Starting phenix.real_space_refine on Tue Mar 19 18:50:03 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zgg_11205/03_2024/6zgg_11205.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zgg_11205/03_2024/6zgg_11205.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zgg_11205/03_2024/6zgg_11205.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zgg_11205/03_2024/6zgg_11205.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zgg_11205/03_2024/6zgg_11205.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zgg_11205/03_2024/6zgg_11205.pdb" } resolution = 3.8 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= 0.003 sd= 0.032 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 117 5.16 5 C 16014 2.51 5 N 4191 2.21 5 O 4774 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 248": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 275": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 318": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 347": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 400": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 423": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 451": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 490": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 495": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 497": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 508": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 543": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 559": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 565": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 592": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 612": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 674": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 695": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 741": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 756": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 759": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 800": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 802": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 906": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 970": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1042": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1047": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1067": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1089": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1095": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1110": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 248": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 275": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 318": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 347": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 400": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 423": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 451": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 490": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 495": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 497": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 508": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 515": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 559": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 565": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 592": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 612": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 643": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 674": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 695": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 741": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 756": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 802": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 970": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1042": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1047": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1062": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1067": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1089": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1095": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1110": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 248": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 306": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 318": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 329": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 347": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 369": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 400": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 423": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 451": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 490": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 495": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 497": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 508": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 515": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 541": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 543": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 559": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 565": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 592": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 612": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 674": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 695": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 718": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 741": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 756": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 802": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 906": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 970": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1042": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1047": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1062": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1067": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1095": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1110": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.09s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 25096 Number of models: 1 Model: "" Number of chains: 3 Chain: "A" Number of atoms: 8366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1069, 8366 Classifications: {'peptide': 1069} Link IDs: {'PTRANS': 53, 'TRANS': 1015} Chain breaks: 5 Chain: "B" Number of atoms: 8380 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1071, 8380 Classifications: {'peptide': 1071} Link IDs: {'PTRANS': 53, 'TRANS': 1017} Chain breaks: 5 Chain: "C" Number of atoms: 8350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1067, 8350 Classifications: {'peptide': 1067} Link IDs: {'PTRANS': 53, 'TRANS': 1013} Chain breaks: 5 Time building chain proxies: 13.89, per 1000 atoms: 0.55 Number of scatterers: 25096 At special positions: 0 Unit cell: (156.31, 149.842, 196.196, 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 117 16.00 O 4774 8.00 N 4191 7.00 C 16014 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=42, symmetry=0 Simple disulfide: pdb=" SG CYS A 15 " - pdb=" SG CYS A 136 " distance=2.03 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 166 " distance=2.03 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.03 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.03 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.03 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.03 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 488 " distance=2.03 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.03 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.03 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.03 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.03 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.03 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.03 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.03 Simple disulfide: pdb=" SG CYS B 15 " - pdb=" SG CYS B 136 " distance=2.03 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.03 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.03 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.03 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.03 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.03 Simple disulfide: pdb=" SG CYS B 480 " - pdb=" SG CYS B 488 " distance=2.03 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.03 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.03 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.03 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.03 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.03 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.03 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.03 Simple disulfide: pdb=" SG CYS C 15 " - pdb=" SG CYS C 136 " distance=2.03 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 166 " distance=2.03 Simple disulfide: pdb=" SG CYS C 291 " - pdb=" SG CYS C 301 " distance=2.03 Simple disulfide: pdb=" SG CYS C 336 " - pdb=" SG CYS C 361 " distance=2.03 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.03 Simple disulfide: pdb=" SG CYS C 391 " - pdb=" SG CYS C 525 " distance=2.03 Simple disulfide: pdb=" SG CYS C 480 " - pdb=" SG CYS C 488 " distance=2.03 Simple disulfide: pdb=" SG CYS C 538 " - pdb=" SG CYS C 590 " distance=2.03 Simple disulfide: pdb=" SG CYS C 617 " - pdb=" SG CYS C 649 " distance=2.03 Simple disulfide: pdb=" SG CYS C 662 " - pdb=" SG CYS C 671 " distance=2.03 Simple disulfide: pdb=" SG CYS C 738 " - pdb=" SG CYS C 760 " distance=2.03 Simple disulfide: pdb=" SG CYS C 743 " - pdb=" SG CYS C 749 " distance=2.03 Simple disulfide: pdb=" SG CYS C1032 " - pdb=" SG CYS C1043 " distance=2.03 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 9.59 Conformation dependent library (CDL) restraints added in 4.5 seconds 6342 Ramachandran restraints generated. 3171 Oldfield, 0 Emsley, 3171 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6006 Finding SS restraints... Secondary structure from input PDB file: 57 helices and 48 sheets defined 21.7% alpha, 26.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.32 Creating SS restraints... Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 338 through 343 Processing helix chain 'A' and resid 366 through 370 removed outlier: 3.610A pdb=" N ASN A 370 " --> pdb=" O VAL A 367 " (cutoff:3.500A) Processing helix chain 'A' and resid 383 through 387 removed outlier: 4.069A pdb=" N LEU A 387 " --> pdb=" O PRO A 384 " (cutoff:3.500A) Processing helix chain 'A' and resid 406 through 410 Processing helix chain 'A' and resid 417 through 422 Processing helix chain 'A' and resid 737 through 742 Processing helix chain 'A' and resid 747 through 754 Processing helix chain 'A' and resid 756 through 782 removed outlier: 3.954A pdb=" N CYS A 760 " --> pdb=" O TYR A 756 " (cutoff:3.500A) Processing helix chain 'A' and resid 816 through 825 removed outlier: 3.553A pdb=" N LYS A 825 " --> pdb=" O LEU A 821 " (cutoff:3.500A) Processing helix chain 'A' and resid 850 through 855 Processing helix chain 'A' and resid 866 through 885 Processing helix chain 'A' and resid 897 through 907 Processing helix chain 'A' and resid 913 through 919 Processing helix chain 'A' and resid 919 through 939 Processing helix chain 'A' and resid 945 through 948 Processing helix chain 'A' and resid 949 through 965 Processing helix chain 'A' and resid 966 through 968 No H-bonds generated for 'chain 'A' and resid 966 through 968' Processing helix chain 'A' and resid 976 through 984 Processing helix chain 'A' and resid 989 through 1033 Processing helix chain 'A' and resid 1140 through 1146 removed outlier: 3.513A pdb=" N GLU A1144 " --> pdb=" O PRO A1140 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 304 removed outlier: 3.526A pdb=" N GLU B 298 " --> pdb=" O ASP B 294 " (cutoff:3.500A) Processing helix chain 'B' and resid 383 through 387 removed outlier: 3.992A pdb=" N LEU B 387 " --> pdb=" O PRO B 384 " (cutoff:3.500A) Processing helix chain 'B' and resid 405 through 410 removed outlier: 4.961A pdb=" N ARG B 408 " --> pdb=" O ASP B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 417 through 422 Processing helix chain 'B' and resid 737 through 743 removed outlier: 3.509A pdb=" N TYR B 741 " --> pdb=" O ASP B 737 " (cutoff:3.500A) Processing helix chain 'B' and resid 747 through 753 Processing helix chain 'B' and resid 756 through 782 removed outlier: 3.575A pdb=" N CYS B 760 " --> pdb=" O TYR B 756 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 824 Processing helix chain 'B' and resid 850 through 855 Processing helix chain 'B' and resid 866 through 884 Processing helix chain 'B' and resid 886 through 890 removed outlier: 3.568A pdb=" N GLY B 889 " --> pdb=" O TRP B 886 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ALA B 890 " --> pdb=" O THR B 887 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 886 through 890' Processing helix chain 'B' and resid 897 through 910 removed outlier: 3.920A pdb=" N ILE B 909 " --> pdb=" O ARG B 905 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLY B 910 " --> pdb=" O PHE B 906 " (cutoff:3.500A) Processing helix chain 'B' and resid 913 through 919 Processing helix chain 'B' and resid 919 through 938 removed outlier: 3.543A pdb=" N ILE B 923 " --> pdb=" O ASN B 919 " (cutoff:3.500A) Processing helix chain 'B' and resid 949 through 965 Processing helix chain 'B' and resid 976 through 984 removed outlier: 3.544A pdb=" N ARG B 983 " --> pdb=" O ASP B 979 " (cutoff:3.500A) Processing helix chain 'B' and resid 985 through 1033 removed outlier: 6.060A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) removed outlier: 5.521A pdb=" N GLN B 992 " --> pdb=" O GLU B 988 " (cutoff:3.500A) Processing helix chain 'B' and resid 1140 through 1146 removed outlier: 3.712A pdb=" N GLU B1144 " --> pdb=" O PRO B1140 " (cutoff:3.500A) Processing helix chain 'C' and resid 294 through 304 Processing helix chain 'C' and resid 383 through 387 removed outlier: 4.169A pdb=" N LEU C 387 " --> pdb=" O PRO C 384 " (cutoff:3.500A) Processing helix chain 'C' and resid 405 through 407 No H-bonds generated for 'chain 'C' and resid 405 through 407' Processing helix chain 'C' and resid 417 through 422 Processing helix chain 'C' and resid 738 through 743 Processing helix chain 'C' and resid 747 through 754 Processing helix chain 'C' and resid 756 through 782 removed outlier: 3.602A pdb=" N CYS C 760 " --> pdb=" O TYR C 756 " (cutoff:3.500A) Processing helix chain 'C' and resid 816 through 826 removed outlier: 3.728A pdb=" N LYS C 825 " --> pdb=" O LEU C 821 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N VAL C 826 " --> pdb=" O LEU C 822 " (cutoff:3.500A) Processing helix chain 'C' and resid 852 through 856 removed outlier: 3.525A pdb=" N ASN C 856 " --> pdb=" O GLN C 853 " (cutoff:3.500A) Processing helix chain 'C' and resid 866 through 884 Processing helix chain 'C' and resid 897 through 908 Processing helix chain 'C' and resid 913 through 919 Processing helix chain 'C' and resid 919 through 939 Processing helix chain 'C' and resid 949 through 965 Processing helix chain 'C' and resid 966 through 968 No H-bonds generated for 'chain 'C' and resid 966 through 968' Processing helix chain 'C' and resid 976 through 984 Processing helix chain 'C' and resid 985 through 1033 removed outlier: 5.614A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) removed outlier: 5.297A pdb=" N GLN C 992 " --> pdb=" O GLU C 988 " (cutoff:3.500A) Processing helix chain 'C' and resid 1140 through 1146 removed outlier: 3.746A pdb=" N GLU C1144 " --> pdb=" O PRO C1140 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ASP C1146 " --> pdb=" O GLN C1142 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 27 through 29 removed outlier: 3.907A pdb=" N ALA A 27 " --> pdb=" O TRP A 64 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N THR A 63 " --> pdb=" O VAL A 267 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N VAL A 267 " --> pdb=" O THR A 63 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N PHE A 65 " --> pdb=" O TYR A 265 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N TYR A 265 " --> pdb=" O PHE A 65 " (cutoff:3.500A) removed outlier: 5.228A pdb=" N SER A 205 " --> pdb=" O PRO A 225 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 49 through 50 removed outlier: 3.868A pdb=" N HIS A 49 " --> pdb=" O LEU A 277 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LEU A 277 " --> pdb=" O HIS A 49 " (cutoff:3.500A) removed outlier: 6.178A pdb=" N LEU A 276 " --> pdb=" O ALA A 288 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N ALA A 288 " --> pdb=" O LEU A 276 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N LYS A 278 " --> pdb=" O THR A 286 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 53 through 55 removed outlier: 3.821A pdb=" N ASP A 53 " --> pdb=" O ARG A 273 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ARG A 273 " --> pdb=" O ASP A 53 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 83 through 85 removed outlier: 11.181A pdb=" N VAL A 126 " --> pdb=" O GLU A 169 " (cutoff:3.500A) removed outlier: 9.921A pdb=" N GLU A 169 " --> pdb=" O VAL A 126 " (cutoff:3.500A) removed outlier: 11.409A pdb=" N ILE A 128 " --> pdb=" O THR A 167 " (cutoff:3.500A) removed outlier: 8.725A pdb=" N THR A 167 " --> pdb=" O ILE A 128 " (cutoff:3.500A) removed outlier: 7.996A pdb=" N VAL A 130 " --> pdb=" O ASN A 165 " (cutoff:3.500A) removed outlier: 8.383A pdb=" N ASN A 165 " --> pdb=" O VAL A 130 " (cutoff:3.500A) removed outlier: 7.183A pdb=" N GLU A 132 " --> pdb=" O ALA A 163 " (cutoff:3.500A) removed outlier: 4.865A pdb=" N ALA A 163 " --> pdb=" O GLU A 132 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N GLN A 134 " --> pdb=" O SER A 161 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N CYS A 136 " --> pdb=" O VAL A 159 " (cutoff:3.500A) removed outlier: 8.537A pdb=" N VAL A 159 " --> pdb=" O CYS A 136 " (cutoff:3.500A) removed outlier: 10.445A pdb=" N ASP A 138 " --> pdb=" O PHE A 157 " (cutoff:3.500A) removed outlier: 9.218A pdb=" N PHE A 157 " --> pdb=" O ASP A 138 " (cutoff:3.500A) removed outlier: 10.492A pdb=" N PHE A 140 " --> pdb=" O SER A 155 " (cutoff:3.500A) removed outlier: 8.874A pdb=" N SER A 155 " --> pdb=" O PHE A 140 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 83 through 85 removed outlier: 9.193A pdb=" N LEU A 244 " --> pdb=" O PRO A 139 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N LEU A 141 " --> pdb=" O LEU A 244 " (cutoff:3.500A) removed outlier: 7.850A pdb=" N ARG A 246 " --> pdb=" O LEU A 141 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N VAL A 143 " --> pdb=" O ARG A 246 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 310 through 314 Processing sheet with id=AA7, first strand: chain 'A' and resid 325 through 328 Processing sheet with id=AA8, first strand: chain 'A' and resid 354 through 358 removed outlier: 3.651A pdb=" N VAL A 395 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N VAL A 395 " --> pdb=" O SER A 514 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N SER A 514 " --> pdb=" O VAL A 395 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ALA A 397 " --> pdb=" O VAL A 512 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N VAL A 512 " --> pdb=" O ALA A 397 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N SER A 399 " --> pdb=" O VAL A 510 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N VAL A 510 " --> pdb=" O SER A 399 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N VAL A 401 " --> pdb=" O TYR A 508 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N TYR A 508 " --> pdb=" O VAL A 401 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AB1, first strand: chain 'A' and resid 654 through 655 removed outlier: 5.975A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.598A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILE A 693 " --> pdb=" O SER A 673 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N SER A 673 " --> pdb=" O ILE A 693 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N TYR A 695 " --> pdb=" O CYS A 671 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N CYS A 671 " --> pdb=" O TYR A 695 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 702 through 703 Processing sheet with id=AB3, first strand: chain 'A' and resid 711 through 713 removed outlier: 3.879A pdb=" N ILE A 712 " --> pdb=" O PHE A1075 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N PHE A1075 " --> pdb=" O ILE A 712 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB3 Processing sheet with id=AB4, first strand: chain 'A' and resid 717 through 728 removed outlier: 3.913A pdb=" N ASN A 717 " --> pdb=" O ALA A1070 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N VAL A1068 " --> pdb=" O THR A 719 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N THR A 723 " --> pdb=" O HIS A1064 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLU A 725 " --> pdb=" O PHE A1062 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE A1062 " --> pdb=" O GLU A 725 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LEU A 727 " --> pdb=" O VAL A1060 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 717 through 728 removed outlier: 3.913A pdb=" N ASN A 717 " --> pdb=" O ALA A1070 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N VAL A1068 " --> pdb=" O THR A 719 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N THR A 723 " --> pdb=" O HIS A1064 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLU A 725 " --> pdb=" O PHE A1062 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE A1062 " --> pdb=" O GLU A 725 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LEU A 727 " --> pdb=" O VAL A1060 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ALA A1056 " --> pdb=" O GLY A1059 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL A1061 " --> pdb=" O GLN A1054 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 734 through 735 Processing sheet with id=AB7, first strand: chain 'A' and resid 787 through 789 removed outlier: 6.246A pdb=" N ILE A 788 " --> pdb=" O ASN C 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB7 Processing sheet with id=AB8, first strand: chain 'A' and resid 1120 through 1122 removed outlier: 3.522A pdb=" N CYS A1082 " --> pdb=" O VAL A1133 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'A' and resid 1094 through 1097 Processing sheet with id=AC1, first strand: chain 'B' and resid 27 through 30 removed outlier: 3.648A pdb=" N ALA B 27 " --> pdb=" O TRP B 64 " (cutoff:3.500A) removed outlier: 8.647A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 7.176A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N THR B 63 " --> pdb=" O VAL B 267 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N VAL B 267 " --> pdb=" O THR B 63 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N PHE B 65 " --> pdb=" O TYR B 265 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N TYR B 265 " --> pdb=" O PHE B 65 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N LYS B 187 " --> pdb=" O ILE B 210 " (cutoff:3.500A) removed outlier: 5.331A pdb=" N SER B 205 " --> pdb=" O PRO B 225 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 50 through 51 removed outlier: 3.877A pdb=" N THR B 51 " --> pdb=" O PHE B 275 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N PHE B 275 " --> pdb=" O THR B 51 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ASP B 287 " --> pdb=" O LYS B 278 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 84 through 85 removed outlier: 11.165A pdb=" N VAL B 126 " --> pdb=" O GLU B 169 " (cutoff:3.500A) removed outlier: 9.778A pdb=" N GLU B 169 " --> pdb=" O VAL B 126 " (cutoff:3.500A) removed outlier: 11.267A pdb=" N ILE B 128 " --> pdb=" O THR B 167 " (cutoff:3.500A) removed outlier: 8.444A pdb=" N THR B 167 " --> pdb=" O ILE B 128 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N VAL B 130 " --> pdb=" O ASN B 165 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N ASN B 165 " --> pdb=" O VAL B 130 " (cutoff:3.500A) removed outlier: 7.004A pdb=" N GLU B 132 " --> pdb=" O ALA B 163 " (cutoff:3.500A) removed outlier: 4.941A pdb=" N ALA B 163 " --> pdb=" O GLU B 132 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N GLN B 134 " --> pdb=" O SER B 161 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N CYS B 136 " --> pdb=" O VAL B 159 " (cutoff:3.500A) removed outlier: 8.863A pdb=" N VAL B 159 " --> pdb=" O CYS B 136 " (cutoff:3.500A) removed outlier: 10.804A pdb=" N ASP B 138 " --> pdb=" O PHE B 157 " (cutoff:3.500A) removed outlier: 9.414A pdb=" N PHE B 157 " --> pdb=" O ASP B 138 " (cutoff:3.500A) removed outlier: 10.648A pdb=" N PHE B 140 " --> pdb=" O SER B 155 " (cutoff:3.500A) removed outlier: 8.930A pdb=" N SER B 155 " --> pdb=" O PHE B 140 " (cutoff:3.500A) removed outlier: 7.424A pdb=" N GLY B 142 " --> pdb=" O MET B 153 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N MET B 153 " --> pdb=" O GLY B 142 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 84 through 85 Processing sheet with id=AC5, first strand: chain 'B' and resid 311 through 316 removed outlier: 5.947A pdb=" N ILE B 312 " --> pdb=" O THR B 599 " (cutoff:3.500A) removed outlier: 7.747A pdb=" N THR B 599 " --> pdb=" O ILE B 312 " (cutoff:3.500A) removed outlier: 5.598A pdb=" N GLN B 314 " --> pdb=" O VAL B 597 " (cutoff:3.500A) removed outlier: 6.137A pdb=" N VAL B 597 " --> pdb=" O GLN B 314 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N SER B 316 " --> pdb=" O VAL B 595 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N VAL B 610 " --> pdb=" O ILE B 651 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N CYS B 649 " --> pdb=" O TYR B 612 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 325 through 327 removed outlier: 3.547A pdb=" N ASN B 542 " --> pdb=" O ILE B 326 " (cutoff:3.500A) removed outlier: 6.097A pdb=" N ASP B 574 " --> pdb=" O ILE B 587 " (cutoff:3.500A) removed outlier: 7.140A pdb=" N GLY B 566 " --> pdb=" O ASP B 574 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 354 through 358 removed outlier: 3.924A pdb=" N VAL B 395 " --> pdb=" O ILE B 358 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N ASN B 394 " --> pdb=" O GLU B 516 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLU B 516 " --> pdb=" O ASN B 394 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AC9, first strand: chain 'B' and resid 473 through 474 Processing sheet with id=AD1, first strand: chain 'B' and resid 664 through 665 removed outlier: 3.737A pdb=" N CYS B 671 " --> pdb=" O TYR B 695 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N TYR B 695 " --> pdb=" O CYS B 671 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N SER B 673 " --> pdb=" O ILE B 693 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N ILE B 693 " --> pdb=" O SER B 673 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N GLN B 675 " --> pdb=" O SER B 691 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 701 through 702 removed outlier: 6.737A pdb=" N ALA B 701 " --> pdb=" O ILE C 788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD2 Processing sheet with id=AD3, first strand: chain 'B' and resid 718 through 728 removed outlier: 3.715A pdb=" N VAL B1068 " --> pdb=" O THR B 719 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N SER B 721 " --> pdb=" O THR B1066 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N THR B 723 " --> pdb=" O HIS B1064 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLU B 725 " --> pdb=" O PHE B1062 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU B 727 " --> pdb=" O VAL B1060 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N LEU B1063 " --> pdb=" O SER B1051 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N SER B1051 " --> pdb=" O LEU B1063 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N VAL B1065 " --> pdb=" O LEU B1049 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'B' and resid 718 through 728 removed outlier: 3.715A pdb=" N VAL B1068 " --> pdb=" O THR B 719 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N SER B 721 " --> pdb=" O THR B1066 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N THR B 723 " --> pdb=" O HIS B1064 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLU B 725 " --> pdb=" O PHE B1062 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU B 727 " --> pdb=" O VAL B1060 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ALA B1056 " --> pdb=" O GLY B1059 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B' and resid 733 through 736 removed outlier: 4.404A pdb=" N LYS B 733 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'B' and resid 1076 through 1078 removed outlier: 3.905A pdb=" N THR B1076 " --> pdb=" O SER B1097 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N PHE B1095 " --> pdb=" O ALA B1078 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'B' and resid 1120 through 1122 removed outlier: 3.769A pdb=" N ILE B1081 " --> pdb=" O HIS B1088 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N CYS B1082 " --> pdb=" O VAL B1133 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'C' and resid 27 through 30 removed outlier: 3.745A pdb=" N ALA C 27 " --> pdb=" O TRP C 64 " (cutoff:3.500A) removed outlier: 8.546A pdb=" N ASN C 61 " --> pdb=" O TYR C 269 " (cutoff:3.500A) removed outlier: 7.182A pdb=" N TYR C 269 " --> pdb=" O ASN C 61 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N THR C 63 " --> pdb=" O VAL C 267 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N VAL C 267 " --> pdb=" O THR C 63 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N PHE C 65 " --> pdb=" O TYR C 265 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N TYR C 265 " --> pdb=" O PHE C 65 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N SER C 205 " --> pdb=" O PRO C 225 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 84 through 85 removed outlier: 6.385A pdb=" N VAL C 126 " --> pdb=" O VAL C 171 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N VAL C 171 " --> pdb=" O VAL C 126 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N ILE C 128 " --> pdb=" O GLU C 169 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLU C 169 " --> pdb=" O ILE C 128 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N VAL C 130 " --> pdb=" O THR C 167 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'C' and resid 152 through 160 removed outlier: 3.696A pdb=" N MET C 153 " --> pdb=" O TYR C 144 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N GLY C 142 " --> pdb=" O SER C 155 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N PHE C 157 " --> pdb=" O PHE C 140 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N PHE C 140 " --> pdb=" O PHE C 157 " (cutoff:3.500A) removed outlier: 6.077A pdb=" N VAL C 159 " --> pdb=" O ASP C 138 " (cutoff:3.500A) removed outlier: 7.132A pdb=" N ASP C 138 " --> pdb=" O VAL C 159 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 275 through 279 removed outlier: 4.234A pdb=" N ASP C 287 " --> pdb=" O LYS C 278 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 311 through 314 Processing sheet with id=AE4, first strand: chain 'C' and resid 354 through 358 removed outlier: 3.596A pdb=" N VAL C 395 " --> pdb=" O ILE C 358 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N VAL C 395 " --> pdb=" O SER C 514 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N SER C 514 " --> pdb=" O VAL C 395 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N ALA C 397 " --> pdb=" O VAL C 512 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N VAL C 512 " --> pdb=" O ALA C 397 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N SER C 399 " --> pdb=" O VAL C 510 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N VAL C 510 " --> pdb=" O SER C 399 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N VAL C 401 " --> pdb=" O TYR C 508 " (cutoff:3.500A) removed outlier: 6.314A pdb=" N TYR C 508 " --> pdb=" O VAL C 401 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'C' and resid 452 through 454 Processing sheet with id=AE6, first strand: chain 'C' and resid 539 through 543 removed outlier: 5.911A pdb=" N ASP C 574 " --> pdb=" O ILE C 587 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N GLY C 566 " --> pdb=" O ASP C 574 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'C' and resid 654 through 655 removed outlier: 6.082A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.746A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN C 675 " --> pdb=" O SER C 691 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N SER C 673 " --> pdb=" O ILE C 693 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N TYR C 695 " --> pdb=" O CYS C 671 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N CYS C 671 " --> pdb=" O TYR C 695 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'C' and resid 711 through 712 removed outlier: 3.504A pdb=" N PHE C1075 " --> pdb=" O ILE C 712 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N THR C1076 " --> pdb=" O SER C1097 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'C' and resid 718 through 722 removed outlier: 3.727A pdb=" N THR C 719 " --> pdb=" O VAL C1068 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N VAL C1068 " --> pdb=" O THR C 719 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N SER C 721 " --> pdb=" O THR C1066 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'C' and resid 718 through 722 removed outlier: 3.727A pdb=" N THR C 719 " --> pdb=" O VAL C1068 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N VAL C1068 " --> pdb=" O THR C 719 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N SER C 721 " --> pdb=" O THR C1066 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALA C1056 " --> pdb=" O GLY C1059 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N MET C1050 " --> pdb=" O VAL C1065 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N TYR C1067 " --> pdb=" O HIS C1048 " (cutoff:3.500A) removed outlier: 5.598A pdb=" N HIS C1048 " --> pdb=" O TYR C1067 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'C' and resid 734 through 736 Processing sheet with id=AF3, first strand: chain 'C' and resid 1120 through 1122 909 hydrogen bonds defined for protein. 2472 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: 11.13 Time building geometry restraints manager: 10.42 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.35: 8133 1.35 - 1.46: 6151 1.46 - 1.58: 11247 1.58 - 1.70: 0 1.70 - 1.82: 147 Bond restraints: 25678 Sorted by residual: bond pdb=" C PRO A 986 " pdb=" N PRO A 987 " ideal model delta sigma weight residual 1.334 1.364 -0.030 2.34e-02 1.83e+03 1.68e+00 bond pdb=" C MET A 177 " pdb=" O MET A 177 " ideal model delta sigma weight residual 1.227 1.235 -0.008 7.80e-03 1.64e+04 1.07e+00 bond pdb=" CA ASN B 211 " pdb=" C ASN B 211 " ideal model delta sigma weight residual 1.533 1.523 0.010 9.60e-03 1.09e+04 1.06e+00 bond pdb=" N PHE B 329 " pdb=" CA PHE B 329 " ideal model delta sigma weight residual 1.457 1.471 -0.014 1.41e-02 5.03e+03 1.02e+00 bond pdb=" CA ARG A 102 " pdb=" C ARG A 102 " ideal model delta sigma weight residual 1.517 1.523 -0.006 6.30e-03 2.52e+04 9.93e-01 ... (remaining 25673 not shown) Histogram of bond angle deviations from ideal: 100.64 - 107.31: 823 107.31 - 113.98: 14249 113.98 - 120.66: 10053 120.66 - 127.33: 9594 127.33 - 134.00: 222 Bond angle restraints: 34941 Sorted by residual: angle pdb=" CA ALA C 344 " pdb=" C ALA C 344 " pdb=" N THR C 345 " ideal model delta sigma weight residual 119.56 116.93 2.63 5.80e-01 2.97e+00 2.06e+01 angle pdb=" N ILE A 973 " pdb=" CA ILE A 973 " pdb=" C ILE A 973 " ideal model delta sigma weight residual 113.53 109.33 4.20 9.80e-01 1.04e+00 1.84e+01 angle pdb=" C MET A 177 " pdb=" CA MET A 177 " pdb=" CB MET A 177 " ideal model delta sigma weight residual 116.54 110.78 5.76 1.46e+00 4.69e-01 1.56e+01 angle pdb=" C ASP B 215 " pdb=" CA ASP B 215 " pdb=" CB ASP B 215 " ideal model delta sigma weight residual 115.89 110.76 5.13 1.32e+00 5.74e-01 1.51e+01 angle pdb=" C ASP C 215 " pdb=" CA ASP C 215 " pdb=" CB ASP C 215 " ideal model delta sigma weight residual 115.89 110.83 5.06 1.32e+00 5.74e-01 1.47e+01 ... (remaining 34936 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.59: 15035 17.59 - 35.18: 269 35.18 - 52.77: 15 52.77 - 70.36: 1 70.36 - 87.94: 3 Dihedral angle restraints: 15323 sinusoidal: 5987 harmonic: 9336 Sorted by residual: dihedral pdb=" N PHE B 329 " pdb=" C PHE B 329 " pdb=" CA PHE B 329 " pdb=" CB PHE B 329 " ideal model delta harmonic sigma weight residual 122.80 132.21 -9.41 0 2.50e+00 1.60e-01 1.42e+01 dihedral pdb=" C PHE B 329 " pdb=" N PHE B 329 " pdb=" CA PHE B 329 " pdb=" CB PHE B 329 " ideal model delta harmonic sigma weight residual -122.60 -131.02 8.42 0 2.50e+00 1.60e-01 1.13e+01 dihedral pdb=" SG CYS C 391 " pdb=" CB CYS C 525 " pdb=" SG CYS C 525 " pdb=" CA CYS C 525 " ideal model delta sinusoidal sigma weight residual -73.00 -20.00 -53.00 1 2.00e+01 2.50e-03 9.56e+00 ... (remaining 15320 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.069: 3576 0.069 - 0.138: 376 0.138 - 0.207: 0 0.207 - 0.276: 0 0.276 - 0.345: 1 Chirality restraints: 3953 Sorted by residual: chirality pdb=" CA PHE B 329 " pdb=" N PHE B 329 " pdb=" C PHE B 329 " pdb=" CB PHE B 329 " both_signs ideal model delta sigma weight residual False 2.51 2.17 0.34 2.00e-01 2.50e+01 2.97e+00 chirality pdb=" CA ILE C 664 " pdb=" N ILE C 664 " pdb=" C ILE C 664 " pdb=" CB ILE C 664 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.13 2.00e-01 2.50e+01 4.37e-01 chirality pdb=" CA ILE A 664 " pdb=" N ILE A 664 " pdb=" C ILE A 664 " pdb=" CB ILE A 664 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.13e-01 ... (remaining 3950 not shown) Planarity restraints: 4539 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP A 985 " 0.022 5.00e-02 4.00e+02 3.40e-02 1.85e+00 pdb=" N PRO A 986 " -0.059 5.00e-02 4.00e+02 pdb=" CA PRO A 986 " 0.018 5.00e-02 4.00e+02 pdb=" CD PRO A 986 " 0.019 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP B 985 " -0.022 5.00e-02 4.00e+02 3.33e-02 1.77e+00 pdb=" N PRO B 986 " 0.058 5.00e-02 4.00e+02 pdb=" CA PRO B 986 " -0.017 5.00e-02 4.00e+02 pdb=" CD PRO B 986 " -0.018 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP C 985 " -0.021 5.00e-02 4.00e+02 3.22e-02 1.66e+00 pdb=" N PRO C 986 " 0.056 5.00e-02 4.00e+02 pdb=" CA PRO C 986 " -0.017 5.00e-02 4.00e+02 pdb=" CD PRO C 986 " -0.018 5.00e-02 4.00e+02 ... (remaining 4536 not shown) Histogram of nonbonded interaction distances: 2.23 - 2.76: 3633 2.76 - 3.30: 22256 3.30 - 3.83: 39472 3.83 - 4.37: 43811 4.37 - 4.90: 79501 Nonbonded interactions: 188673 Sorted by model distance: nonbonded pdb=" O VAL A 130 " pdb=" OG1 THR A 167 " model vdw 2.231 2.440 nonbonded pdb=" OE1 GLU C1031 " pdb=" NH1 ARG C1039 " model vdw 2.297 2.520 nonbonded pdb=" OG1 THR C1076 " pdb=" OG SER C1097 " model vdw 2.305 2.440 nonbonded pdb=" OE2 GLU A1031 " pdb=" NH2 ARG C1039 " model vdw 2.305 2.520 nonbonded pdb=" OH TYR C 37 " pdb=" O LEU C 54 " model vdw 2.306 2.440 ... (remaining 188668 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and (resid 14 through 827 or resid 851 through 1146)) selection = (chain 'B' and (resid 14 through 617 or resid 641 through 827 or resid 851 throu \ gh 1146)) selection = chain 'C' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue 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: 5.300 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.000 Extract box with map and model: 15.150 Check model and map are aligned: 0.370 Set scattering table: 0.230 Process input model: 69.010 Find NCS groups from input model: 1.870 Set up NCS constraints: 0.090 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:3.020 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 95.040 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7440 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 : 0.001 0.030 25678 Z= 0.091 Angle : 0.414 8.387 34941 Z= 0.244 Chirality : 0.039 0.345 3953 Planarity : 0.003 0.034 4539 Dihedral : 5.801 87.945 9191 Min Nonbonded Distance : 2.231 Molprobity Statistics. All-atom Clashscore : 3.83 Ramachandran Plot: Outliers : 0.50 % Allowed : 12.36 % Favored : 87.13 % Rotamer: Outliers : 1.00 % Allowed : 3.07 % Favored : 95.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.52 (0.14), residues: 3171 helix: 1.00 (0.21), residues: 607 sheet: -0.84 (0.20), residues: 626 loop : -3.06 (0.12), residues: 1938 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.000 TRP A 436 HIS 0.001 0.000 HIS B1048 PHE 0.006 0.000 PHE A 157 TYR 0.009 0.000 TYR B 204 ARG 0.002 0.000 ARG A 357 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6342 Ramachandran restraints generated. 3171 Oldfield, 0 Emsley, 3171 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6342 Ramachandran restraints generated. 3171 Oldfield, 0 Emsley, 3171 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 502 residues out of total 2805 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 474 time to evaluate : 3.000 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 166 CYS cc_start: 0.5858 (OUTLIER) cc_final: 0.4332 (t) REVERT: A 206 LYS cc_start: 0.6346 (OUTLIER) cc_final: 0.5831 (mmmm) REVERT: A 300 LYS cc_start: 0.8576 (mttm) cc_final: 0.8358 (mtpp) REVERT: A 402 ILE cc_start: 0.8658 (pt) cc_final: 0.8145 (pt) REVERT: A 734 THR cc_start: 0.8611 (p) cc_final: 0.8390 (p) REVERT: A 968 SER cc_start: 0.9027 (m) cc_final: 0.8725 (t) REVERT: B 117 LEU cc_start: 0.9647 (tp) cc_final: 0.9108 (mp) REVERT: B 200 TYR cc_start: 0.9002 (m-80) cc_final: 0.8602 (m-80) REVERT: B 301 CYS cc_start: 0.7732 (OUTLIER) cc_final: 0.7400 (m) REVERT: B 970 PHE cc_start: 0.8277 (m-10) cc_final: 0.7790 (m-10) REVERT: C 40 ASP cc_start: 0.8300 (p0) cc_final: 0.7840 (p0) REVERT: C 42 VAL cc_start: 0.8697 (t) cc_final: 0.8220 (p) REVERT: C 198 ASP cc_start: 0.7963 (m-30) cc_final: 0.7665 (m-30) REVERT: C 354 ASN cc_start: 0.8565 (t0) cc_final: 0.8135 (p0) REVERT: C 460 ASN cc_start: 0.8753 (m-40) cc_final: 0.7873 (t0) REVERT: C 855 PHE cc_start: 0.7480 (m-10) cc_final: 0.7230 (m-80) REVERT: C 1030 SER cc_start: 0.7658 (m) cc_final: 0.7181 (p) outliers start: 28 outliers final: 3 residues processed: 498 average time/residue: 0.3898 time to fit residues: 296.2471 Evaluate side-chains 249 residues out of total 2805 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 243 time to evaluate : 2.952 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 166 CYS Chi-restraints excluded: chain A residue 206 LYS Chi-restraints excluded: chain A residue 356 LYS Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain C residue 210 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 319 random chunks: chunk 269 optimal weight: 6.9990 chunk 241 optimal weight: 0.6980 chunk 134 optimal weight: 1.9990 chunk 82 optimal weight: 3.9990 chunk 163 optimal weight: 1.9990 chunk 129 optimal weight: 8.9990 chunk 250 optimal weight: 2.9990 chunk 96 optimal weight: 4.9990 chunk 152 optimal weight: 20.0000 chunk 186 optimal weight: 5.9990 chunk 289 optimal weight: 4.9990 overall best weight: 2.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 17 ASN ** A 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 134 GLN A 149 ASN A 173 GLN A 185 ASN A 211 ASN A 321 GLN ** A 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 414 GLN A 613 GLN A 675 GLN A 690 GLN A 787 GLN A 907 ASN A 920 GLN A 935 GLN A1005 GLN A1036 GLN A1054 GLN A1064 HIS A1098 ASN A1106 GLN A1125 ASN A1142 GLN B 14 GLN B 52 GLN B 61 ASN B 69 HIS B 115 GLN B 211 ASN B 218 GLN B 239 GLN B 271 GLN ** B 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 321 GLN B 414 GLN B 540 ASN B 613 GLN B 690 GLN B 787 GLN B 920 GLN B 925 ASN B 935 GLN B 954 GLN ** B 957 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1011 GLN B1064 HIS B1071 GLN B1106 GLN C 14 GLN C 17 ASN C 23 GLN C 52 GLN C 61 ASN C 115 GLN C 146 HIS C 218 GLN C 271 GLN C 314 GLN C 370 ASN C 422 ASN C 519 HIS C 613 GLN C 675 GLN C 784 GLN C 853 GLN C 907 ASN C 920 GLN C 935 GLN C 954 GLN C1005 GLN C1011 GLN C1054 GLN ** C1064 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C1071 GLN Total number of N/Q/H flips: 71 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8051 moved from start: 0.3469 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.153 25678 Z= 0.383 Angle : 0.698 12.461 34941 Z= 0.360 Chirality : 0.045 0.230 3953 Planarity : 0.004 0.045 4539 Dihedral : 3.946 55.861 3451 Min Nonbonded Distance : 2.036 Molprobity Statistics. All-atom Clashscore : 9.18 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.40 % Favored : 93.57 % Rotamer: Outliers : 2.85 % Allowed : 9.34 % Favored : 87.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.74 (0.14), residues: 3171 helix: 1.49 (0.21), residues: 636 sheet: -0.32 (0.20), residues: 685 loop : -2.63 (0.12), residues: 1850 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP C 104 HIS 0.010 0.002 HIS C1064 PHE 0.028 0.002 PHE C 782 TYR 0.026 0.002 TYR C 396 ARG 0.012 0.001 ARG A 346 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6342 Ramachandran restraints generated. 3171 Oldfield, 0 Emsley, 3171 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6342 Ramachandran restraints generated. 3171 Oldfield, 0 Emsley, 3171 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 283 residues out of total 2805 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 80 poor density : 203 time to evaluate : 2.388 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 206 LYS cc_start: 0.7332 (OUTLIER) cc_final: 0.6367 (mmmm) REVERT: A 270 LEU cc_start: 0.9332 (mp) cc_final: 0.9100 (mp) REVERT: A 402 ILE cc_start: 0.8288 (pt) cc_final: 0.8082 (pt) REVERT: A 964 LYS cc_start: 0.9515 (OUTLIER) cc_final: 0.9082 (ttpp) REVERT: B 118 LEU cc_start: 0.8781 (tp) cc_final: 0.8439 (mp) REVERT: B 200 TYR cc_start: 0.9200 (m-80) cc_final: 0.8706 (m-80) REVERT: B 269 TYR cc_start: 0.7820 (m-80) cc_final: 0.7577 (m-80) REVERT: B 301 CYS cc_start: 0.7764 (OUTLIER) cc_final: 0.7415 (m) REVERT: C 40 ASP cc_start: 0.8527 (p0) cc_final: 0.8203 (p0) REVERT: C 141 LEU cc_start: 0.9214 (OUTLIER) cc_final: 0.8851 (tt) REVERT: C 238 PHE cc_start: 0.8365 (p90) cc_final: 0.7652 (p90) REVERT: C 242 LEU cc_start: 0.8658 (mm) cc_final: 0.8166 (tp) REVERT: C 338 PHE cc_start: 0.8239 (m-10) cc_final: 0.8014 (m-10) REVERT: C 354 ASN cc_start: 0.8685 (t0) cc_final: 0.8168 (p0) REVERT: C 460 ASN cc_start: 0.8998 (m-40) cc_final: 0.8282 (t0) REVERT: C 959 LEU cc_start: 0.8727 (mt) cc_final: 0.8347 (mt) REVERT: C 1029 MET cc_start: 0.8632 (tpp) cc_final: 0.8356 (ttm) REVERT: C 1107 ARG cc_start: 0.8084 (OUTLIER) cc_final: 0.7827 (mtt180) outliers start: 80 outliers final: 45 residues processed: 263 average time/residue: 0.3545 time to fit residues: 148.2558 Evaluate side-chains 195 residues out of total 2805 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 145 time to evaluate : 2.690 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 ASP Chi-restraints excluded: chain A residue 200 TYR Chi-restraints excluded: chain A residue 206 LYS Chi-restraints excluded: chain A residue 215 ASP Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 258 TRP Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain A residue 303 LEU Chi-restraints excluded: chain A residue 304 LYS Chi-restraints excluded: chain A residue 346 ARG Chi-restraints excluded: chain A residue 517 LEU Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 736 VAL Chi-restraints excluded: chain A residue 963 VAL Chi-restraints excluded: chain A residue 964 LYS Chi-restraints excluded: chain A residue 1021 SER Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain B residue 36 VAL Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 296 LEU Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 592 PHE Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 770 ILE Chi-restraints excluded: chain B residue 870 ILE Chi-restraints excluded: chain B residue 881 THR Chi-restraints excluded: chain B residue 938 LEU Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1028 LYS Chi-restraints excluded: chain C residue 51 THR Chi-restraints excluded: chain C residue 141 LEU Chi-restraints excluded: chain C residue 210 ILE Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 307 THR Chi-restraints excluded: chain C residue 345 THR Chi-restraints excluded: chain C residue 427 ASP Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 592 PHE Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 611 LEU Chi-restraints excluded: chain C residue 734 THR Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 805 ILE Chi-restraints excluded: chain C residue 881 THR Chi-restraints excluded: chain C residue 1107 ARG Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 319 random chunks: chunk 160 optimal weight: 0.9980 chunk 89 optimal weight: 2.9990 chunk 241 optimal weight: 0.8980 chunk 197 optimal weight: 4.9990 chunk 79 optimal weight: 1.9990 chunk 290 optimal weight: 7.9990 chunk 313 optimal weight: 0.0040 chunk 258 optimal weight: 0.9990 chunk 287 optimal weight: 0.3980 chunk 98 optimal weight: 0.9980 chunk 232 optimal weight: 10.0000 overall best weight: 0.6592 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 331 ASN A 394 ASN A 564 GLN ** B 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 965 GLN ** C1064 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8016 moved from start: 0.3664 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.058 25678 Z= 0.152 Angle : 0.507 13.598 34941 Z= 0.252 Chirality : 0.041 0.159 3953 Planarity : 0.003 0.045 4539 Dihedral : 3.435 56.225 3446 Min Nonbonded Distance : 2.087 Molprobity Statistics. All-atom Clashscore : 6.94 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.12 % Favored : 93.85 % Rotamer: Outliers : 2.35 % Allowed : 10.55 % Favored : 87.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.27 (0.15), residues: 3171 helix: 2.13 (0.22), residues: 631 sheet: 0.10 (0.21), residues: 645 loop : -2.42 (0.12), residues: 1895 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP C 436 HIS 0.004 0.001 HIS C 207 PHE 0.013 0.001 PHE B 429 TYR 0.020 0.001 TYR C 396 ARG 0.005 0.000 ARG C1014 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6342 Ramachandran restraints generated. 3171 Oldfield, 0 Emsley, 3171 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6342 Ramachandran restraints generated. 3171 Oldfield, 0 Emsley, 3171 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 228 residues out of total 2805 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 66 poor density : 162 time to evaluate : 2.929 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 118 LEU cc_start: 0.9307 (OUTLIER) cc_final: 0.9019 (mp) REVERT: A 206 LYS cc_start: 0.6580 (OUTLIER) cc_final: 0.6217 (mmmm) REVERT: A 270 LEU cc_start: 0.9254 (mp) cc_final: 0.8977 (mp) REVERT: A 964 LYS cc_start: 0.9513 (OUTLIER) cc_final: 0.9144 (ttpp) REVERT: B 117 LEU cc_start: 0.9491 (tt) cc_final: 0.8746 (mp) REVERT: B 118 LEU cc_start: 0.8698 (tp) cc_final: 0.8395 (mp) REVERT: B 141 LEU cc_start: 0.9371 (mt) cc_final: 0.8471 (tt) REVERT: B 200 TYR cc_start: 0.9173 (m-80) cc_final: 0.8639 (m-80) REVERT: B 223 LEU cc_start: 0.8020 (OUTLIER) cc_final: 0.7765 (mm) REVERT: B 269 TYR cc_start: 0.7732 (m-80) cc_final: 0.7532 (m-80) REVERT: B 301 CYS cc_start: 0.7655 (OUTLIER) cc_final: 0.7328 (m) REVERT: B 592 PHE cc_start: 0.3492 (OUTLIER) cc_final: 0.3255 (m-80) REVERT: C 40 ASP cc_start: 0.8623 (p0) cc_final: 0.8309 (p0) REVERT: C 141 LEU cc_start: 0.9127 (OUTLIER) cc_final: 0.8763 (tt) REVERT: C 238 PHE cc_start: 0.8351 (p90) cc_final: 0.7682 (p90) REVERT: C 242 LEU cc_start: 0.8624 (mm) cc_final: 0.8098 (tp) REVERT: C 354 ASN cc_start: 0.8700 (t0) cc_final: 0.8195 (p0) REVERT: C 456 PHE cc_start: 0.7599 (t80) cc_final: 0.7243 (t80) REVERT: C 460 ASN cc_start: 0.9046 (m-40) cc_final: 0.8308 (t0) REVERT: C 855 PHE cc_start: 0.7760 (m-10) cc_final: 0.7522 (m-80) REVERT: C 959 LEU cc_start: 0.8799 (mt) cc_final: 0.8379 (mt) REVERT: C 984 LEU cc_start: 0.7969 (mm) cc_final: 0.7268 (tp) REVERT: C 1107 ARG cc_start: 0.8275 (OUTLIER) cc_final: 0.7852 (mtt180) outliers start: 66 outliers final: 40 residues processed: 217 average time/residue: 0.3345 time to fit residues: 118.9549 Evaluate side-chains 186 residues out of total 2805 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 138 time to evaluate : 3.132 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 ASP Chi-restraints excluded: chain A residue 88 ASP Chi-restraints excluded: chain A residue 118 LEU Chi-restraints excluded: chain A residue 200 TYR Chi-restraints excluded: chain A residue 206 LYS Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 258 TRP Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain A residue 304 LYS Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 483 VAL Chi-restraints excluded: chain A residue 495 TYR Chi-restraints excluded: chain A residue 517 LEU Chi-restraints excluded: chain A residue 538 CYS Chi-restraints excluded: chain A residue 597 VAL Chi-restraints excluded: chain A residue 614 ASP Chi-restraints excluded: chain A residue 869 MET Chi-restraints excluded: chain A residue 964 LYS Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain B residue 36 VAL Chi-restraints excluded: chain B residue 47 VAL Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 223 LEU Chi-restraints excluded: chain B residue 296 LEU Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 505 TYR Chi-restraints excluded: chain B residue 592 PHE Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 770 ILE Chi-restraints excluded: chain B residue 938 LEU Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 51 THR Chi-restraints excluded: chain C residue 141 LEU Chi-restraints excluded: chain C residue 210 ILE Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 345 THR Chi-restraints excluded: chain C residue 427 ASP Chi-restraints excluded: chain C residue 547 THR Chi-restraints excluded: chain C residue 611 LEU Chi-restraints excluded: chain C residue 734 THR Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 791 THR Chi-restraints excluded: chain C residue 1030 SER Chi-restraints excluded: chain C residue 1107 ARG Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 319 random chunks: chunk 286 optimal weight: 5.9990 chunk 218 optimal weight: 4.9990 chunk 150 optimal weight: 9.9990 chunk 32 optimal weight: 2.9990 chunk 138 optimal weight: 5.9990 chunk 194 optimal weight: 2.9990 chunk 291 optimal weight: 3.9990 chunk 308 optimal weight: 3.9990 chunk 152 optimal weight: 40.0000 chunk 276 optimal weight: 0.2980 chunk 83 optimal weight: 0.0040 overall best weight: 2.0598 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 66 HIS ** A 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 125 ASN ** A 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1108 ASN B 66 HIS B 69 HIS ** B 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 540 ASN ** B 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 955 ASN B1083 HIS C 66 HIS C 536 ASN C 710 ASN C 764 ASN C1058 HIS ** C1064 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8221 moved from start: 0.4913 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.128 25678 Z= 0.332 Angle : 0.622 10.889 34941 Z= 0.319 Chirality : 0.043 0.152 3953 Planarity : 0.004 0.045 4539 Dihedral : 4.049 59.212 3446 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 9.89 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.12 % Favored : 93.85 % Rotamer: Outliers : 3.53 % Allowed : 10.02 % Favored : 86.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.21 (0.14), residues: 3171 helix: 1.69 (0.21), residues: 631 sheet: 0.22 (0.20), residues: 675 loop : -2.25 (0.13), residues: 1865 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP C 436 HIS 0.008 0.002 HIS A1064 PHE 0.030 0.002 PHE C 782 TYR 0.021 0.002 TYR C 396 ARG 0.007 0.001 ARG A 44 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6342 Ramachandran restraints generated. 3171 Oldfield, 0 Emsley, 3171 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6342 Ramachandran restraints generated. 3171 Oldfield, 0 Emsley, 3171 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 235 residues out of total 2805 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 99 poor density : 136 time to evaluate : 2.992 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 270 LEU cc_start: 0.9250 (mp) cc_final: 0.9003 (mp) REVERT: A 964 LYS cc_start: 0.9506 (OUTLIER) cc_final: 0.9120 (ttpp) REVERT: B 99 ASN cc_start: 0.7438 (OUTLIER) cc_final: 0.7238 (m110) REVERT: B 141 LEU cc_start: 0.9410 (OUTLIER) cc_final: 0.8517 (tt) REVERT: B 200 TYR cc_start: 0.9295 (m-80) cc_final: 0.8731 (m-80) REVERT: B 223 LEU cc_start: 0.8065 (OUTLIER) cc_final: 0.7848 (mm) REVERT: B 228 ASP cc_start: 0.9161 (OUTLIER) cc_final: 0.8633 (t0) REVERT: C 141 LEU cc_start: 0.9097 (OUTLIER) cc_final: 0.8665 (tt) REVERT: C 238 PHE cc_start: 0.8472 (p90) cc_final: 0.7680 (p90) REVERT: C 354 ASN cc_start: 0.8860 (t0) cc_final: 0.8557 (m110) REVERT: C 456 PHE cc_start: 0.7917 (t80) cc_final: 0.7448 (t80) REVERT: C 460 ASN cc_start: 0.9007 (m-40) cc_final: 0.8120 (t0) REVERT: C 855 PHE cc_start: 0.7943 (m-10) cc_final: 0.7601 (m-80) REVERT: C 1107 ARG cc_start: 0.8358 (OUTLIER) cc_final: 0.8053 (mtt180) outliers start: 99 outliers final: 61 residues processed: 219 average time/residue: 0.3450 time to fit residues: 127.1188 Evaluate side-chains 183 residues out of total 2805 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 115 time to evaluate : 2.575 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 ASP Chi-restraints excluded: chain A residue 81 ASN Chi-restraints excluded: chain A residue 118 LEU Chi-restraints excluded: chain A residue 200 TYR Chi-restraints excluded: chain A residue 206 LYS Chi-restraints excluded: chain A residue 215 ASP Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 258 TRP Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain A residue 304 LYS Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 483 VAL Chi-restraints excluded: chain A residue 495 TYR Chi-restraints excluded: chain A residue 517 LEU Chi-restraints excluded: chain A residue 597 VAL Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 614 ASP Chi-restraints excluded: chain A residue 745 ASP Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 963 VAL Chi-restraints excluded: chain A residue 964 LYS Chi-restraints excluded: chain A residue 994 ASP Chi-restraints excluded: chain B residue 36 VAL Chi-restraints excluded: chain B residue 99 ASN Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 223 LEU Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 296 LEU Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 380 TYR Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 770 ILE Chi-restraints excluded: chain B residue 881 THR Chi-restraints excluded: chain B residue 938 LEU Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 51 THR Chi-restraints excluded: chain C residue 56 LEU Chi-restraints excluded: chain C residue 81 ASN Chi-restraints excluded: chain C residue 141 LEU Chi-restraints excluded: chain C residue 198 ASP Chi-restraints excluded: chain C residue 210 ILE Chi-restraints excluded: chain C residue 307 THR Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 427 ASP Chi-restraints excluded: chain C residue 547 THR Chi-restraints excluded: chain C residue 573 THR Chi-restraints excluded: chain C residue 581 THR Chi-restraints excluded: chain C residue 592 PHE Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 611 LEU Chi-restraints excluded: chain C residue 734 THR Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 791 THR Chi-restraints excluded: chain C residue 805 ILE Chi-restraints excluded: chain C residue 865 LEU Chi-restraints excluded: chain C residue 881 THR Chi-restraints excluded: chain C residue 1030 SER Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1092 GLU Chi-restraints excluded: chain C residue 1107 ARG Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 319 random chunks: chunk 256 optimal weight: 0.6980 chunk 175 optimal weight: 1.9990 chunk 4 optimal weight: 7.9990 chunk 229 optimal weight: 10.0000 chunk 127 optimal weight: 8.9990 chunk 263 optimal weight: 20.0000 chunk 213 optimal weight: 10.0000 chunk 0 optimal weight: 20.0000 chunk 157 optimal weight: 3.9990 chunk 276 optimal weight: 6.9990 chunk 77 optimal weight: 0.8980 overall best weight: 2.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 14 GLN A 49 HIS ** A 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 188 ASN A 207 HIS A 271 GLN ** A 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 872 GLN B 69 HIS B 125 ASN ** B 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 360 ASN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 580 GLN C 450 ASN ** C 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1064 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8309 moved from start: 0.5822 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.137 25678 Z= 0.415 Angle : 0.657 11.334 34941 Z= 0.340 Chirality : 0.044 0.155 3953 Planarity : 0.004 0.048 4539 Dihedral : 4.413 52.896 3446 Min Nonbonded Distance : 2.108 Molprobity Statistics. All-atom Clashscore : 11.90 Ramachandran Plot: Outliers : 0.03 % Allowed : 5.96 % Favored : 94.01 % Rotamer: Outliers : 3.78 % Allowed : 10.87 % Favored : 85.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.28 (0.14), residues: 3171 helix: 1.47 (0.21), residues: 629 sheet: 0.11 (0.20), residues: 682 loop : -2.20 (0.13), residues: 1860 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP A1102 HIS 0.010 0.002 HIS A1064 PHE 0.027 0.002 PHE A 392 TYR 0.021 0.002 TYR C 396 ARG 0.012 0.001 ARG A 44 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6342 Ramachandran restraints generated. 3171 Oldfield, 0 Emsley, 3171 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6342 Ramachandran restraints generated. 3171 Oldfield, 0 Emsley, 3171 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 218 residues out of total 2805 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 106 poor density : 112 time to evaluate : 2.773 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 270 LEU cc_start: 0.9271 (mp) cc_final: 0.9059 (mp) REVERT: A 964 LYS cc_start: 0.9469 (OUTLIER) cc_final: 0.9086 (ttpp) REVERT: B 141 LEU cc_start: 0.9367 (OUTLIER) cc_final: 0.8439 (tt) REVERT: B 200 TYR cc_start: 0.9404 (m-80) cc_final: 0.8698 (m-80) REVERT: C 238 PHE cc_start: 0.8484 (p90) cc_final: 0.7622 (p90) REVERT: C 456 PHE cc_start: 0.8334 (OUTLIER) cc_final: 0.7727 (t80) REVERT: C 460 ASN cc_start: 0.9042 (m-40) cc_final: 0.8755 (m-40) REVERT: C 855 PHE cc_start: 0.8001 (m-10) cc_final: 0.7551 (m-80) REVERT: C 1107 ARG cc_start: 0.8408 (OUTLIER) cc_final: 0.8185 (mtt180) outliers start: 106 outliers final: 75 residues processed: 204 average time/residue: 0.3153 time to fit residues: 109.0684 Evaluate side-chains 177 residues out of total 2805 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 98 time to evaluate : 3.174 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 GLN Chi-restraints excluded: chain A residue 53 ASP Chi-restraints excluded: chain A residue 79 PHE Chi-restraints excluded: chain A residue 189 LEU Chi-restraints excluded: chain A residue 200 TYR Chi-restraints excluded: chain A residue 206 LYS Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 258 TRP Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 483 VAL Chi-restraints excluded: chain A residue 495 TYR Chi-restraints excluded: chain A residue 531 THR Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 597 VAL Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 745 ASP Chi-restraints excluded: chain A residue 778 THR Chi-restraints excluded: chain A residue 869 MET Chi-restraints excluded: chain A residue 872 GLN Chi-restraints excluded: chain A residue 931 ILE Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 963 VAL Chi-restraints excluded: chain A residue 964 LYS Chi-restraints excluded: chain A residue 994 ASP Chi-restraints excluded: chain B residue 36 VAL Chi-restraints excluded: chain B residue 65 PHE Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 118 LEU Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 221 SER Chi-restraints excluded: chain B residue 296 LEU Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 380 TYR Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 576 VAL Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 770 ILE Chi-restraints excluded: chain B residue 781 VAL Chi-restraints excluded: chain B residue 881 THR Chi-restraints excluded: chain B residue 938 LEU Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 980 ILE Chi-restraints excluded: chain B residue 1028 LYS Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 51 THR Chi-restraints excluded: chain C residue 56 LEU Chi-restraints excluded: chain C residue 81 ASN Chi-restraints excluded: chain C residue 141 LEU Chi-restraints excluded: chain C residue 198 ASP Chi-restraints excluded: chain C residue 210 ILE Chi-restraints excluded: chain C residue 307 THR Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 345 THR Chi-restraints excluded: chain C residue 427 ASP Chi-restraints excluded: chain C residue 456 PHE Chi-restraints excluded: chain C residue 547 THR Chi-restraints excluded: chain C residue 573 THR Chi-restraints excluded: chain C residue 592 PHE Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 611 LEU Chi-restraints excluded: chain C residue 734 THR Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 767 LEU Chi-restraints excluded: chain C residue 791 THR Chi-restraints excluded: chain C residue 805 ILE Chi-restraints excluded: chain C residue 881 THR Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 1030 SER Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1107 ARG Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 319 random chunks: chunk 103 optimal weight: 0.8980 chunk 277 optimal weight: 0.7980 chunk 60 optimal weight: 0.8980 chunk 181 optimal weight: 1.9990 chunk 76 optimal weight: 0.7980 chunk 308 optimal weight: 0.8980 chunk 256 optimal weight: 10.0000 chunk 142 optimal weight: 9.9990 chunk 25 optimal weight: 3.9990 chunk 102 optimal weight: 0.9980 chunk 162 optimal weight: 6.9990 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 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 450 ASN B 69 HIS ** B 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 957 GLN ** B 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 644 GLN ** C 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1064 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8240 moved from start: 0.5772 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 25678 Z= 0.166 Angle : 0.511 13.308 34941 Z= 0.256 Chirality : 0.042 0.192 3953 Planarity : 0.003 0.042 4539 Dihedral : 3.959 52.058 3446 Min Nonbonded Distance : 2.183 Molprobity Statistics. All-atom Clashscore : 8.19 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.54 % Favored : 95.43 % Rotamer: Outliers : 2.71 % Allowed : 12.66 % Favored : 84.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.96 (0.15), residues: 3171 helix: 1.98 (0.21), residues: 626 sheet: 0.28 (0.20), residues: 660 loop : -2.04 (0.13), residues: 1885 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP C 886 HIS 0.002 0.001 HIS C 519 PHE 0.014 0.001 PHE A 392 TYR 0.016 0.001 TYR C 396 ARG 0.003 0.000 ARG A 158 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6342 Ramachandran restraints generated. 3171 Oldfield, 0 Emsley, 3171 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6342 Ramachandran restraints generated. 3171 Oldfield, 0 Emsley, 3171 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 188 residues out of total 2805 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 76 poor density : 112 time to evaluate : 3.144 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 270 LEU cc_start: 0.9288 (mp) cc_final: 0.9036 (mp) REVERT: A 274 THR cc_start: 0.8585 (m) cc_final: 0.8362 (p) REVERT: A 872 GLN cc_start: 0.8850 (OUTLIER) cc_final: 0.8646 (tm-30) REVERT: A 964 LYS cc_start: 0.9433 (OUTLIER) cc_final: 0.9046 (ttpp) REVERT: B 141 LEU cc_start: 0.9317 (OUTLIER) cc_final: 0.8376 (tt) REVERT: B 200 TYR cc_start: 0.9297 (m-80) cc_final: 0.8644 (m-80) REVERT: C 141 LEU cc_start: 0.9166 (OUTLIER) cc_final: 0.8775 (tt) REVERT: C 238 PHE cc_start: 0.8516 (p90) cc_final: 0.7740 (p90) REVERT: C 456 PHE cc_start: 0.8276 (OUTLIER) cc_final: 0.7637 (t80) REVERT: C 460 ASN cc_start: 0.9108 (m-40) cc_final: 0.8749 (m-40) REVERT: C 855 PHE cc_start: 0.7947 (m-10) cc_final: 0.7589 (m-80) REVERT: C 1107 ARG cc_start: 0.8399 (OUTLIER) cc_final: 0.8048 (mtt180) outliers start: 76 outliers final: 55 residues processed: 176 average time/residue: 0.3279 time to fit residues: 97.9347 Evaluate side-chains 163 residues out of total 2805 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 61 poor density : 102 time to evaluate : 3.112 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 ASP Chi-restraints excluded: chain A residue 118 LEU Chi-restraints excluded: chain A residue 200 TYR Chi-restraints excluded: chain A residue 206 LYS Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 258 TRP Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 483 VAL Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 597 VAL Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 745 ASP Chi-restraints excluded: chain A residue 767 LEU Chi-restraints excluded: chain A residue 859 THR Chi-restraints excluded: chain A residue 872 GLN Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 938 LEU Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 964 LYS Chi-restraints excluded: chain A residue 994 ASP Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain A residue 1118 ASP Chi-restraints excluded: chain B residue 36 VAL Chi-restraints excluded: chain B residue 65 PHE Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 118 LEU Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 296 LEU Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 380 TYR Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 770 ILE Chi-restraints excluded: chain B residue 938 LEU Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1040 VAL Chi-restraints excluded: chain C residue 51 THR Chi-restraints excluded: chain C residue 56 LEU Chi-restraints excluded: chain C residue 141 LEU Chi-restraints excluded: chain C residue 198 ASP Chi-restraints excluded: chain C residue 210 ILE Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 427 ASP Chi-restraints excluded: chain C residue 456 PHE Chi-restraints excluded: chain C residue 547 THR Chi-restraints excluded: chain C residue 573 THR Chi-restraints excluded: chain C residue 611 LEU Chi-restraints excluded: chain C residue 734 THR Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 791 THR Chi-restraints excluded: chain C residue 865 LEU Chi-restraints excluded: chain C residue 1107 ARG Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 319 random chunks: chunk 297 optimal weight: 3.9990 chunk 34 optimal weight: 6.9990 chunk 175 optimal weight: 4.9990 chunk 225 optimal weight: 10.0000 chunk 174 optimal weight: 2.9990 chunk 259 optimal weight: 20.0000 chunk 172 optimal weight: 0.9990 chunk 307 optimal weight: 1.9990 chunk 192 optimal weight: 3.9990 chunk 187 optimal weight: 1.9990 chunk 141 optimal weight: 10.0000 overall best weight: 2.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 872 GLN ** B 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 498 GLN ** B 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 644 GLN ** C 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8313 moved from start: 0.6211 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.117 25678 Z= 0.348 Angle : 0.598 11.799 34941 Z= 0.304 Chirality : 0.043 0.146 3953 Planarity : 0.004 0.045 4539 Dihedral : 4.192 52.465 3446 Min Nonbonded Distance : 2.118 Molprobity Statistics. All-atom Clashscore : 10.57 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.37 % Favored : 93.60 % Rotamer: Outliers : 3.17 % Allowed : 12.26 % Favored : 84.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.01 (0.15), residues: 3171 helix: 1.77 (0.21), residues: 628 sheet: 0.22 (0.20), residues: 697 loop : -2.04 (0.14), residues: 1846 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP C1102 HIS 0.009 0.001 HIS C1064 PHE 0.021 0.001 PHE C 782 TYR 0.019 0.001 TYR B 904 ARG 0.003 0.001 ARG A1091 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6342 Ramachandran restraints generated. 3171 Oldfield, 0 Emsley, 3171 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6342 Ramachandran restraints generated. 3171 Oldfield, 0 Emsley, 3171 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 192 residues out of total 2805 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 89 poor density : 103 time to evaluate : 2.801 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 270 LEU cc_start: 0.9300 (mp) cc_final: 0.9072 (mp) REVERT: A 274 THR cc_start: 0.8819 (m) cc_final: 0.8572 (p) REVERT: A 964 LYS cc_start: 0.9465 (OUTLIER) cc_final: 0.9113 (ttpp) REVERT: B 141 LEU cc_start: 0.9323 (OUTLIER) cc_final: 0.8396 (tt) REVERT: B 200 TYR cc_start: 0.9410 (m-80) cc_final: 0.8731 (m-80) REVERT: C 238 PHE cc_start: 0.8533 (p90) cc_final: 0.7732 (p90) REVERT: C 338 PHE cc_start: 0.8809 (m-10) cc_final: 0.8502 (m-10) REVERT: C 456 PHE cc_start: 0.8360 (OUTLIER) cc_final: 0.7690 (t80) REVERT: C 756 TYR cc_start: 0.6314 (OUTLIER) cc_final: 0.6001 (m-80) REVERT: C 1107 ARG cc_start: 0.8373 (OUTLIER) cc_final: 0.8092 (mtt180) outliers start: 89 outliers final: 70 residues processed: 181 average time/residue: 0.2998 time to fit residues: 92.4265 Evaluate side-chains 168 residues out of total 2805 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 75 poor density : 93 time to evaluate : 2.723 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 53 ASP Chi-restraints excluded: chain A residue 79 PHE Chi-restraints excluded: chain A residue 81 ASN Chi-restraints excluded: chain A residue 118 LEU Chi-restraints excluded: chain A residue 200 TYR Chi-restraints excluded: chain A residue 206 LYS Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 258 TRP Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 483 VAL Chi-restraints excluded: chain A residue 531 THR Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 597 VAL Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 745 ASP Chi-restraints excluded: chain A residue 767 LEU Chi-restraints excluded: chain A residue 859 THR Chi-restraints excluded: chain A residue 931 ILE Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 938 LEU Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 964 LYS Chi-restraints excluded: chain A residue 994 ASP Chi-restraints excluded: chain A residue 1118 ASP Chi-restraints excluded: chain B residue 36 VAL Chi-restraints excluded: chain B residue 118 LEU Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 223 LEU Chi-restraints excluded: chain B residue 296 LEU Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 380 TYR Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 576 VAL Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 656 VAL Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 770 ILE Chi-restraints excluded: chain B residue 881 THR Chi-restraints excluded: chain B residue 938 LEU Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 980 ILE Chi-restraints excluded: chain B residue 1040 VAL Chi-restraints excluded: chain C residue 51 THR Chi-restraints excluded: chain C residue 56 LEU Chi-restraints excluded: chain C residue 101 ILE Chi-restraints excluded: chain C residue 141 LEU Chi-restraints excluded: chain C residue 198 ASP Chi-restraints excluded: chain C residue 210 ILE Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 427 ASP Chi-restraints excluded: chain C residue 456 PHE Chi-restraints excluded: chain C residue 547 THR Chi-restraints excluded: chain C residue 573 THR Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 611 LEU Chi-restraints excluded: chain C residue 734 THR Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 756 TYR Chi-restraints excluded: chain C residue 767 LEU Chi-restraints excluded: chain C residue 791 THR Chi-restraints excluded: chain C residue 865 LEU Chi-restraints excluded: chain C residue 1030 SER Chi-restraints excluded: chain C residue 1107 ARG Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 319 random chunks: chunk 190 optimal weight: 1.9990 chunk 122 optimal weight: 0.0870 chunk 183 optimal weight: 5.9990 chunk 92 optimal weight: 0.6980 chunk 60 optimal weight: 0.8980 chunk 59 optimal weight: 0.4980 chunk 195 optimal weight: 0.7980 chunk 209 optimal weight: 0.9980 chunk 152 optimal weight: 20.0000 chunk 28 optimal weight: 0.6980 chunk 241 optimal weight: 2.9990 overall best weight: 0.5558 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 14 GLN ** A 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 872 GLN B 69 HIS B 282 ASN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 498 GLN ** B 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 125 ASN ** C 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8240 moved from start: 0.6123 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 25678 Z= 0.136 Angle : 0.498 13.774 34941 Z= 0.247 Chirality : 0.041 0.162 3953 Planarity : 0.003 0.040 4539 Dihedral : 3.854 51.170 3446 Min Nonbonded Distance : 2.177 Molprobity Statistics. All-atom Clashscore : 7.73 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.32 % Favored : 95.65 % Rotamer: Outliers : 2.46 % Allowed : 13.12 % Favored : 84.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.74 (0.15), residues: 3171 helix: 2.14 (0.21), residues: 631 sheet: 0.34 (0.20), residues: 704 loop : -1.91 (0.14), residues: 1836 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP C 886 HIS 0.002 0.001 HIS C1064 PHE 0.015 0.001 PHE A 186 TYR 0.015 0.001 TYR A 200 ARG 0.004 0.000 ARG B 355 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6342 Ramachandran restraints generated. 3171 Oldfield, 0 Emsley, 3171 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6342 Ramachandran restraints generated. 3171 Oldfield, 0 Emsley, 3171 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 173 residues out of total 2805 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 104 time to evaluate : 3.191 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 14 GLN cc_start: 0.3975 (OUTLIER) cc_final: 0.3753 (pp30) REVERT: A 153 MET cc_start: 0.8388 (pmm) cc_final: 0.8068 (pmm) REVERT: A 223 LEU cc_start: 0.8454 (mp) cc_final: 0.7800 (tp) REVERT: A 270 LEU cc_start: 0.9305 (mp) cc_final: 0.9067 (mp) REVERT: A 964 LYS cc_start: 0.9444 (OUTLIER) cc_final: 0.9067 (ttpp) REVERT: B 141 LEU cc_start: 0.9286 (OUTLIER) cc_final: 0.8343 (tt) REVERT: B 200 TYR cc_start: 0.9329 (m-80) cc_final: 0.8596 (m-80) REVERT: C 141 LEU cc_start: 0.9175 (OUTLIER) cc_final: 0.8757 (tp) REVERT: C 177 MET cc_start: 0.8040 (OUTLIER) cc_final: 0.7494 (pmm) REVERT: C 238 PHE cc_start: 0.8587 (p90) cc_final: 0.7807 (p90) REVERT: C 242 LEU cc_start: 0.8782 (mm) cc_final: 0.8238 (tp) REVERT: C 456 PHE cc_start: 0.8291 (OUTLIER) cc_final: 0.7653 (t80) REVERT: C 855 PHE cc_start: 0.8002 (m-10) cc_final: 0.7689 (m-80) REVERT: C 1107 ARG cc_start: 0.8415 (OUTLIER) cc_final: 0.8070 (mtt180) outliers start: 69 outliers final: 55 residues processed: 159 average time/residue: 0.3224 time to fit residues: 87.9796 Evaluate side-chains 158 residues out of total 2805 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 96 time to evaluate : 2.860 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 GLN Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 53 ASP Chi-restraints excluded: chain A residue 177 MET Chi-restraints excluded: chain A residue 200 TYR Chi-restraints excluded: chain A residue 206 LYS Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 258 TRP Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 483 VAL Chi-restraints excluded: chain A residue 531 THR Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 597 VAL Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 767 LEU Chi-restraints excluded: chain A residue 859 THR Chi-restraints excluded: chain A residue 938 LEU Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 964 LYS Chi-restraints excluded: chain A residue 994 ASP Chi-restraints excluded: chain B residue 36 VAL Chi-restraints excluded: chain B residue 118 LEU Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 223 LEU Chi-restraints excluded: chain B residue 296 LEU Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 380 TYR Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 656 VAL Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 770 ILE Chi-restraints excluded: chain B residue 938 LEU Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1040 VAL Chi-restraints excluded: chain C residue 56 LEU Chi-restraints excluded: chain C residue 141 LEU Chi-restraints excluded: chain C residue 177 MET Chi-restraints excluded: chain C residue 198 ASP Chi-restraints excluded: chain C residue 210 ILE Chi-restraints excluded: chain C residue 307 THR Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 427 ASP Chi-restraints excluded: chain C residue 456 PHE Chi-restraints excluded: chain C residue 547 THR Chi-restraints excluded: chain C residue 573 THR Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 611 LEU Chi-restraints excluded: chain C residue 734 THR Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 791 THR Chi-restraints excluded: chain C residue 865 LEU Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 1107 ARG Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 319 random chunks: chunk 279 optimal weight: 0.8980 chunk 294 optimal weight: 1.9990 chunk 268 optimal weight: 6.9990 chunk 286 optimal weight: 1.9990 chunk 172 optimal weight: 0.0070 chunk 124 optimal weight: 10.0000 chunk 224 optimal weight: 10.0000 chunk 87 optimal weight: 0.5980 chunk 258 optimal weight: 8.9990 chunk 270 optimal weight: 0.9990 chunk 285 optimal weight: 2.9990 overall best weight: 0.9002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 856 ASN B 317 ASN B 498 GLN ** B 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8248 moved from start: 0.6175 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.063 25678 Z= 0.163 Angle : 0.497 13.502 34941 Z= 0.247 Chirality : 0.041 0.157 3953 Planarity : 0.003 0.041 4539 Dihedral : 3.765 52.865 3446 Min Nonbonded Distance : 2.164 Molprobity Statistics. All-atom Clashscore : 8.29 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.89 % Favored : 95.08 % Rotamer: Outliers : 2.53 % Allowed : 13.16 % Favored : 84.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.69 (0.15), residues: 3171 helix: 2.17 (0.21), residues: 636 sheet: 0.37 (0.20), residues: 679 loop : -1.85 (0.14), residues: 1856 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 886 HIS 0.004 0.001 HIS C1064 PHE 0.013 0.001 PHE B1121 TYR 0.015 0.001 TYR B1067 ARG 0.005 0.000 ARG B 355 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6342 Ramachandran restraints generated. 3171 Oldfield, 0 Emsley, 3171 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6342 Ramachandran restraints generated. 3171 Oldfield, 0 Emsley, 3171 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 174 residues out of total 2805 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 71 poor density : 103 time to evaluate : 3.128 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 223 LEU cc_start: 0.8473 (mp) cc_final: 0.7852 (tp) REVERT: A 270 LEU cc_start: 0.9322 (mp) cc_final: 0.9112 (mp) REVERT: A 964 LYS cc_start: 0.9438 (OUTLIER) cc_final: 0.9065 (ttpp) REVERT: B 141 LEU cc_start: 0.9284 (OUTLIER) cc_final: 0.8342 (tt) REVERT: B 177 MET cc_start: 0.5095 (mpp) cc_final: 0.4710 (pmm) REVERT: B 200 TYR cc_start: 0.9325 (m-80) cc_final: 0.8592 (m-80) REVERT: C 177 MET cc_start: 0.7910 (OUTLIER) cc_final: 0.7352 (pmm) REVERT: C 238 PHE cc_start: 0.8564 (p90) cc_final: 0.7769 (p90) REVERT: C 242 LEU cc_start: 0.8843 (mm) cc_final: 0.8297 (tp) REVERT: C 456 PHE cc_start: 0.8288 (OUTLIER) cc_final: 0.7650 (t80) REVERT: C 855 PHE cc_start: 0.8013 (m-10) cc_final: 0.7650 (m-80) outliers start: 71 outliers final: 60 residues processed: 160 average time/residue: 0.3250 time to fit residues: 89.2744 Evaluate side-chains 165 residues out of total 2805 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 64 poor density : 101 time to evaluate : 3.164 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 53 ASP Chi-restraints excluded: chain A residue 118 LEU Chi-restraints excluded: chain A residue 177 MET Chi-restraints excluded: chain A residue 206 LYS Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 258 TRP Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 483 VAL Chi-restraints excluded: chain A residue 531 THR Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 597 VAL Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 767 LEU Chi-restraints excluded: chain A residue 859 THR Chi-restraints excluded: chain A residue 938 LEU Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 964 LYS Chi-restraints excluded: chain A residue 994 ASP Chi-restraints excluded: chain B residue 36 VAL Chi-restraints excluded: chain B residue 118 LEU Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 223 LEU Chi-restraints excluded: chain B residue 296 LEU Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 656 VAL Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 770 ILE Chi-restraints excluded: chain B residue 938 LEU Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1040 VAL Chi-restraints excluded: chain C residue 51 THR Chi-restraints excluded: chain C residue 56 LEU Chi-restraints excluded: chain C residue 101 ILE Chi-restraints excluded: chain C residue 177 MET Chi-restraints excluded: chain C residue 198 ASP Chi-restraints excluded: chain C residue 210 ILE Chi-restraints excluded: chain C residue 307 THR Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 427 ASP Chi-restraints excluded: chain C residue 456 PHE Chi-restraints excluded: chain C residue 547 THR Chi-restraints excluded: chain C residue 573 THR Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 611 LEU Chi-restraints excluded: chain C residue 734 THR Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 791 THR Chi-restraints excluded: chain C residue 865 LEU Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 1092 GLU Chi-restraints excluded: chain C residue 1107 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 319 random chunks: chunk 188 optimal weight: 0.9980 chunk 302 optimal weight: 0.9990 chunk 184 optimal weight: 4.9990 chunk 143 optimal weight: 10.0000 chunk 210 optimal weight: 5.9990 chunk 317 optimal weight: 0.9980 chunk 292 optimal weight: 3.9990 chunk 253 optimal weight: 1.9990 chunk 26 optimal weight: 4.9990 chunk 195 optimal weight: 2.9990 chunk 155 optimal weight: 5.9990 overall best weight: 1.5986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 14 GLN ** B 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8288 moved from start: 0.6424 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.093 25678 Z= 0.245 Angle : 0.539 12.779 34941 Z= 0.270 Chirality : 0.042 0.164 3953 Planarity : 0.003 0.043 4539 Dihedral : 3.911 52.431 3446 Min Nonbonded Distance : 2.146 Molprobity Statistics. All-atom Clashscore : 9.52 Ramachandran Plot: Outliers : 0.03 % Allowed : 5.17 % Favored : 94.80 % Rotamer: Outliers : 2.42 % Allowed : 13.40 % Favored : 84.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.72 (0.15), residues: 3171 helix: 2.13 (0.21), residues: 629 sheet: 0.31 (0.20), residues: 691 loop : -1.85 (0.14), residues: 1851 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 886 HIS 0.008 0.001 HIS C1064 PHE 0.015 0.001 PHE C 782 TYR 0.017 0.001 TYR C 396 ARG 0.010 0.000 ARG A 319 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6342 Ramachandran restraints generated. 3171 Oldfield, 0 Emsley, 3171 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6342 Ramachandran restraints generated. 3171 Oldfield, 0 Emsley, 3171 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 170 residues out of total 2805 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 102 time to evaluate : 3.591 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 223 LEU cc_start: 0.8497 (mp) cc_final: 0.7916 (tp) REVERT: A 964 LYS cc_start: 0.9459 (OUTLIER) cc_final: 0.9083 (ttpp) REVERT: B 141 LEU cc_start: 0.9278 (OUTLIER) cc_final: 0.8401 (tt) REVERT: B 200 TYR cc_start: 0.9375 (m-80) cc_final: 0.8671 (m-80) REVERT: C 141 LEU cc_start: 0.9282 (mm) cc_final: 0.8769 (tp) REVERT: C 177 MET cc_start: 0.7929 (OUTLIER) cc_final: 0.7286 (pmm) REVERT: C 238 PHE cc_start: 0.8484 (p90) cc_final: 0.7648 (p90) REVERT: C 242 LEU cc_start: 0.8750 (mm) cc_final: 0.8087 (tp) REVERT: C 338 PHE cc_start: 0.8687 (m-10) cc_final: 0.8398 (m-10) REVERT: C 456 PHE cc_start: 0.8331 (OUTLIER) cc_final: 0.7696 (t80) REVERT: C 855 PHE cc_start: 0.8013 (m-10) cc_final: 0.7632 (m-80) REVERT: C 1107 ARG cc_start: 0.8443 (OUTLIER) cc_final: 0.8119 (mtt180) outliers start: 68 outliers final: 59 residues processed: 157 average time/residue: 0.3548 time to fit residues: 95.1216 Evaluate side-chains 165 residues out of total 2805 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 64 poor density : 101 time to evaluate : 2.747 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 53 ASP Chi-restraints excluded: chain A residue 118 LEU Chi-restraints excluded: chain A residue 177 MET Chi-restraints excluded: chain A residue 206 LYS Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 258 TRP Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 483 VAL Chi-restraints excluded: chain A residue 531 THR Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 597 VAL Chi-restraints excluded: chain A residue 599 THR Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 767 LEU Chi-restraints excluded: chain A residue 859 THR Chi-restraints excluded: chain A residue 869 MET Chi-restraints excluded: chain A residue 938 LEU Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 964 LYS Chi-restraints excluded: chain A residue 994 ASP Chi-restraints excluded: chain B residue 36 VAL Chi-restraints excluded: chain B residue 118 LEU Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 223 LEU Chi-restraints excluded: chain B residue 296 LEU Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 380 TYR Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 576 VAL Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 599 THR Chi-restraints excluded: chain B residue 656 VAL Chi-restraints excluded: chain B residue 734 THR Chi-restraints excluded: chain B residue 770 ILE Chi-restraints excluded: chain B residue 938 LEU Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1040 VAL Chi-restraints excluded: chain C residue 51 THR Chi-restraints excluded: chain C residue 56 LEU Chi-restraints excluded: chain C residue 101 ILE Chi-restraints excluded: chain C residue 177 MET Chi-restraints excluded: chain C residue 198 ASP Chi-restraints excluded: chain C residue 210 ILE Chi-restraints excluded: chain C residue 307 THR Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 427 ASP Chi-restraints excluded: chain C residue 456 PHE Chi-restraints excluded: chain C residue 547 THR Chi-restraints excluded: chain C residue 573 THR Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 611 LEU Chi-restraints excluded: chain C residue 734 THR Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 791 THR Chi-restraints excluded: chain C residue 865 LEU Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 1107 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 319 random chunks: chunk 201 optimal weight: 2.9990 chunk 269 optimal weight: 0.9980 chunk 77 optimal weight: 7.9990 chunk 233 optimal weight: 7.9990 chunk 37 optimal weight: 6.9990 chunk 70 optimal weight: 2.9990 chunk 253 optimal weight: 0.8980 chunk 106 optimal weight: 20.0000 chunk 260 optimal weight: 10.0000 chunk 32 optimal weight: 10.0000 chunk 46 optimal weight: 10.0000 overall best weight: 2.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 61 ASN A 185 ASN A 245 HIS A 422 ASN ** B 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 703 ASN ** C 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3742 r_free = 0.3742 target = 0.079454 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3020 r_free = 0.3020 target = 0.051212 restraints weight = 114478.114| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3058 r_free = 0.3058 target = 0.052667 restraints weight = 62413.006| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3070 r_free = 0.3070 target = 0.053106 restraints weight = 35015.874| |-----------------------------------------------------------------------------| r_work (final): 0.3033 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8313 moved from start: 0.7034 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.134 25678 Z= 0.433 Angle : 0.679 11.109 34941 Z= 0.348 Chirality : 0.045 0.167 3953 Planarity : 0.004 0.053 4539 Dihedral : 4.520 49.120 3445 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 13.66 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.78 % Favored : 93.19 % Rotamer: Outliers : 2.78 % Allowed : 12.94 % Favored : 84.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.07 (0.15), residues: 3171 helix: 1.47 (0.21), residues: 633 sheet: 0.14 (0.20), residues: 702 loop : -1.97 (0.14), residues: 1836 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP A1102 HIS 0.010 0.002 HIS C1064 PHE 0.022 0.002 PHE C 782 TYR 0.024 0.002 TYR C 396 ARG 0.005 0.001 ARG A 102 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4318.54 seconds wall clock time: 79 minutes 56.13 seconds (4796.13 seconds total)