A pdb=" N MET A 557 " --> pdb=" O LYS A 553 " (cutoff:3.500A) Processing helix chain 'A' and resid 565 through 575 removed outlier: 3.896A pdb=" N GLU A 571 " --> pdb=" O THR A 567 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N VAL A 573 " --> pdb=" O ALA A 569 " (cutoff:3.500A) Processing helix chain 'A' and resid 581 through 588 Processing helix chain 'A' and resid 588 through 597 removed outlier: 3.797A pdb=" N TRP A 594 " --> pdb=" O PRO A 590 " (cutoff:3.500A) Processing helix chain 'E' and resid 338 through 343 Processing helix chain 'E' and resid 366 through 370 Processing helix chain 'E' and resid 386 through 390 Processing helix chain 'E' and resid 405 through 410 removed outlier: 4.511A pdb=" N SER E 408 " --> pdb=" O ASN E 405 " (cutoff:3.500A) Processing helix chain 'E' and resid 416 through 422 removed outlier: 3.518A pdb=" N TYR E 421 " --> pdb=" O ASN E 417 " (cutoff:3.500A) Processing helix chain 'E' and resid 438 through 443 removed outlier: 3.698A pdb=" N SER E 443 " --> pdb=" O ASN E 439 " (cutoff:3.500A) Processing helix chain 'H' and resid 28 through 32 removed outlier: 3.529A pdb=" N TYR H 32 " --> pdb=" O PHE H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 74 through 76 No H-bonds generated for 'chain 'H' and resid 74 through 76' Processing helix chain 'H' and resid 87 through 91 removed outlier: 3.977A pdb=" N THR H 91 " --> pdb=" O SER H 88 " (cutoff:3.500A) Processing helix chain 'L' and resid 30 through 33 Processing helix chain 'L' and resid 80 through 84 removed outlier: 3.976A pdb=" N PHE L 84 " --> pdb=" O PRO L 81 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 131 through 132 Processing sheet with id=AA2, first strand: chain 'A' and resid 262 through 263 removed outlier: 6.185A pdb=" N LEU A 262 " --> pdb=" O VAL A 488 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA2 Processing sheet with id=AA3, first strand: chain 'A' and resid 347 through 350 Processing sheet with id=AA4, first strand: chain 'E' and resid 354 through 358 Processing sheet with id=AA5, first strand: chain 'E' and resid 452 through 454 Processing sheet with id=AA6, first strand: chain 'E' and resid 473 through 474 Processing sheet with id=AA7, first strand: chain 'H' and resid 3 through 6 Processing sheet with id=AA8, first strand: chain 'H' and resid 10 through 11 removed outlier: 6.819A pdb=" N GLU H 10 " --> pdb=" O THR H 124 " (cutoff:3.500A) removed outlier: 6.863A pdb=" N ILE H 34 " --> pdb=" O TRP H 50 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N TRP H 50 " --> pdb=" O ILE H 34 " (cutoff:3.500A) removed outlier: 6.867A pdb=" N TRP H 36 " --> pdb=" O MET H 48 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'H' and resid 10 through 11 removed outlier: 6.819A pdb=" N GLU H 10 " --> pdb=" O THR H 124 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ASN H 116 " --> pdb=" O ARG H 98 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'L' and resid 4 through 7 removed outlier: 5.586A pdb=" N THR L 70 " --> pdb=" O ALA L 25 " (cutoff:3.500A) removed outlier: 9.815A pdb=" N GLN L 27 " --> pdb=" O SER L 68 " (cutoff:3.500A) removed outlier: 9.718A pdb=" N SER L 68 " --> pdb=" O GLN L 27 " (cutoff:3.500A) removed outlier: 11.549A pdb=" N VAL L 29 " --> pdb=" O SER L 66 " (cutoff:3.500A) removed outlier: 11.994A pdb=" N SER L 66 " --> pdb=" O VAL L 29 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'L' and resid 54 through 55 removed outlier: 6.593A pdb=" N TRP L 36 " --> pdb=" O LEU L 48 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA L 35 " --> pdb=" O GLN L 90 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'L' and resid 54 through 55 removed outlier: 6.593A pdb=" N TRP L 36 " --> pdb=" O LEU L 48 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA L 35 " --> pdb=" O GLN L 90 " (cutoff:3.500A) 377 hydrogen bonds defined for protein. 993 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: 2.48 Time building geometry restraints manager: 1.98 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 1570 1.33 - 1.45: 1801 1.45 - 1.58: 3762 1.58 - 1.70: 4 1.70 - 1.83: 62 Bond restraints: 7199 Sorted by residual: bond pdb=" N PRO A 178 " pdb=" CD PRO A 178 " ideal model delta sigma weight residual 1.473 1.596 -0.123 1.40e-02 5.10e+03 7.76e+01 bond pdb=" CA GLU A 87 " pdb=" C GLU A 87 " ideal model delta sigma weight residual 1.525 1.584 -0.059 1.27e-02 6.20e+03 2.13e+01 bond pdb=" N ARG A 514 " pdb=" CA ARG A 514 " ideal model delta sigma weight residual 1.457 1.496 -0.039 1.35e-02 5.49e+03 8.17e+00 bond pdb=" CG PHE E 374 " pdb=" CD1 PHE E 374 " ideal model delta sigma weight residual 1.384 1.443 -0.059 2.10e-02 2.27e+03 7.81e+00 bond pdb=" CB ILE L 2 " pdb=" CG1 ILE L 2 " ideal model delta sigma weight residual 1.530 1.586 -0.056 2.00e-02 2.50e+03 7.78e+00 ... (remaining 7194 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.05: 9567 3.05 - 6.09: 239 6.09 - 9.14: 54 9.14 - 12.19: 0 12.19 - 15.24: 1 Bond angle restraints: 9861 Sorted by residual: angle pdb=" N LYS E 378 " pdb=" CA LYS E 378 " pdb=" C LYS E 378 " ideal model delta sigma weight residual 107.99 123.23 -15.24 1.77e+00 3.19e-01 7.41e+01 angle pdb=" C GLY A 537 " pdb=" N PRO A 538 " pdb=" CA PRO A 538 " ideal model delta sigma weight residual 119.76 127.62 -7.86 1.03e+00 9.43e-01 5.82e+01 angle pdb=" C ARG E 498 " pdb=" N PRO E 499 " pdb=" CA PRO E 499 " ideal model delta sigma weight residual 119.56 127.19 -7.63 1.02e+00 9.61e-01 5.60e+01 angle pdb=" C GLU A 489 " pdb=" N PRO A 490 " pdb=" CA PRO A 490 " ideal model delta sigma weight residual 119.56 126.93 -7.37 1.01e+00 9.80e-01 5.32e+01 angle pdb=" C ILE L 59 " pdb=" N PRO L 60 " pdb=" CA PRO L 60 " ideal model delta sigma weight residual 119.78 127.18 -7.40 1.03e+00 9.43e-01 5.17e+01 ... (remaining 9856 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 21.51: 4107 21.51 - 43.02: 105 43.02 - 64.53: 21 64.53 - 86.05: 9 86.05 - 107.56: 4 Dihedral angle restraints: 4246 sinusoidal: 1386 harmonic: 2860 Sorted by residual: dihedral pdb=" CB CYS L 23 " pdb=" SG CYS L 23 " pdb=" SG CYS L 89 " pdb=" CB CYS L 89 " ideal model delta sinusoidal sigma weight residual 93.00 60.37 32.63 1 1.00e+01 1.00e-02 1.51e+01 dihedral pdb=" O4 BMA B 3 " pdb=" C4 BMA B 3 " pdb=" C5 BMA B 3 " pdb=" O5 BMA B 3 " ideal model delta sinusoidal sigma weight residual -71.29 -178.85 107.56 1 3.00e+01 1.11e-03 1.39e+01 dihedral pdb=" C3 BMA B 3 " pdb=" C4 BMA B 3 " pdb=" C5 BMA B 3 " pdb=" O5 BMA B 3 " ideal model delta sinusoidal sigma weight residual 47.62 -59.15 106.77 1 3.00e+01 1.11e-03 1.37e+01 ... (remaining 4243 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.097: 912 0.097 - 0.194: 151 0.194 - 0.290: 28 0.290 - 0.387: 4 0.387 - 0.484: 1 Chirality restraints: 1096 Sorted by residual: 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 -2.54 0.14 2.00e-02 2.50e+03 4.68e+01 chirality pdb=" C1 BMA B 3 " pdb=" O4 NAG B 2 " pdb=" C2 BMA B 3 " pdb=" O5 BMA B 3 " both_signs ideal model delta sigma weight residual False -2.40 -2.47 0.07 2.00e-02 2.50e+03 1.30e+01 chirality pdb=" C1 FUC B 5 " pdb=" O6 NAG B 1 " pdb=" C2 FUC B 5 " pdb=" O5 FUC B 5 " both_signs ideal model delta sigma weight residual False -2.40 -2.46 0.06 2.00e-02 2.50e+03 8.57e+00 ... (remaining 1093 not shown) Planarity restraints: 1286 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN A 53 " -0.082 2.00e-02 2.50e+03 1.36e-01 2.32e+02 pdb=" CG ASN A 53 " 0.046 2.00e-02 2.50e+03 pdb=" OD1 ASN A 53 " -0.054 2.00e-02 2.50e+03 pdb=" ND2 ASN A 53 " 0.241 2.00e-02 2.50e+03 pdb=" C1 NAG A 702 " -0.151 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLN L 90 " 0.009 2.00e-02 2.50e+03 1.90e-02 3.63e+00 pdb=" C GLN L 90 " -0.033 2.00e-02 2.50e+03 pdb=" O GLN L 90 " 0.012 2.00e-02 2.50e+03 pdb=" N GLN L 91 " 0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR A 41 " 0.025 2.00e-02 2.50e+03 1.28e-02 3.29e+00 pdb=" CG TYR A 41 " -0.013 2.00e-02 2.50e+03 pdb=" CD1 TYR A 41 " -0.011 2.00e-02 2.50e+03 pdb=" CD2 TYR A 41 " -0.011 2.00e-02 2.50e+03 pdb=" CE1 TYR A 41 " -0.004 2.00e-02 2.50e+03 pdb=" CE2 TYR A 41 " -0.003 2.00e-02 2.50e+03 pdb=" CZ TYR A 41 " 0.003 2.00e-02 2.50e+03 pdb=" OH TYR A 41 " 0.014 2.00e-02 2.50e+03 ... (remaining 1283 not shown) Histogram of nonbonded interaction distances: 2.06 - 2.63: 35 2.63 - 3.20: 6053 3.20 - 3.77: 10622 3.77 - 4.33: 15098 4.33 - 4.90: 24255 Nonbonded interactions: 56063 Sorted by model distance: nonbonded pdb=" OE2 GLU A 208 " pdb=" ND2 ASN A 210 " model vdw 2.064 3.120 nonbonded pdb=" O ASN E 417 " pdb=" ND2 ASN E 417 " model vdw 2.175 3.120 nonbonded pdb=" O VAL A 212 " pdb=" OD1 ASP A 216 " model vdw 2.236 3.040 nonbonded pdb=" NH2 ARG A 177 " pdb=" O LYS A 470 " model vdw 2.331 3.120 nonbonded pdb=" O LYS A 465 " pdb=" N GLU A 467 " model vdw 2.406 3.120 ... (remaining 56058 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 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. 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: 1.020 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: 0.250 Check model and map are aligned: 0.050 Set scattering table: 0.060 Process input model: 20.320 Find NCS groups from input model: 0.060 Set up NCS constraints: 0.030 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:11.320 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 33.120 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5990 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 : 0.010 0.123 7199 Z= 0.654 Angle : 1.292 15.236 9861 Z= 0.899 Chirality : 0.079 0.484 1096 Planarity : 0.005 0.023 1280 Dihedral : 11.614 107.558 2389 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 5.11 Ramachandran Plot: Outliers : 0.21 % Allowed : 2.16 % Favored : 97.63 % Rotamer: Outliers : 1.22 % Allowed : 1.43 % Favored : 97.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.22 (0.26), residues: 972 helix: -0.47 (0.24), residues: 387 sheet: 0.17 (0.39), residues: 153 loop : 0.30 (0.30), residues: 432 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.004 TRP H 117 HIS 0.005 0.001 HIS A 241 PHE 0.019 0.003 PHE A 32 TYR 0.025 0.004 TYR A 41 ARG 0.006 0.001 ARG A 192 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1944 Ramachandran restraints generated. 972 Oldfield, 0 Emsley, 972 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1944 Ramachandran restraints generated. 972 Oldfield, 0 Emsley, 972 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 102 residues out of total 851 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 96 time to evaluate : 0.590 Fit side-chains revert: symmetry clash REVERT: E 453 TYR cc_start: 0.7135 (p90) cc_final: 0.6899 (p90) REVERT: L 55 ARG cc_start: 0.6629 (ttm110) cc_final: 0.6366 (ttp80) outliers start: 6 outliers final: 1 residues processed: 98 average time/residue: 1.0813 time to fit residues: 112.7022 Evaluate side-chains 61 residues out of total 851 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 60 time to evaluate : 0.698 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 354 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 81 optimal weight: 1.9990 chunk 73 optimal weight: 0.0060 chunk 40 optimal weight: 8.9990 chunk 25 optimal weight: 2.9990 chunk 49 optimal weight: 0.6980 chunk 39 optimal weight: 2.9990 chunk 76 optimal weight: 0.9980 chunk 29 optimal weight: 1.9990 chunk 46 optimal weight: 0.4980 chunk 56 optimal weight: 0.9980 chunk 88 optimal weight: 3.9990 overall best weight: 0.6396 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 51 ASN A 417 HIS E 417 ASN E 474 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4359 r_free = 0.4359 target = 0.215979 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.4141 r_free = 0.4141 target = 0.192302 restraints weight = 6707.160| |-----------------------------------------------------------------------------| r_work (start): 0.4142 rms_B_bonded: 1.50 r_work: 0.3957 rms_B_bonded: 3.11 restraints_weight: 0.5000 r_work (final): 0.3957 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6374 moved from start: 0.1961 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 7199 Z= 0.219 Angle : 0.608 8.808 9861 Z= 0.320 Chirality : 0.044 0.222 1096 Planarity : 0.005 0.046 1280 Dihedral : 7.197 68.638 1264 Min Nonbonded Distance : 2.554 Molprobity Statistics. All-atom Clashscore : 4.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.75 % Favored : 98.25 % Rotamer: Outliers : 1.83 % Allowed : 7.94 % Favored : 90.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.72 (0.27), residues: 972 helix: 0.74 (0.26), residues: 382 sheet: 0.39 (0.40), residues: 152 loop : 0.46 (0.31), residues: 438 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP H 117 HIS 0.004 0.001 HIS E 505 PHE 0.017 0.002 PHE A 314 TYR 0.019 0.002 TYR A 385 ARG 0.005 0.001 ARG A 559 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1944 Ramachandran restraints generated. 972 Oldfield, 0 Emsley, 972 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1944 Ramachandran restraints generated. 972 Oldfield, 0 Emsley, 972 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 83 residues out of total 851 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 74 time to evaluate : 0.746 Fit side-chains revert: symmetry clash REVERT: A 53 ASN cc_start: 0.4055 (OUTLIER) cc_final: 0.3671 (m-40) REVERT: A 97 LEU cc_start: 0.7258 (tp) cc_final: 0.6740 (tp) REVERT: H 90 ASP cc_start: 0.5861 (m-30) cc_final: 0.5564 (m-30) REVERT: L 55 ARG cc_start: 0.7339 (ttm110) cc_final: 0.6901 (mtm110) outliers start: 9 outliers final: 3 residues processed: 79 average time/residue: 0.9650 time to fit residues: 82.2434 Evaluate side-chains 66 residues out of total 851 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 62 time to evaluate : 0.711 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 ASN Chi-restraints excluded: chain E residue 354 ASN Chi-restraints excluded: chain E residue 468 ILE Chi-restraints excluded: chain E residue 472 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 83 optimal weight: 1.9990 chunk 7 optimal weight: 0.7980 chunk 45 optimal weight: 0.5980 chunk 31 optimal weight: 0.8980 chunk 81 optimal weight: 2.9990 chunk 37 optimal weight: 1.9990 chunk 11 optimal weight: 0.9980 chunk 66 optimal weight: 0.9980 chunk 17 optimal weight: 1.9990 chunk 88 optimal weight: 6.9990 chunk 70 optimal weight: 0.9990 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 HIS E 474 GLN 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 = 0.211229 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.4096 r_free = 0.4096 target = 0.188289 restraints weight = 6875.094| |-----------------------------------------------------------------------------| r_work (start): 0.4099 rms_B_bonded: 1.77 r_work: 0.3919 rms_B_bonded: 2.82 restraints_weight: 0.5000 r_work: 0.3793 rms_B_bonded: 4.82 restraints_weight: 0.2500 r_work (final): 0.3793 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6549 moved from start: 0.2537 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.095 7199 Z= 0.238 Angle : 0.575 7.972 9861 Z= 0.300 Chirality : 0.043 0.288 1096 Planarity : 0.004 0.037 1280 Dihedral : 5.796 44.448 1264 Min Nonbonded Distance : 2.560 Molprobity Statistics. All-atom Clashscore : 5.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.16 % Favored : 97.84 % Rotamer: Outliers : 2.24 % Allowed : 9.98 % Favored : 87.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.74 (0.27), residues: 972 helix: 0.86 (0.27), residues: 374 sheet: 0.43 (0.41), residues: 150 loop : 0.36 (0.31), residues: 448 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP H 47 HIS 0.005 0.001 HIS A 241 PHE 0.017 0.002 PHE E 429 TYR 0.018 0.002 TYR A 385 ARG 0.003 0.000 ARG A 393 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1944 Ramachandran restraints generated. 972 Oldfield, 0 Emsley, 972 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1944 Ramachandran restraints generated. 972 Oldfield, 0 Emsley, 972 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 84 residues out of total 851 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 73 time to evaluate : 0.735 Fit side-chains revert: symmetry clash REVERT: A 53 ASN cc_start: 0.4295 (OUTLIER) cc_final: 0.3680 (m110) REVERT: A 97 LEU cc_start: 0.7228 (tp) cc_final: 0.6797 (tp) REVERT: A 249 MET cc_start: 0.6002 (mtp) cc_final: 0.5781 (mtp) REVERT: E 508 TYR cc_start: 0.8287 (m-80) cc_final: 0.8058 (m-80) REVERT: H 38 ARG cc_start: 0.6929 (OUTLIER) cc_final: 0.6342 (ttp-170) REVERT: H 90 ASP cc_start: 0.5712 (m-30) cc_final: 0.5409 (m-30) REVERT: L 55 ARG cc_start: 0.7567 (ttm110) cc_final: 0.7074 (mtm110) outliers start: 11 outliers final: 4 residues processed: 81 average time/residue: 0.9686 time to fit residues: 84.2054 Evaluate side-chains 70 residues out of total 851 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 64 time to evaluate : 0.725 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 ASN Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 183 TYR Chi-restraints excluded: chain E residue 354 ASN Chi-restraints excluded: chain E residue 468 ILE Chi-restraints excluded: chain H residue 38 ARG Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 5 optimal weight: 0.9990 chunk 36 optimal weight: 0.7980 chunk 75 optimal weight: 8.9990 chunk 6 optimal weight: 0.6980 chunk 80 optimal weight: 0.0070 chunk 32 optimal weight: 0.1980 chunk 73 optimal weight: 0.0040 chunk 96 optimal weight: 0.9980 chunk 65 optimal weight: 1.9990 chunk 39 optimal weight: 0.9980 chunk 86 optimal weight: 0.9980 overall best weight: 0.3410 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 HIS A 397 ASN E 474 GLN L 90 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4331 r_free = 0.4331 target = 0.213637 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.4115 r_free = 0.4115 target = 0.190087 restraints weight = 6746.667| |-----------------------------------------------------------------------------| r_work (start): 0.4122 rms_B_bonded: 1.55 r_work: 0.3949 rms_B_bonded: 2.88 restraints_weight: 0.5000 r_work: 0.3822 rms_B_bonded: 4.99 restraints_weight: 0.2500 r_work (final): 0.3822 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6492 moved from start: 0.2828 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.067 7199 Z= 0.147 Angle : 0.508 9.792 9861 Z= 0.260 Chirality : 0.041 0.240 1096 Planarity : 0.004 0.041 1280 Dihedral : 4.897 40.544 1264 Min Nonbonded Distance : 2.549 Molprobity Statistics. All-atom Clashscore : 5.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.44 % Favored : 98.56 % Rotamer: Outliers : 3.05 % Allowed : 10.18 % Favored : 86.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.04 (0.27), residues: 972 helix: 1.25 (0.27), residues: 374 sheet: 0.69 (0.42), residues: 143 loop : 0.35 (0.31), residues: 455 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP H 47 HIS 0.004 0.001 HIS E 505 PHE 0.009 0.001 PHE A 32 TYR 0.011 0.001 TYR E 351 ARG 0.002 0.000 ARG A 559 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1944 Ramachandran restraints generated. 972 Oldfield, 0 Emsley, 972 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1944 Ramachandran restraints generated. 972 Oldfield, 0 Emsley, 972 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 83 residues out of total 851 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 68 time to evaluate : 0.691 Fit side-chains revert: symmetry clash REVERT: A 97 LEU cc_start: 0.7201 (tp) cc_final: 0.6762 (tp) REVERT: A 249 MET cc_start: 0.6215 (mtp) cc_final: 0.5964 (mtp) REVERT: A 408 MET cc_start: 0.6517 (OUTLIER) cc_final: 0.6303 (mpm) REVERT: H 90 ASP cc_start: 0.5679 (m-30) cc_final: 0.5444 (m-30) outliers start: 15 outliers final: 3 residues processed: 78 average time/residue: 1.0649 time to fit residues: 88.7650 Evaluate side-chains 63 residues out of total 851 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 59 time to evaluate : 0.728 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 183 TYR Chi-restraints excluded: chain A residue 408 MET Chi-restraints excluded: chain E residue 354 ASN Chi-restraints excluded: chain E residue 472 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 69 optimal weight: 0.8980 chunk 1 optimal weight: 0.6980 chunk 67 optimal weight: 0.9980 chunk 49 optimal weight: 0.6980 chunk 56 optimal weight: 4.9990 chunk 59 optimal weight: 0.9980 chunk 78 optimal weight: 1.9990 chunk 65 optimal weight: 0.9990 chunk 39 optimal weight: 1.9990 chunk 0 optimal weight: 3.9990 chunk 90 optimal weight: 4.9990 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 474 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4299 r_free = 0.4299 target = 0.209943 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.4075 r_free = 0.4075 target = 0.185968 restraints weight = 6833.448| |-----------------------------------------------------------------------------| r_work (start): 0.4072 rms_B_bonded: 1.56 r_work: 0.3897 rms_B_bonded: 2.92 restraints_weight: 0.5000 r_work (final): 0.3897 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6497 moved from start: 0.3063 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.095 7199 Z= 0.228 Angle : 0.564 12.218 9861 Z= 0.290 Chirality : 0.042 0.268 1096 Planarity : 0.005 0.054 1280 Dihedral : 4.674 42.593 1264 Min Nonbonded Distance : 2.539 Molprobity Statistics. All-atom Clashscore : 6.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.26 % Favored : 97.74 % Rotamer: Outliers : 2.44 % Allowed : 10.18 % Favored : 87.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.92 (0.27), residues: 972 helix: 1.18 (0.27), residues: 370 sheet: 0.70 (0.42), residues: 149 loop : 0.24 (0.31), residues: 453 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP H 47 HIS 0.005 0.001 HIS A 241 PHE 0.013 0.002 PHE A 308 TYR 0.017 0.002 TYR A 385 ARG 0.009 0.001 ARG A 559 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1944 Ramachandran restraints generated. 972 Oldfield, 0 Emsley, 972 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1944 Ramachandran restraints generated. 972 Oldfield, 0 Emsley, 972 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 74 residues out of total 851 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 62 time to evaluate : 0.746 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 97 LEU cc_start: 0.7224 (tp) cc_final: 0.6755 (tp) REVERT: E 402 ILE cc_start: 0.7627 (OUTLIER) cc_final: 0.7083 (pt) REVERT: E 508 TYR cc_start: 0.8244 (m-80) cc_final: 0.8000 (m-80) REVERT: H 38 ARG cc_start: 0.6959 (OUTLIER) cc_final: 0.6389 (ttp-170) REVERT: H 90 ASP cc_start: 0.5851 (m-30) cc_final: 0.5591 (m-30) outliers start: 12 outliers final: 6 residues processed: 72 average time/residue: 0.9472 time to fit residues: 73.5439 Evaluate side-chains 67 residues out of total 851 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 59 time to evaluate : 0.724 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 183 TYR Chi-restraints excluded: chain A residue 401 HIS Chi-restraints excluded: chain E residue 354 ASN Chi-restraints excluded: chain E residue 402 ILE Chi-restraints excluded: chain E residue 468 ILE Chi-restraints excluded: chain E residue 472 ILE Chi-restraints excluded: chain H residue 38 ARG Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 74 optimal weight: 0.5980 chunk 24 optimal weight: 1.9990 chunk 46 optimal weight: 0.2980 chunk 19 optimal weight: 0.7980 chunk 12 optimal weight: 3.9990 chunk 52 optimal weight: 0.7980 chunk 79 optimal weight: 2.9990 chunk 56 optimal weight: 0.6980 chunk 47 optimal weight: 0.1980 chunk 8 optimal weight: 4.9990 chunk 75 optimal weight: 7.9990 overall best weight: 0.5180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 474 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4319 r_free = 0.4319 target = 0.212134 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.4103 r_free = 0.4103 target = 0.188704 restraints weight = 6893.869| |-----------------------------------------------------------------------------| r_work (start): 0.4098 rms_B_bonded: 1.52 r_work: 0.3930 rms_B_bonded: 2.75 restraints_weight: 0.5000 r_work: 0.3803 rms_B_bonded: 4.81 restraints_weight: 0.2500 r_work (final): 0.3803 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6557 moved from start: 0.3202 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.072 7199 Z= 0.170 Angle : 0.509 10.625 9861 Z= 0.264 Chirality : 0.041 0.235 1096 Planarity : 0.004 0.044 1280 Dihedral : 4.371 41.205 1264 Min Nonbonded Distance : 2.507 Molprobity Statistics. All-atom Clashscore : 6.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.95 % Favored : 98.05 % Rotamer: Outliers : 3.05 % Allowed : 10.18 % Favored : 86.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.95 (0.27), residues: 972 helix: 1.25 (0.26), residues: 377 sheet: 0.69 (0.41), residues: 151 loop : 0.20 (0.31), residues: 444 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP H 47 HIS 0.003 0.001 HIS A 241 PHE 0.012 0.001 PHE A 315 TYR 0.015 0.001 TYR E 351 ARG 0.008 0.000 ARG A 559 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1944 Ramachandran restraints generated. 972 Oldfield, 0 Emsley, 972 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1944 Ramachandran restraints generated. 972 Oldfield, 0 Emsley, 972 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 76 residues out of total 851 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 61 time to evaluate : 0.717 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 97 LEU cc_start: 0.7188 (tp) cc_final: 0.6741 (tp) REVERT: A 531 GLN cc_start: 0.6890 (OUTLIER) cc_final: 0.6225 (mt0) REVERT: H 90 ASP cc_start: 0.5801 (m-30) cc_final: 0.5513 (m-30) outliers start: 15 outliers final: 7 residues processed: 73 average time/residue: 0.9022 time to fit residues: 71.0981 Evaluate side-chains 69 residues out of total 851 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 61 time to evaluate : 0.671 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 183 TYR Chi-restraints excluded: chain A residue 401 HIS Chi-restraints excluded: chain A residue 531 GLN Chi-restraints excluded: chain E residue 354 ASN Chi-restraints excluded: chain E residue 468 ILE Chi-restraints excluded: chain E residue 472 ILE Chi-restraints excluded: chain L residue 96 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 76 optimal weight: 0.0050 chunk 10 optimal weight: 1.9990 chunk 86 optimal weight: 2.9990 chunk 87 optimal weight: 0.0770 chunk 11 optimal weight: 5.9990 chunk 55 optimal weight: 0.9980 chunk 3 optimal weight: 3.9990 chunk 42 optimal weight: 2.9990 chunk 96 optimal weight: 0.2980 chunk 25 optimal weight: 0.9980 chunk 66 optimal weight: 0.0370 overall best weight: 0.2830 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 474 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4333 r_free = 0.4333 target = 0.213782 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.4120 r_free = 0.4120 target = 0.190739 restraints weight = 6634.818| |-----------------------------------------------------------------------------| r_work (start): 0.4129 rms_B_bonded: 1.46 r_work: 0.3962 rms_B_bonded: 2.73 restraints_weight: 0.5000 r_work: 0.3834 rms_B_bonded: 4.82 restraints_weight: 0.2500 r_work (final): 0.3834 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6500 moved from start: 0.3356 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.080 7199 Z= 0.143 Angle : 0.494 13.308 9861 Z= 0.252 Chirality : 0.040 0.241 1096 Planarity : 0.004 0.045 1280 Dihedral : 4.090 40.908 1264 Min Nonbonded Distance : 2.516 Molprobity Statistics. All-atom Clashscore : 5.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.06 % Favored : 97.94 % Rotamer: Outliers : 2.44 % Allowed : 11.61 % Favored : 85.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.27 (0.27), residues: 972 helix: 1.60 (0.27), residues: 370 sheet: 0.91 (0.43), residues: 141 loop : 0.30 (0.30), residues: 461 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP H 47 HIS 0.004 0.001 HIS E 505 PHE 0.014 0.001 PHE A 315 TYR 0.017 0.001 TYR E 351 ARG 0.007 0.000 ARG A 559 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1944 Ramachandran restraints generated. 972 Oldfield, 0 Emsley, 972 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1944 Ramachandran restraints generated. 972 Oldfield, 0 Emsley, 972 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 78 residues out of total 851 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 66 time to evaluate : 0.694 Fit side-chains revert: symmetry clash REVERT: A 97 LEU cc_start: 0.7098 (tp) cc_final: 0.6697 (tp) REVERT: E 472 ILE cc_start: 0.7568 (OUTLIER) cc_final: 0.7140 (pp) REVERT: H 38 ARG cc_start: 0.6848 (OUTLIER) cc_final: 0.6336 (ttp-170) REVERT: H 90 ASP cc_start: 0.5660 (m-30) cc_final: 0.5382 (m-30) outliers start: 12 outliers final: 5 residues processed: 75 average time/residue: 0.9602 time to fit residues: 77.3351 Evaluate side-chains 67 residues out of total 851 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 60 time to evaluate : 0.742 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 183 TYR Chi-restraints excluded: chain A residue 487 VAL Chi-restraints excluded: chain E residue 354 ASN Chi-restraints excluded: chain E residue 468 ILE Chi-restraints excluded: chain E residue 472 ILE Chi-restraints excluded: chain H residue 38 ARG Chi-restraints excluded: chain L residue 96 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 86 optimal weight: 1.9990 chunk 89 optimal weight: 0.9990 chunk 10 optimal weight: 0.9990 chunk 94 optimal weight: 4.9990 chunk 1 optimal weight: 0.5980 chunk 13 optimal weight: 7.9990 chunk 22 optimal weight: 3.9990 chunk 47 optimal weight: 2.9990 chunk 23 optimal weight: 1.9990 chunk 20 optimal weight: 2.9990 chunk 25 optimal weight: 0.7980 overall best weight: 1.0786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 210 ASN E 474 GLN E 487 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4291 r_free = 0.4291 target = 0.207969 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.4065 r_free = 0.4065 target = 0.184056 restraints weight = 6798.629| |-----------------------------------------------------------------------------| r_work (start): 0.4068 rms_B_bonded: 1.60 r_work: 0.3877 rms_B_bonded: 2.92 restraints_weight: 0.5000 r_work: 0.3750 rms_B_bonded: 5.00 restraints_weight: 0.2500 r_work (final): 0.3750 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6632 moved from start: 0.3482 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.080 7199 Z= 0.254 Angle : 0.569 13.098 9861 Z= 0.294 Chirality : 0.042 0.254 1096 Planarity : 0.005 0.046 1280 Dihedral : 4.480 42.812 1264 Min Nonbonded Distance : 2.520 Molprobity Statistics. All-atom Clashscore : 7.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.95 % Favored : 98.05 % Rotamer: Outliers : 2.44 % Allowed : 11.81 % Favored : 85.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.74 (0.27), residues: 972 helix: 1.10 (0.26), residues: 383 sheet: 0.68 (0.41), residues: 154 loop : -0.01 (0.31), residues: 435 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP H 47 HIS 0.007 0.002 HIS A 34 PHE 0.014 0.002 PHE A 308 TYR 0.018 0.002 TYR E 453 ARG 0.007 0.001 ARG A 559 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1944 Ramachandran restraints generated. 972 Oldfield, 0 Emsley, 972 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1944 Ramachandran restraints generated. 972 Oldfield, 0 Emsley, 972 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 72 residues out of total 851 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 60 time to evaluate : 0.773 Fit side-chains revert: symmetry clash REVERT: A 97 LEU cc_start: 0.7289 (tp) cc_final: 0.6835 (tp) REVERT: H 38 ARG cc_start: 0.6974 (OUTLIER) cc_final: 0.6408 (ttp-170) REVERT: H 90 ASP cc_start: 0.5831 (m-30) cc_final: 0.5536 (m-30) outliers start: 12 outliers final: 7 residues processed: 72 average time/residue: 0.9529 time to fit residues: 74.5280 Evaluate side-chains 68 residues out of total 851 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 60 time to evaluate : 0.775 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 183 TYR Chi-restraints excluded: chain A residue 401 HIS Chi-restraints excluded: chain A residue 487 VAL Chi-restraints excluded: chain A residue 574 VAL Chi-restraints excluded: chain E residue 354 ASN Chi-restraints excluded: chain E residue 468 ILE Chi-restraints excluded: chain H residue 38 ARG Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 0 optimal weight: 5.9990 chunk 71 optimal weight: 4.9990 chunk 82 optimal weight: 0.9980 chunk 89 optimal weight: 0.7980 chunk 33 optimal weight: 0.6980 chunk 79 optimal weight: 2.9990 chunk 8 optimal weight: 2.9990 chunk 53 optimal weight: 0.2980 chunk 46 optimal weight: 0.4980 chunk 20 optimal weight: 0.7980 chunk 62 optimal weight: 0.9980 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 210 ASN E 474 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4307 r_free = 0.4307 target = 0.209755 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.4093 r_free = 0.4093 target = 0.187196 restraints weight = 6931.612| |-----------------------------------------------------------------------------| r_work (start): 0.4096 rms_B_bonded: 1.50 r_work: 0.3928 rms_B_bonded: 2.69 restraints_weight: 0.5000 r_work: 0.3799 rms_B_bonded: 4.78 restraints_weight: 0.2500 r_work (final): 0.3799 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6588 moved from start: 0.3582 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.074 7199 Z= 0.187 Angle : 0.524 12.710 9861 Z= 0.273 Chirality : 0.041 0.247 1096 Planarity : 0.004 0.046 1280 Dihedral : 4.313 41.272 1264 Min Nonbonded Distance : 2.427 Molprobity Statistics. All-atom Clashscore : 6.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.85 % Favored : 98.15 % Rotamer: Outliers : 2.04 % Allowed : 12.83 % Favored : 85.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.82 (0.27), residues: 972 helix: 1.13 (0.26), residues: 390 sheet: 0.63 (0.41), residues: 156 loop : 0.08 (0.32), residues: 426 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP H 47 HIS 0.005 0.001 HIS A 34 PHE 0.012 0.002 PHE A 315 TYR 0.015 0.002 TYR E 351 ARG 0.007 0.000 ARG A 559 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1944 Ramachandran restraints generated. 972 Oldfield, 0 Emsley, 972 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1944 Ramachandran restraints generated. 972 Oldfield, 0 Emsley, 972 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 69 residues out of total 851 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 59 time to evaluate : 0.694 Fit side-chains revert: symmetry clash REVERT: A 97 LEU cc_start: 0.7211 (tp) cc_final: 0.6767 (tp) REVERT: H 38 ARG cc_start: 0.6938 (OUTLIER) cc_final: 0.6388 (ttp-170) REVERT: H 90 ASP cc_start: 0.5821 (m-30) cc_final: 0.5547 (m-30) outliers start: 10 outliers final: 7 residues processed: 69 average time/residue: 0.9257 time to fit residues: 69.0815 Evaluate side-chains 66 residues out of total 851 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 58 time to evaluate : 0.780 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 183 TYR Chi-restraints excluded: chain A residue 210 ASN Chi-restraints excluded: chain A residue 401 HIS Chi-restraints excluded: chain A residue 487 VAL Chi-restraints excluded: chain A residue 574 VAL Chi-restraints excluded: chain E residue 354 ASN Chi-restraints excluded: chain H residue 38 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 81 optimal weight: 0.5980 chunk 42 optimal weight: 0.5980 chunk 78 optimal weight: 0.8980 chunk 26 optimal weight: 0.2980 chunk 77 optimal weight: 0.0870 chunk 61 optimal weight: 0.6980 chunk 52 optimal weight: 1.9990 chunk 47 optimal weight: 0.6980 chunk 58 optimal weight: 2.9990 chunk 82 optimal weight: 4.9990 chunk 48 optimal weight: 0.6980 overall best weight: 0.4558 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 210 ASN E 474 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4314 r_free = 0.4314 target = 0.210845 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.4096 r_free = 0.4096 target = 0.187628 restraints weight = 6968.000| |-----------------------------------------------------------------------------| r_work (start): 0.4101 rms_B_bonded: 1.54 r_work: 0.3930 rms_B_bonded: 2.86 restraints_weight: 0.5000 r_work: 0.3816 rms_B_bonded: 4.77 restraints_weight: 0.2500 r_work (final): 0.3816 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6580 moved from start: 0.3643 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.070 7199 Z= 0.164 Angle : 0.512 12.511 9861 Z= 0.267 Chirality : 0.041 0.238 1096 Planarity : 0.004 0.046 1280 Dihedral : 4.279 40.606 1264 Min Nonbonded Distance : 2.453 Molprobity Statistics. All-atom Clashscore : 5.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.95 % Favored : 98.05 % Rotamer: Outliers : 1.83 % Allowed : 13.65 % Favored : 84.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.90 (0.28), residues: 972 helix: 1.39 (0.27), residues: 377 sheet: 0.61 (0.41), residues: 157 loop : -0.01 (0.31), residues: 438 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP H 47 HIS 0.005 0.001 HIS A 34 PHE 0.015 0.001 PHE A 315 TYR 0.016 0.001 TYR E 351 ARG 0.006 0.000 ARG A 559 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1944 Ramachandran restraints generated. 972 Oldfield, 0 Emsley, 972 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1944 Ramachandran restraints generated. 972 Oldfield, 0 Emsley, 972 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 70 residues out of total 851 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 61 time to evaluate : 0.790 Fit side-chains revert: symmetry clash REVERT: A 97 LEU cc_start: 0.7179 (tp) cc_final: 0.6749 (tp) REVERT: H 38 ARG cc_start: 0.6916 (OUTLIER) cc_final: 0.6371 (ttp-170) REVERT: H 90 ASP cc_start: 0.5846 (m-30) cc_final: 0.5612 (m-30) outliers start: 9 outliers final: 7 residues processed: 69 average time/residue: 0.9502 time to fit residues: 70.6639 Evaluate side-chains 66 residues out of total 851 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 58 time to evaluate : 0.735 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 183 TYR Chi-restraints excluded: chain A residue 401 HIS Chi-restraints excluded: chain A residue 408 MET Chi-restraints excluded: chain A residue 487 VAL Chi-restraints excluded: chain E residue 354 ASN Chi-restraints excluded: chain H residue 38 ARG Chi-restraints excluded: chain L residue 96 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 68 optimal weight: 2.9990 chunk 16 optimal weight: 0.9980 chunk 27 optimal weight: 3.9990 chunk 23 optimal weight: 0.6980 chunk 61 optimal weight: 1.9990 chunk 14 optimal weight: 0.5980 chunk 29 optimal weight: 0.4980 chunk 69 optimal weight: 0.6980 chunk 36 optimal weight: 0.9980 chunk 59 optimal weight: 1.9990 chunk 52 optimal weight: 0.9990 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 474 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4306 r_free = 0.4306 target = 0.210381 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.4089 r_free = 0.4089 target = 0.187395 restraints weight = 6910.421| |-----------------------------------------------------------------------------| r_work (start): 0.4089 rms_B_bonded: 1.50 r_work: 0.3918 rms_B_bonded: 2.80 restraints_weight: 0.5000 r_work: 0.3802 rms_B_bonded: 4.67 restraints_weight: 0.2500 r_work (final): 0.3802 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6598 moved from start: 0.3728 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.072 7199 Z= 0.196 Angle : 0.536 12.458 9861 Z= 0.279 Chirality : 0.041 0.243 1096 Planarity : 0.004 0.046 1280 Dihedral : 4.394 40.772 1264 Min Nonbonded Distance : 2.466 Molprobity Statistics. All-atom Clashscore : 6.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.95 % Favored : 98.05 % Rotamer: Outliers : 1.63 % Allowed : 13.85 % Favored : 84.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.78 (0.28), residues: 972 helix: 1.14 (0.27), residues: 390 sheet: 0.62 (0.41), residues: 156 loop : 0.01 (0.32), residues: 426 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP H 47 HIS 0.006 0.001 HIS A 34 PHE 0.012 0.002 PHE A 315 TYR 0.017 0.002 TYR E 453 ARG 0.006 0.000 ARG A 559 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4399.43 seconds wall clock time: 78 minutes 18.93 seconds (4698.93 seconds total)