Starting phenix.real_space_refine on Wed Feb 21 05:34:07 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w99_32362/02_2024/7w99_32362.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w99_32362/02_2024/7w99_32362.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w99_32362/02_2024/7w99_32362.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w99_32362/02_2024/7w99_32362.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w99_32362/02_2024/7w99_32362.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w99_32362/02_2024/7w99_32362.pdb" } resolution = 3.4 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= 0.007 sd= 0.108 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 143 5.16 5 C 18970 2.51 5 N 4982 2.21 5 O 5642 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "C TYR 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 138": "OD1" <-> "OD2" Residue "C TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 178": "OD1" <-> "OD2" Residue "C PHE 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 228": "OD1" <-> "OD2" Residue "C PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 380": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 392": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 420": "OD1" <-> "OD2" Residue "C TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 427": "OD1" <-> "OD2" Residue "C TYR 449": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 451": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 467": "OD1" <-> "OD2" Residue "C GLU 471": "OE1" <-> "OE2" Residue "C GLU 484": "OE1" <-> "OE2" Residue "C TYR 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 495": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 497": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 505": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 541": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 559": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 562": "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 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 718": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 748": "OE1" <-> "OE2" Residue "C PHE 782": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 789": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 797": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 802": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 873": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 888": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 917": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 970": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1047": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1052": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1062": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1067": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1075": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1089": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 178": "OD1" <-> "OD2" Residue "A GLU 180": "OE1" <-> "OE2" Residue "A PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 215": "OD1" <-> "OD2" Residue "A PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 329": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 340": "OE1" <-> "OE2" Residue "A PHE 342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 380": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 400": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 427": "OD1" <-> "OD2" Residue "A TYR 449": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 451": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 467": "OD1" <-> "OD2" Residue "A TYR 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 495": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 505": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 541": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 562": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 565": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 612": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 782": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 789": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 797": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 802": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 873": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 888": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 927": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 970": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1047": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1052": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1075": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1089": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 1127": "OD1" <-> "OD2" Residue "A ASP 1146": "OD1" <-> "OD2" Residue "B GLU 56": "OE1" <-> "OE2" Residue "B GLU 87": "OE1" <-> "OE2" Residue "B ASP 136": "OD1" <-> "OD2" Residue "B GLU 160": "OE1" <-> "OE2" Residue "B GLU 197": "OE1" <-> "OE2" Residue "B ASP 206": "OD1" <-> "OD2" Residue "B TYR 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 224": "OE1" <-> "OE2" Residue "B TYR 252": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 329": "OE1" <-> "OE2" Residue "B ASP 367": "OD1" <-> "OD2" Residue "B GLU 398": "OE1" <-> "OE2" Residue "B ASP 431": "OD1" <-> "OD2" Residue "B GLU 433": "OE1" <-> "OE2" Residue "B PHE 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 471": "OD1" <-> "OD2" Residue "B GLU 479": "OE1" <-> "OE2" Residue "B TYR 510": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 523": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 536": "OE1" <-> "OE2" Residue "B TYR 587": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 588": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 609": "OD1" <-> "OD2" Residue "D TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 178": "OD1" <-> "OD2" Residue "D ASP 228": "OD1" <-> "OD2" Residue "D PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 420": "OD1" <-> "OD2" Residue "D TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 427": "OD1" <-> "OD2" Residue "D TYR 449": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 471": "OE1" <-> "OE2" Residue "D GLU 484": "OE1" <-> "OE2" Residue "D TYR 495": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 505": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 541": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 543": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 559": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 562": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 565": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 568": "OD1" <-> "OD2" Residue "D PHE 592": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 643": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 782": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 789": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 797": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 802": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 817": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 873": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 888": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 906": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 917": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 970": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 988": "OE1" <-> "OE2" Residue "D GLU 990": "OE1" <-> "OE2" Residue "D TYR 1047": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 1052": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 1062": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 1075": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 1103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 1146": "OD1" <-> "OD2" Time to flip residues: 0.10s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 29737 Number of models: 1 Model: "" Number of chains: 4 Chain: "C" Number of atoms: 8289 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1060, 8289 Classifications: {'peptide': 1060} Link IDs: {'PTRANS': 52, 'TRANS': 1007} Chain breaks: 6 Chain: "A" Number of atoms: 8289 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1060, 8289 Classifications: {'peptide': 1060} Link IDs: {'PTRANS': 52, 'TRANS': 1007} Chain breaks: 6 Chain: "B" Number of atoms: 4870 Number of conformers: 1 Conformer: "" Number of residues, atoms: 597, 4870 Classifications: {'peptide': 597} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 569} Chain: "D" Number of atoms: 8289 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1060, 8289 Classifications: {'peptide': 1060} Link IDs: {'PTRANS': 52, 'TRANS': 1007} Chain breaks: 6 Time building chain proxies: 15.50, per 1000 atoms: 0.52 Number of scatterers: 29737 At special positions: 0 Unit cell: (159.578, 172.694, 240.46, 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 143 16.00 O 5642 8.00 N 4982 7.00 C 18970 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=42, symmetry=0 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 166 " distance=2.04 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 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=2.05 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 133 " - pdb=" SG CYS B 141 " distance=2.04 Simple disulfide: pdb=" SG CYS B 344 " - pdb=" SG CYS B 361 " distance=2.03 Simple disulfide: pdb=" SG CYS B 530 " - pdb=" SG CYS B 542 " distance=2.03 Simple disulfide: pdb=" SG CYS D 131 " - pdb=" SG CYS D 166 " distance=2.03 Simple disulfide: pdb=" SG CYS D 291 " - pdb=" SG CYS D 301 " distance=2.03 Simple disulfide: pdb=" SG CYS D 336 " - pdb=" SG CYS D 361 " distance=2.03 Simple disulfide: pdb=" SG CYS D 379 " - pdb=" SG CYS D 432 " distance=2.03 Simple disulfide: pdb=" SG CYS D 391 " - pdb=" SG CYS D 525 " distance=2.05 Simple disulfide: pdb=" SG CYS D 480 " - pdb=" SG CYS D 488 " distance=2.03 Simple disulfide: pdb=" SG CYS D 538 " - pdb=" SG CYS D 590 " distance=2.03 Simple disulfide: pdb=" SG CYS D 617 " - pdb=" SG CYS D 649 " distance=2.03 Simple disulfide: pdb=" SG CYS D 662 " - pdb=" SG CYS D 671 " distance=2.03 Simple disulfide: pdb=" SG CYS D 738 " - pdb=" SG CYS D 760 " distance=2.03 Simple disulfide: pdb=" SG CYS D 743 " - pdb=" SG CYS D 749 " distance=2.03 Simple disulfide: pdb=" SG CYS D1032 " - pdb=" SG CYS D1043 " distance=2.03 Simple disulfide: pdb=" SG CYS D1082 " - pdb=" SG CYS D1126 " 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: 12.20 Conformation dependent library (CDL) restraints added in 5.5 seconds 7466 Ramachandran restraints generated. 3733 Oldfield, 0 Emsley, 3733 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7076 Finding SS restraints... Secondary structure from input PDB file: 93 helices and 51 sheets defined 30.2% alpha, 20.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.61 Creating SS restraints... Processing helix chain 'C' and resid 294 through 304 Processing helix chain 'C' and resid 338 through 343 Processing helix chain 'C' and resid 366 through 371 Processing helix chain 'C' and resid 405 through 410 removed outlier: 3.785A pdb=" N ARG C 408 " --> pdb=" O ASP C 405 " (cutoff:3.500A) Processing helix chain 'C' and resid 416 through 422 removed outlier: 3.673A pdb=" N TYR C 421 " --> pdb=" O LYS C 417 " (cutoff:3.500A) Processing helix chain 'C' and resid 737 through 743 Processing helix chain 'C' and resid 746 through 754 removed outlier: 3.514A pdb=" N LEU C 752 " --> pdb=" O GLU C 748 " (cutoff:3.500A) Processing helix chain 'C' and resid 755 through 757 No H-bonds generated for 'chain 'C' and resid 755 through 757' Processing helix chain 'C' and resid 758 through 783 removed outlier: 3.537A pdb=" N VAL C 772 " --> pdb=" O THR C 768 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLU C 773 " --> pdb=" O GLY C 769 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ASP C 775 " --> pdb=" O ALA C 771 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N THR C 778 " --> pdb=" O GLN C 774 " (cutoff:3.500A) Processing helix chain 'C' and resid 816 through 826 removed outlier: 3.763A pdb=" N LEU C 821 " --> pdb=" O PHE C 817 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASN C 824 " --> pdb=" O ASP C 820 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N VAL C 826 " --> pdb=" O LEU C 822 " (cutoff:3.500A) Processing helix chain 'C' and resid 866 through 884 removed outlier: 3.503A pdb=" N THR C 883 " --> pdb=" O ALA C 879 " (cutoff:3.500A) Processing helix chain 'C' and resid 897 through 908 Processing helix chain 'C' and resid 913 through 919 removed outlier: 3.980A pdb=" N TYR C 917 " --> pdb=" O GLN C 913 " (cutoff:3.500A) Processing helix chain 'C' and resid 919 through 941 Processing helix chain 'C' and resid 942 through 944 No H-bonds generated for 'chain 'C' and resid 942 through 944' Processing helix chain 'C' and resid 945 through 967 removed outlier: 3.952A pdb=" N VAL C 951 " --> pdb=" O LYS C 947 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N VAL C 952 " --> pdb=" O LEU C 948 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N VAL C 963 " --> pdb=" O LEU C 959 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N SER C 967 " --> pdb=" O VAL C 963 " (cutoff:3.500A) Processing helix chain 'C' and resid 977 through 982 removed outlier: 3.806A pdb=" N SER C 982 " --> pdb=" O ASN C 978 " (cutoff:3.500A) Processing helix chain 'C' and resid 985 through 1032 removed outlier: 4.638A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N LEU C 996 " --> pdb=" O GLN C 992 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN C1002 " --> pdb=" O THR C 998 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N ALA C1016 " --> pdb=" O LEU C1012 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLU C1017 " --> pdb=" O ILE C1013 " (cutoff:3.500A) Processing helix chain 'C' and resid 1116 through 1118 No H-bonds generated for 'chain 'C' and resid 1116 through 1118' Processing helix chain 'C' and resid 1142 through 1147 Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 365 through 371 Processing helix chain 'A' and resid 383 through 387 removed outlier: 4.071A pdb=" N LEU A 387 " --> pdb=" O PRO A 384 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 407 No H-bonds generated for 'chain 'A' and resid 405 through 407' Processing helix chain 'A' and resid 416 through 421 removed outlier: 3.697A pdb=" N TYR A 421 " --> pdb=" O LYS A 417 " (cutoff:3.500A) Processing helix chain 'A' and resid 737 through 743 removed outlier: 3.672A pdb=" N ILE A 742 " --> pdb=" O CYS A 738 " (cutoff:3.500A) Processing helix chain 'A' and resid 746 through 754 removed outlier: 3.541A pdb=" N LEU A 752 " --> pdb=" O GLU A 748 " (cutoff:3.500A) Processing helix chain 'A' and resid 755 through 757 No H-bonds generated for 'chain 'A' and resid 755 through 757' Processing helix chain 'A' and resid 758 through 783 removed outlier: 3.669A pdb=" N ASN A 764 " --> pdb=" O CYS A 760 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ASP A 775 " --> pdb=" O ALA A 771 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N THR A 778 " --> pdb=" O GLN A 774 " (cutoff:3.500A) Processing helix chain 'A' and resid 816 through 825 Processing helix chain 'A' and resid 866 through 884 Processing helix chain 'A' and resid 897 through 908 removed outlier: 3.567A pdb=" N ALA A 903 " --> pdb=" O ALA A 899 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N TYR A 904 " --> pdb=" O MET A 900 " (cutoff:3.500A) Processing helix chain 'A' and resid 913 through 919 removed outlier: 3.696A pdb=" N TYR A 917 " --> pdb=" O GLN A 913 " (cutoff:3.500A) Processing helix chain 'A' and resid 919 through 941 Processing helix chain 'A' and resid 942 through 944 No H-bonds generated for 'chain 'A' and resid 942 through 944' Processing helix chain 'A' and resid 945 through 965 removed outlier: 3.822A pdb=" N VAL A 951 " --> pdb=" O LYS A 947 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL A 952 " --> pdb=" O LEU A 948 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ASN A 955 " --> pdb=" O VAL A 951 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ALA A 958 " --> pdb=" O GLN A 954 " (cutoff:3.500A) 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 982 removed outlier: 3.587A pdb=" N ILE A 980 " --> pdb=" O VAL A 976 " (cutoff:3.500A) Processing helix chain 'A' and resid 985 through 1032 removed outlier: 4.019A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLN A 992 " --> pdb=" O GLU A 988 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ARG A 995 " --> pdb=" O VAL A 991 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU A 996 " --> pdb=" O GLN A 992 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ALA A1016 " --> pdb=" O LEU A1012 " (cutoff:3.500A) Processing helix chain 'A' and resid 1140 through 1147 removed outlier: 3.631A pdb=" N GLU A1144 " --> pdb=" O PRO A1140 " (cutoff:3.500A) Processing helix chain 'B' and resid 21 through 53 removed outlier: 3.825A pdb=" N ALA B 25 " --> pdb=" O ILE B 21 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASP B 30 " --> pdb=" O LYS B 26 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLU B 37 " --> pdb=" O ASN B 33 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N ASP B 38 " --> pdb=" O HIS B 34 " (cutoff:3.500A) Processing helix chain 'B' and resid 55 through 81 removed outlier: 3.556A pdb=" N VAL B 59 " --> pdb=" O THR B 55 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLN B 60 " --> pdb=" O GLU B 56 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYS B 74 " --> pdb=" O SER B 70 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N THR B 78 " --> pdb=" O LYS B 74 " (cutoff:3.500A) removed outlier: 4.984A pdb=" N LEU B 79 " --> pdb=" O GLU B 75 " (cutoff:3.500A) Processing helix chain 'B' and resid 90 through 102 removed outlier: 3.636A pdb=" N ALA B 99 " --> pdb=" O LEU B 95 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N LEU B 100 " --> pdb=" O GLN B 96 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLN B 102 " --> pdb=" O GLN B 98 " (cutoff:3.500A) Processing helix chain 'B' and resid 103 through 108 removed outlier: 3.628A pdb=" N SER B 106 " --> pdb=" O ASN B 103 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N VAL B 107 " --> pdb=" O GLY B 104 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N LEU B 108 " --> pdb=" O SER B 105 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 103 through 108' Processing helix chain 'B' and resid 109 through 129 Processing helix chain 'B' and resid 146 through 154 removed outlier: 3.616A pdb=" N ILE B 151 " --> pdb=" O GLY B 147 " (cutoff:3.500A) Processing helix chain 'B' and resid 157 through 172 Processing helix chain 'B' and resid 172 through 194 Proline residue: B 178 - end of helix removed outlier: 3.606A pdb=" N GLU B 181 " --> pdb=" O ARG B 177 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N GLU B 182 " --> pdb=" O PRO B 178 " (cutoff:3.500A) Processing helix chain 'B' and resid 198 through 205 Processing helix chain 'B' and resid 206 through 208 No H-bonds generated for 'chain 'B' and resid 206 through 208' Processing helix chain 'B' and resid 220 through 252 removed outlier: 3.756A pdb=" N GLU B 224 " --> pdb=" O GLY B 220 " (cutoff:3.500A) Proline residue: B 235 - end of helix removed outlier: 3.742A pdb=" N HIS B 239 " --> pdb=" O PRO B 235 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ASN B 250 " --> pdb=" O ALA B 246 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ALA B 251 " --> pdb=" O LYS B 247 " (cutoff:3.500A) Processing helix chain 'B' and resid 265 through 267 No H-bonds generated for 'chain 'B' and resid 265 through 267' Processing helix chain 'B' and resid 275 through 279 removed outlier: 3.565A pdb=" N TYR B 279 " --> pdb=" O THR B 276 " (cutoff:3.500A) Processing helix chain 'B' and resid 293 through 300 removed outlier: 3.621A pdb=" N VAL B 298 " --> pdb=" O THR B 294 " (cutoff:3.500A) Processing helix chain 'B' and resid 303 through 318 removed outlier: 3.744A pdb=" N PHE B 314 " --> pdb=" O GLU B 310 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N PHE B 315 " --> pdb=" O ALA B 311 " (cutoff:3.500A) Processing helix chain 'B' and resid 324 through 330 removed outlier: 3.677A pdb=" N TRP B 328 " --> pdb=" O THR B 324 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASN B 330 " --> pdb=" O GLY B 326 " (cutoff:3.500A) Processing helix chain 'B' and resid 365 through 385 removed outlier: 3.617A pdb=" N HIS B 373 " --> pdb=" O PHE B 369 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N TYR B 385 " --> pdb=" O TYR B 381 " (cutoff:3.500A) Processing helix chain 'B' and resid 386 through 388 No H-bonds generated for 'chain 'B' and resid 386 through 388' Processing helix chain 'B' and resid 397 through 414 removed outlier: 3.855A pdb=" N HIS B 401 " --> pdb=" O ASN B 397 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N GLU B 402 " --> pdb=" O GLU B 398 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N VAL B 404 " --> pdb=" O PHE B 400 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N GLY B 405 " --> pdb=" O HIS B 401 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLU B 406 " --> pdb=" O GLU B 402 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N MET B 408 " --> pdb=" O VAL B 404 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N SER B 409 " --> pdb=" O GLY B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 414 through 422 removed outlier: 3.632A pdb=" N LEU B 418 " --> pdb=" O THR B 414 " (cutoff:3.500A) Processing helix chain 'B' and resid 431 through 446 removed outlier: 3.895A pdb=" N ASN B 437 " --> pdb=" O GLU B 433 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N PHE B 438 " --> pdb=" O THR B 434 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N THR B 445 " --> pdb=" O LYS B 441 " (cutoff:3.500A) Processing helix chain 'B' and resid 449 through 466 Processing helix chain 'B' and resid 472 through 484 Processing helix chain 'B' and resid 499 through 502 Processing helix chain 'B' and resid 503 through 508 Processing helix chain 'B' and resid 512 through 533 removed outlier: 4.057A pdb=" N TYR B 516 " --> pdb=" O PHE B 512 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N PHE B 523 " --> pdb=" O THR B 519 " (cutoff:3.500A) Processing helix chain 'B' and resid 547 through 559 removed outlier: 3.808A pdb=" N GLY B 551 " --> pdb=" O SER B 547 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N MET B 557 " --> pdb=" O LYS B 553 " (cutoff:3.500A) Processing helix chain 'B' and resid 565 through 572 removed outlier: 3.587A pdb=" N ALA B 569 " --> pdb=" O PRO B 565 " (cutoff:3.500A) Processing helix chain 'B' and resid 581 through 588 Processing helix chain 'B' and resid 588 through 599 removed outlier: 3.743A pdb=" N THR B 593 " --> pdb=" O GLU B 589 " (cutoff:3.500A) Processing helix chain 'B' and resid 600 through 602 No H-bonds generated for 'chain 'B' and resid 600 through 602' Processing helix chain 'D' and resid 294 through 304 Processing helix chain 'D' and resid 337 through 343 removed outlier: 4.096A pdb=" N VAL D 341 " --> pdb=" O PRO D 337 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N PHE D 342 " --> pdb=" O PHE D 338 " (cutoff:3.500A) Processing helix chain 'D' and resid 365 through 372 removed outlier: 3.815A pdb=" N TYR D 369 " --> pdb=" O TYR D 365 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ALA D 372 " --> pdb=" O LEU D 368 " (cutoff:3.500A) Processing helix chain 'D' and resid 383 through 390 removed outlier: 4.518A pdb=" N ASN D 388 " --> pdb=" O THR D 385 " (cutoff:3.500A) Processing helix chain 'D' and resid 405 through 410 removed outlier: 3.734A pdb=" N ARG D 408 " --> pdb=" O ASP D 405 " (cutoff:3.500A) Processing helix chain 'D' and resid 416 through 422 removed outlier: 3.577A pdb=" N ASN D 422 " --> pdb=" O ILE D 418 " (cutoff:3.500A) Processing helix chain 'D' and resid 438 through 443 removed outlier: 3.513A pdb=" N SER D 443 " --> pdb=" O ASN D 439 " (cutoff:3.500A) Processing helix chain 'D' and resid 737 through 743 removed outlier: 3.931A pdb=" N ILE D 742 " --> pdb=" O CYS D 738 " (cutoff:3.500A) Processing helix chain 'D' and resid 746 through 754 Processing helix chain 'D' and resid 758 through 780 removed outlier: 3.556A pdb=" N LEU D 763 " --> pdb=" O PHE D 759 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ASN D 764 " --> pdb=" O CYS D 760 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLU D 773 " --> pdb=" O GLY D 769 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ASP D 775 " --> pdb=" O ALA D 771 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N THR D 778 " --> pdb=" O GLN D 774 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLN D 779 " --> pdb=" O ASP D 775 " (cutoff:3.500A) Processing helix chain 'D' and resid 816 through 826 removed outlier: 3.517A pdb=" N LEU D 821 " --> pdb=" O PHE D 817 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL D 826 " --> pdb=" O LEU D 822 " (cutoff:3.500A) Processing helix chain 'D' and resid 866 through 884 removed outlier: 3.529A pdb=" N TYR D 873 " --> pdb=" O MET D 869 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N THR D 883 " --> pdb=" O ALA D 879 " (cutoff:3.500A) Processing helix chain 'D' and resid 887 through 891 removed outlier: 4.177A pdb=" N GLY D 891 " --> pdb=" O PHE D 888 " (cutoff:3.500A) Processing helix chain 'D' and resid 897 through 908 removed outlier: 3.873A pdb=" N ALA D 903 " --> pdb=" O ALA D 899 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N TYR D 904 " --> pdb=" O MET D 900 " (cutoff:3.500A) Processing helix chain 'D' and resid 913 through 918 removed outlier: 3.742A pdb=" N TYR D 917 " --> pdb=" O GLN D 913 " (cutoff:3.500A) Processing helix chain 'D' and resid 919 through 941 removed outlier: 3.593A pdb=" N ILE D 934 " --> pdb=" O ALA D 930 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N GLN D 935 " --> pdb=" O ILE D 931 " (cutoff:3.500A) Processing helix chain 'D' and resid 942 through 944 No H-bonds generated for 'chain 'D' and resid 942 through 944' Processing helix chain 'D' and resid 945 through 965 removed outlier: 3.781A pdb=" N VAL D 951 " --> pdb=" O LYS D 947 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N VAL D 952 " --> pdb=" O LEU D 948 " (cutoff:3.500A) Processing helix chain 'D' and resid 966 through 968 No H-bonds generated for 'chain 'D' and resid 966 through 968' Processing helix chain 'D' and resid 977 through 982 Processing helix chain 'D' and resid 985 through 1032 removed outlier: 4.681A pdb=" N VAL D 991 " --> pdb=" O PRO D 987 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N GLN D 992 " --> pdb=" O GLU D 988 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N LEU D 996 " --> pdb=" O GLN D 992 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ALA D1016 " --> pdb=" O LEU D1012 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER D1030 " --> pdb=" O ALA D1026 " (cutoff:3.500A) Processing helix chain 'D' and resid 1142 through 1147 Processing sheet with id=AA1, first strand: chain 'C' and resid 28 through 31 removed outlier: 3.601A pdb=" N ALA C 93 " --> pdb=" O TYR C 266 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N VAL C 90 " --> pdb=" O PHE C 194 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N PHE C 194 " --> pdb=" O VAL C 90 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N PHE C 201 " --> pdb=" O ASP C 228 " (cutoff:3.500A) removed outlier: 4.888A pdb=" N ASP C 228 " --> pdb=" O PHE C 201 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N ILE C 203 " --> pdb=" O LEU C 226 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'C' and resid 47 through 55 removed outlier: 3.565A pdb=" N VAL C 47 " --> pdb=" O TYR C 279 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASP C 53 " --> pdb=" O ARG C 273 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG C 273 " --> pdb=" O ASP C 53 " (cutoff:3.500A) removed outlier: 7.418A pdb=" N THR C 274 " --> pdb=" O ASP C 290 " (cutoff:3.500A) removed outlier: 5.101A pdb=" N ASP C 290 " --> pdb=" O THR C 274 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N LEU C 276 " --> pdb=" O ALA C 288 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N ALA C 288 " --> pdb=" O LEU C 276 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N LYS C 278 " --> pdb=" O THR C 286 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 83 through 85 removed outlier: 3.592A pdb=" N LEU C 84 " --> pdb=" O PHE C 238 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU C 244 " --> pdb=" O LEU C 141 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'C' and resid 83 through 85 removed outlier: 3.592A pdb=" N LEU C 84 " --> pdb=" O PHE C 238 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLY C 103 " --> pdb=" O LEU C 241 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N ALA C 243 " --> pdb=" O ILE C 101 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N ILE C 101 " --> pdb=" O ALA C 243 " (cutoff:3.500A) removed outlier: 5.679A pdb=" N ARG C 102 " --> pdb=" O ASN C 121 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 311 through 319 removed outlier: 5.421A pdb=" N ILE C 312 " --> pdb=" O THR C 599 " (cutoff:3.500A) removed outlier: 7.511A pdb=" N THR C 599 " --> pdb=" O ILE C 312 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N GLN C 314 " --> pdb=" O VAL C 597 " (cutoff:3.500A) removed outlier: 6.509A pdb=" N VAL C 597 " --> pdb=" O GLN C 314 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N SER C 316 " --> pdb=" O VAL C 595 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N GLY C 594 " --> pdb=" O GLN C 613 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N CYS C 649 " --> pdb=" O TYR C 612 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'C' and resid 324 through 327 Processing sheet with id=AA7, first strand: chain 'C' and resid 354 through 358 removed outlier: 3.554A pdb=" N ASN C 354 " --> pdb=" O SER C 399 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N VAL C 395 " --> pdb=" O ILE C 358 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 391 through 392 Processing sheet with id=AA9, first strand: chain 'C' and resid 452 through 454 Processing sheet with id=AB1, first strand: chain 'C' and resid 473 through 474 removed outlier: 3.642A pdb=" N TYR C 489 " --> pdb=" O TYR C 473 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 565 through 566 removed outlier: 7.202A pdb=" N PHE C 565 " --> pdb=" O PHE D 43 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB2 Processing sheet with id=AB3, first strand: chain 'C' and resid 654 through 660 removed outlier: 5.179A pdb=" N THR C 696 " --> pdb=" O VAL C 656 " (cutoff:3.500A) removed outlier: 7.198A pdb=" N ASN C 658 " --> pdb=" O THR C 696 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N ILE C 670 " --> pdb=" O ILE C 666 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 711 through 715 Processing sheet with id=AB5, first strand: chain 'C' and resid 718 through 728 removed outlier: 3.574A pdb=" N MET C1050 " --> pdb=" O VAL C1065 " (cutoff:3.500A) removed outlier: 6.065A pdb=" N TYR C1067 " --> pdb=" O HIS C1048 " (cutoff:3.500A) removed outlier: 5.713A pdb=" N HIS C1048 " --> pdb=" O TYR C1067 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 734 through 736 Processing sheet with id=AB7, first strand: chain 'C' and resid 788 through 789 removed outlier: 7.041A pdb=" N ILE C 788 " --> pdb=" O ASN A 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB7 Processing sheet with id=AB8, first strand: chain 'C' and resid 1120 through 1122 Processing sheet with id=AB9, first strand: chain 'C' and resid 1094 through 1097 Processing sheet with id=AC1, first strand: chain 'A' and resid 28 through 30 Processing sheet with id=AC2, first strand: chain 'A' and resid 28 through 30 removed outlier: 7.813A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 5.691A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ALA A 264 " --> pdb=" O THR A 95 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ALA A 93 " --> pdb=" O TYR A 266 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N PHE A 194 " --> pdb=" O VAL A 90 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N LYS A 187 " --> pdb=" O ILE A 210 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR A 204 " --> pdb=" O VAL A 193 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LYS A 195 " --> pdb=" O LYS A 202 " (cutoff:3.500A) removed outlier: 6.245A pdb=" N PHE A 201 " --> pdb=" O ASP A 228 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N ASP A 228 " --> pdb=" O PHE A 201 " (cutoff:3.500A) removed outlier: 7.055A pdb=" N ILE A 203 " --> pdb=" O LEU A 226 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'A' and resid 48 through 55 removed outlier: 3.771A pdb=" N ASP A 287 " --> pdb=" O LYS A 278 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'A' and resid 84 through 85 removed outlier: 3.753A pdb=" N GLY A 103 " --> pdb=" O LEU A 241 " (cutoff:3.500A) removed outlier: 5.989A pdb=" N ALA A 243 " --> pdb=" O ILE A 101 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N ILE A 101 " --> pdb=" O ALA A 243 " (cutoff:3.500A) removed outlier: 5.616A pdb=" N ARG A 102 " --> pdb=" O ASN A 121 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N ASN A 121 " --> pdb=" O ARG A 102 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N CYS A 131 " --> pdb=" O SER A 116 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N PHE A 168 " --> pdb=" O VAL A 130 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'A' and resid 141 through 143 removed outlier: 6.342A pdb=" N LEU A 141 " --> pdb=" O LEU A 244 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N THR A 259 " --> pdb=" O HIS A 245 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'A' and resid 311 through 317 removed outlier: 3.510A pdb=" N THR A 599 " --> pdb=" O GLY A 311 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N THR A 315 " --> pdb=" O VAL A 595 " (cutoff:3.500A) removed outlier: 7.434A pdb=" N VAL A 595 " --> pdb=" O THR A 315 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'A' and resid 325 through 328 removed outlier: 6.694A pdb=" N ILE A 326 " --> pdb=" O ASN A 542 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N THR A 553 " --> pdb=" O ASP A 586 " (cutoff:3.500A) removed outlier: 6.164A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ALA A 575 " --> pdb=" O GLY A 566 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'A' and resid 348 through 349 removed outlier: 7.261A pdb=" N ALA A 348 " --> pdb=" O VAL A 401 " (cutoff:3.500A) removed outlier: 9.615A pdb=" N ARG A 403 " --> pdb=" O ALA A 348 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ASN A 354 " --> pdb=" O SER A 399 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'A' and resid 348 through 349 removed outlier: 7.261A pdb=" N ALA A 348 " --> pdb=" O VAL A 401 " (cutoff:3.500A) removed outlier: 9.615A pdb=" N ARG A 403 " --> pdb=" O ALA A 348 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AD2, first strand: chain 'A' and resid 473 through 474 Processing sheet with id=AD3, first strand: chain 'A' and resid 654 through 655 removed outlier: 6.103A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.530A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 6.849A pdb=" N ILE A 670 " --> pdb=" O ILE A 666 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'A' and resid 712 through 728 removed outlier: 6.840A pdb=" N GLN A1071 " --> pdb=" O THR A 716 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N PHE A 718 " --> pdb=" O PRO A1069 " (cutoff:3.500A) removed outlier: 7.197A pdb=" N ILE A 720 " --> pdb=" O TYR A1067 " (cutoff:3.500A) removed outlier: 7.092A pdb=" N TYR A1067 " --> pdb=" O ILE A 720 " (cutoff:3.500A) removed outlier: 6.842A pdb=" N VAL A 722 " --> pdb=" O VAL A1065 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VAL A1065 " --> pdb=" O VAL A 722 " (cutoff:3.500A) removed outlier: 6.920A pdb=" N THR A 724 " --> pdb=" O LEU A1063 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU A1063 " --> pdb=" O THR A 724 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N ILE A 726 " --> pdb=" O VAL A1061 " (cutoff:3.500A) removed outlier: 7.054A pdb=" N VAL A1061 " --> pdb=" O ILE A 726 " (cutoff:3.500A) removed outlier: 6.076A pdb=" N GLY A1059 " --> pdb=" O PRO A 728 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ALA A1056 " --> pdb=" O GLY A1059 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N MET A1050 " --> pdb=" O VAL A1065 " (cutoff:3.500A) removed outlier: 5.961A pdb=" N TYR A1067 " --> pdb=" O HIS A1048 " (cutoff:3.500A) removed outlier: 5.618A pdb=" N HIS A1048 " --> pdb=" O TYR A1067 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'A' and resid 735 through 736 Processing sheet with id=AD6, first strand: chain 'A' and resid 1081 through 1082 removed outlier: 3.947A pdb=" N ALA A1087 " --> pdb=" O SER A1123 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'A' and resid 1094 through 1097 Processing sheet with id=AD8, first strand: chain 'B' and resid 131 through 132 Processing sheet with id=AD9, first strand: chain 'B' and resid 262 through 263 removed outlier: 6.319A pdb=" N LEU B 262 " --> pdb=" O VAL B 488 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD9 Processing sheet with id=AE1, first strand: chain 'B' and resid 347 through 352 removed outlier: 5.884A pdb=" N ASP B 355 " --> pdb=" O LEU B 351 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'D' and resid 28 through 31 removed outlier: 8.359A pdb=" N ASN D 61 " --> pdb=" O TYR D 269 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N TYR D 269 " --> pdb=" O ASN D 61 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA D 93 " --> pdb=" O TYR D 266 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLY D 268 " --> pdb=" O TYR D 91 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL D 90 " --> pdb=" O PHE D 194 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ARG D 190 " --> pdb=" O SER D 94 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N ILE D 203 " --> pdb=" O LEU D 226 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'D' and resid 47 through 55 removed outlier: 3.641A pdb=" N VAL D 47 " --> pdb=" O TYR D 279 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ASP D 53 " --> pdb=" O ARG D 273 " (cutoff:3.500A) removed outlier: 7.398A pdb=" N THR D 274 " --> pdb=" O ASP D 290 " (cutoff:3.500A) removed outlier: 4.875A pdb=" N ASP D 290 " --> pdb=" O THR D 274 " (cutoff:3.500A) removed outlier: 6.458A pdb=" N LEU D 276 " --> pdb=" O ALA D 288 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA D 288 " --> pdb=" O LEU D 276 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LYS D 278 " --> pdb=" O THR D 286 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'D' and resid 83 through 85 removed outlier: 3.829A pdb=" N GLY D 103 " --> pdb=" O LEU D 241 " (cutoff:3.500A) removed outlier: 5.855A pdb=" N ARG D 102 " --> pdb=" O ASN D 121 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N PHE D 168 " --> pdb=" O VAL D 130 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'D' and resid 311 through 319 removed outlier: 6.994A pdb=" N VAL D 595 " --> pdb=" O THR D 315 " (cutoff:3.500A) removed outlier: 4.917A pdb=" N ASN D 317 " --> pdb=" O GLY D 593 " (cutoff:3.500A) removed outlier: 6.154A pdb=" N GLY D 593 " --> pdb=" O ASN D 317 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY D 594 " --> pdb=" O GLN D 613 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N CYS D 649 " --> pdb=" O TYR D 612 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'D' and resid 324 through 327 removed outlier: 4.044A pdb=" N GLU D 324 " --> pdb=" O CYS D 538 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'D' and resid 354 through 358 removed outlier: 3.874A pdb=" N ASN D 354 " --> pdb=" O SER D 399 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER D 399 " --> pdb=" O ASN D 354 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ASN D 394 " --> pdb=" O GLU D 516 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'D' and resid 452 through 454 Processing sheet with id=AE9, first strand: chain 'D' and resid 473 through 474 Processing sheet with id=AF1, first strand: chain 'D' and resid 654 through 655 removed outlier: 6.126A pdb=" N GLU D 654 " --> pdb=" O ALA D 694 " (cutoff:3.500A) removed outlier: 8.648A pdb=" N THR D 696 " --> pdb=" O GLU D 654 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N ILE D 670 " --> pdb=" O ILE D 666 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'D' and resid 711 through 715 removed outlier: 3.806A pdb=" N THR D1076 " --> pdb=" O SER D1097 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'D' and resid 718 through 722 Processing sheet with id=AF4, first strand: chain 'D' and resid 718 through 722 removed outlier: 7.062A pdb=" N GLY D1059 " --> pdb=" O SER D1055 " (cutoff:3.500A) removed outlier: 5.505A pdb=" N SER D1055 " --> pdb=" O GLY D1059 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N VAL D1061 " --> pdb=" O PRO D1053 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LEU D1063 " --> pdb=" O SER D1051 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N SER D1051 " --> pdb=" O LEU D1063 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N VAL D1065 " --> pdb=" O LEU D1049 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N TYR D1047 " --> pdb=" O TYR D1067 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'D' and resid 734 through 736 Processing sheet with id=AF6, first strand: chain 'D' and resid 1121 through 1122 1129 hydrogen bonds defined for protein. 3141 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: 13.98 Time building geometry restraints manager: 12.91 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.35: 9659 1.35 - 1.48: 7968 1.48 - 1.61: 12623 1.61 - 1.74: 0 1.74 - 1.87: 194 Bond restraints: 30444 Sorted by residual: bond pdb=" N ASP A 215 " pdb=" CA ASP A 215 " ideal model delta sigma weight residual 1.457 1.489 -0.032 1.17e-02 7.31e+03 7.36e+00 bond pdb=" C VAL A 860 " pdb=" N LEU A 861 " ideal model delta sigma weight residual 1.331 1.303 0.028 1.48e-02 4.57e+03 3.57e+00 bond pdb=" CB CYS D 525 " pdb=" SG CYS D 525 " ideal model delta sigma weight residual 1.808 1.868 -0.060 3.30e-02 9.18e+02 3.33e+00 bond pdb=" N ASN A 87 " pdb=" CA ASN A 87 " ideal model delta sigma weight residual 1.459 1.479 -0.020 1.16e-02 7.43e+03 2.97e+00 bond pdb=" N SER B 19 " pdb=" CA SER B 19 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 2.93e+00 ... (remaining 30439 not shown) Histogram of bond angle deviations from ideal: 99.07 - 106.07: 689 106.07 - 113.06: 16138 113.06 - 120.06: 10331 120.06 - 127.06: 13895 127.06 - 134.05: 343 Bond angle restraints: 41396 Sorted by residual: angle pdb=" N SER A 151 " pdb=" CA SER A 151 " pdb=" CB SER A 151 " ideal model delta sigma weight residual 114.17 109.87 4.30 1.14e+00 7.69e-01 1.42e+01 angle pdb=" C PHE A 86 " pdb=" N ASN A 87 " pdb=" CA ASN A 87 " ideal model delta sigma weight residual 120.79 125.91 -5.12 1.39e+00 5.18e-01 1.36e+01 angle pdb=" C ARG A 214 " pdb=" N ASP A 215 " pdb=" CA ASP A 215 " ideal model delta sigma weight residual 121.19 126.98 -5.79 1.59e+00 3.96e-01 1.33e+01 angle pdb=" C LYS A 147 " pdb=" CA LYS A 147 " pdb=" CB LYS A 147 " ideal model delta sigma weight residual 110.96 115.65 -4.69 1.54e+00 4.22e-01 9.27e+00 angle pdb=" N LYS A 147 " pdb=" CA LYS A 147 " pdb=" C LYS A 147 " ideal model delta sigma weight residual 110.97 107.91 3.06 1.09e+00 8.42e-01 7.90e+00 ... (remaining 41391 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.99: 16896 17.99 - 35.99: 1012 35.99 - 53.98: 151 53.98 - 71.97: 43 71.97 - 89.97: 34 Dihedral angle restraints: 18136 sinusoidal: 7139 harmonic: 10997 Sorted by residual: dihedral pdb=" CB CYS A 391 " pdb=" SG CYS A 391 " pdb=" SG CYS A 525 " pdb=" CB CYS A 525 " ideal model delta sinusoidal sigma weight residual 93.00 34.20 58.80 1 1.00e+01 1.00e-02 4.63e+01 dihedral pdb=" CA ARG A 214 " pdb=" C ARG A 214 " pdb=" N ASP A 215 " pdb=" CA ASP A 215 " ideal model delta harmonic sigma weight residual -180.00 -147.96 -32.04 0 5.00e+00 4.00e-02 4.11e+01 dihedral pdb=" CB CYS D 391 " pdb=" SG CYS D 391 " pdb=" SG CYS D 525 " pdb=" CB CYS D 525 " ideal model delta sinusoidal sigma weight residual 93.00 44.66 48.34 1 1.00e+01 1.00e-02 3.22e+01 ... (remaining 18133 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.033: 3039 0.033 - 0.066: 1099 0.066 - 0.099: 234 0.099 - 0.132: 226 0.132 - 0.165: 18 Chirality restraints: 4616 Sorted by residual: chirality pdb=" CA ILE A 896 " pdb=" N ILE A 896 " pdb=" C ILE A 896 " pdb=" CB ILE A 896 " both_signs ideal model delta sigma weight residual False 2.43 2.60 -0.17 2.00e-01 2.50e+01 6.83e-01 chirality pdb=" CA ILE C 714 " pdb=" N ILE C 714 " pdb=" C ILE C 714 " pdb=" CB ILE C 714 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.16 2.00e-01 2.50e+01 6.31e-01 chirality pdb=" CA ILE A 714 " pdb=" N ILE A 714 " pdb=" C ILE A 714 " pdb=" CB ILE A 714 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.15 2.00e-01 2.50e+01 5.91e-01 ... (remaining 4613 not shown) Planarity restraints: 5375 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C THR C 599 " -0.024 5.00e-02 4.00e+02 3.62e-02 2.10e+00 pdb=" N PRO C 600 " 0.063 5.00e-02 4.00e+02 pdb=" CA PRO C 600 " -0.018 5.00e-02 4.00e+02 pdb=" CD PRO C 600 " -0.020 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA VAL C 130 " -0.007 2.00e-02 2.50e+03 1.41e-02 1.98e+00 pdb=" C VAL C 130 " 0.024 2.00e-02 2.50e+03 pdb=" O VAL C 130 " -0.009 2.00e-02 2.50e+03 pdb=" N CYS C 131 " -0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C VAL B 283 " 0.021 5.00e-02 4.00e+02 3.17e-02 1.61e+00 pdb=" N PRO B 284 " -0.055 5.00e-02 4.00e+02 pdb=" CA PRO B 284 " 0.016 5.00e-02 4.00e+02 pdb=" CD PRO B 284 " 0.018 5.00e-02 4.00e+02 ... (remaining 5372 not shown) Histogram of nonbonded interaction distances: 2.08 - 2.64: 323 2.64 - 3.21: 26511 3.21 - 3.77: 43677 3.77 - 4.34: 62475 4.34 - 4.90: 103405 Nonbonded interactions: 236391 Sorted by model distance: nonbonded pdb=" O GLN C 755 " pdb=" OG SER A 968 " model vdw 2.076 2.440 nonbonded pdb=" O GLN A 755 " pdb=" OG SER D 968 " model vdw 2.079 2.440 nonbonded pdb=" OG SER D 708 " pdb=" OG SER D 711 " model vdw 2.140 2.440 nonbonded pdb=" OG1 THR A 883 " pdb=" OH TYR D 707 " model vdw 2.186 2.440 nonbonded pdb=" O VAL C1040 " pdb=" OG SER D1030 " model vdw 2.202 2.440 ... (remaining 236386 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' selection = chain 'C' selection = chain 'D' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.590 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: 0.020 Extract box with map and model: 11.400 Check model and map are aligned: 0.450 Set scattering table: 0.270 Process input model: 82.430 Find NCS groups from input model: 1.750 Set up NCS constraints: 0.160 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:3.050 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 103.130 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6704 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 : 0.004 0.060 30444 Z= 0.244 Angle : 0.594 6.664 41396 Z= 0.334 Chirality : 0.042 0.165 4616 Planarity : 0.003 0.036 5375 Dihedral : 12.548 89.967 10934 Min Nonbonded Distance : 2.076 Molprobity Statistics. All-atom Clashscore : 1.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.05 % Favored : 96.95 % Rotamer: Outliers : 0.12 % Allowed : 1.61 % Favored : 98.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -3.42 (0.11), residues: 3733 helix: -2.51 (0.11), residues: 998 sheet: -2.18 (0.17), residues: 684 loop : -2.16 (0.12), residues: 2051 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP B 203 HIS 0.003 0.001 HIS A 655 PHE 0.018 0.001 PHE A 906 TYR 0.012 0.001 TYR A 707 ARG 0.003 0.000 ARG A 44 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7466 Ramachandran restraints generated. 3733 Oldfield, 0 Emsley, 3733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7466 Ramachandran restraints generated. 3733 Oldfield, 0 Emsley, 3733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 698 residues out of total 3302 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 694 time to evaluate : 3.651 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: C 94 SER cc_start: 0.8302 (m) cc_final: 0.7983 (p) REVERT: C 133 PHE cc_start: 0.6678 (m-80) cc_final: 0.6477 (m-10) REVERT: C 140 PHE cc_start: 0.4865 (p90) cc_final: 0.3872 (p90) REVERT: C 141 LEU cc_start: 0.6148 (mt) cc_final: 0.5920 (mt) REVERT: C 166 CYS cc_start: 0.6476 (OUTLIER) cc_final: 0.6012 (t) REVERT: C 236 THR cc_start: 0.8867 (p) cc_final: 0.8566 (t) REVERT: C 258 TRP cc_start: 0.4894 (m-10) cc_final: 0.4361 (m-10) REVERT: C 357 ARG cc_start: 0.5471 (ttt180) cc_final: 0.5057 (mpt-90) REVERT: C 369 TYR cc_start: 0.6019 (t80) cc_final: 0.5606 (p90) REVERT: C 541 PHE cc_start: 0.5919 (m-80) cc_final: 0.5166 (m-80) REVERT: C 557 LYS cc_start: 0.7190 (mttt) cc_final: 0.6759 (mtpp) REVERT: C 585 LEU cc_start: 0.7657 (mt) cc_final: 0.7320 (mt) REVERT: C 673 SER cc_start: 0.8509 (p) cc_final: 0.8043 (m) REVERT: C 747 THR cc_start: 0.8908 (m) cc_final: 0.8680 (p) REVERT: C 748 GLU cc_start: 0.7534 (mp0) cc_final: 0.7221 (mp0) REVERT: C 941 THR cc_start: 0.7683 (m) cc_final: 0.7372 (p) REVERT: C 1047 TYR cc_start: 0.8595 (m-80) cc_final: 0.7938 (m-80) REVERT: A 118 LEU cc_start: 0.7871 (mt) cc_final: 0.7628 (mt) REVERT: A 129 LYS cc_start: 0.7067 (mttm) cc_final: 0.6838 (tptp) REVERT: A 170 TYR cc_start: 0.8254 (t80) cc_final: 0.7591 (t80) REVERT: A 287 ASP cc_start: 0.8335 (t0) cc_final: 0.8000 (m-30) REVERT: A 368 LEU cc_start: 0.6810 (tp) cc_final: 0.6384 (tp) REVERT: A 436 TRP cc_start: 0.5393 (t60) cc_final: 0.4938 (t60) REVERT: A 508 TYR cc_start: 0.6982 (m-80) cc_final: 0.6406 (m-80) REVERT: A 869 MET cc_start: 0.8614 (mtt) cc_final: 0.8405 (mtt) REVERT: A 896 ILE cc_start: 0.6835 (mt) cc_final: 0.6543 (mt) REVERT: A 941 THR cc_start: 0.6803 (m) cc_final: 0.6226 (p) REVERT: B 114 LYS cc_start: 0.6179 (mttt) cc_final: 0.5933 (tttt) REVERT: B 131 LYS cc_start: 0.3236 (pttt) cc_final: 0.3032 (pttm) REVERT: B 177 ARG cc_start: 0.3721 (ttp80) cc_final: 0.3124 (ttt90) REVERT: B 215 TYR cc_start: 0.2183 (m-80) cc_final: 0.1960 (m-80) REVERT: B 323 MET cc_start: 0.5935 (mmt) cc_final: 0.5610 (mmt) REVERT: B 474 MET cc_start: 0.0337 (tpp) cc_final: -0.0379 (tpp) REVERT: B 555 PHE cc_start: 0.4120 (t80) cc_final: 0.3729 (t80) REVERT: D 48 LEU cc_start: 0.8239 (tp) cc_final: 0.8012 (mt) REVERT: D 170 TYR cc_start: 0.7122 (t80) cc_final: 0.6595 (t80) REVERT: D 216 LEU cc_start: 0.7607 (tp) cc_final: 0.7393 (tp) REVERT: D 274 THR cc_start: 0.8846 (m) cc_final: 0.8576 (m) REVERT: D 390 LEU cc_start: 0.6877 (mp) cc_final: 0.6299 (tp) REVERT: D 532 ASN cc_start: 0.8429 (p0) cc_final: 0.8089 (t0) REVERT: D 751 ASN cc_start: 0.8493 (m-40) cc_final: 0.8226 (m-40) outliers start: 4 outliers final: 1 residues processed: 697 average time/residue: 0.4356 time to fit residues: 471.9048 Evaluate side-chains 366 residues out of total 3302 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 364 time to evaluate : 3.690 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 166 CYS Chi-restraints excluded: chain D residue 391 CYS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 318 optimal weight: 0.3980 chunk 285 optimal weight: 0.9980 chunk 158 optimal weight: 6.9990 chunk 97 optimal weight: 0.8980 chunk 192 optimal weight: 2.9990 chunk 152 optimal weight: 7.9990 chunk 295 optimal weight: 3.9990 chunk 114 optimal weight: 7.9990 chunk 179 optimal weight: 2.9990 chunk 219 optimal weight: 7.9990 chunk 342 optimal weight: 3.9990 overall best weight: 1.6584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 99 ASN C 245 HIS C 519 HIS C 564 GLN C 655 HIS ** C 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 99 ASN A 134 GLN ** A 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 188 ASN A 394 ASN ** A 556 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 655 HIS A1113 GLN ** B 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 34 HIS B 49 ASN ** B 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 149 ASN B 159 ASN B 241 HIS B 472 GLN B 522 GLN B 572 ASN D 14 GLN D 137 ASN ** D 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 334 ASN D 437 ASN ** D 787 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 895 GLN D 935 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6944 moved from start: 0.3082 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.074 30444 Z= 0.266 Angle : 0.601 8.442 41396 Z= 0.313 Chirality : 0.046 0.221 4616 Planarity : 0.004 0.057 5375 Dihedral : 4.246 48.122 4052 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 7.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.05 % Favored : 96.95 % Rotamer: Outliers : 1.85 % Allowed : 9.12 % Favored : 89.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % 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: -1.68 (0.12), residues: 3733 helix: -0.28 (0.15), residues: 1024 sheet: -1.20 (0.17), residues: 715 loop : -1.52 (0.12), residues: 1994 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 886 HIS 0.007 0.001 HIS A 49 PHE 0.024 0.002 PHE A 43 TYR 0.029 0.002 TYR D 495 ARG 0.018 0.001 ARG A 44 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7466 Ramachandran restraints generated. 3733 Oldfield, 0 Emsley, 3733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7466 Ramachandran restraints generated. 3733 Oldfield, 0 Emsley, 3733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 494 residues out of total 3302 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 61 poor density : 433 time to evaluate : 3.755 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: C 140 PHE cc_start: 0.5339 (p90) cc_final: 0.4942 (p90) REVERT: C 166 CYS cc_start: 0.6852 (OUTLIER) cc_final: 0.6559 (p) REVERT: C 236 THR cc_start: 0.8875 (p) cc_final: 0.8583 (t) REVERT: C 304 LYS cc_start: 0.8934 (tmtt) cc_final: 0.8501 (tmmt) REVERT: C 357 ARG cc_start: 0.5040 (ttt180) cc_final: 0.4744 (mpt-90) REVERT: C 941 THR cc_start: 0.7417 (m) cc_final: 0.7178 (p) REVERT: C 1111 GLU cc_start: 0.6534 (pt0) cc_final: 0.6194 (pt0) REVERT: A 170 TYR cc_start: 0.8086 (t80) cc_final: 0.7383 (t80) REVERT: A 287 ASP cc_start: 0.8467 (t0) cc_final: 0.8070 (m-30) REVERT: A 508 TYR cc_start: 0.7216 (m-80) cc_final: 0.6793 (m-80) REVERT: A 516 GLU cc_start: 0.4532 (OUTLIER) cc_final: 0.3976 (pm20) REVERT: A 537 LYS cc_start: 0.8426 (mmtt) cc_final: 0.8217 (mmtm) REVERT: A 750 SER cc_start: 0.8833 (m) cc_final: 0.8256 (t) REVERT: A 1040 VAL cc_start: 0.8811 (OUTLIER) cc_final: 0.8377 (p) REVERT: B 114 LYS cc_start: 0.6145 (mttt) cc_final: 0.5944 (tttt) REVERT: B 323 MET cc_start: 0.5887 (mmt) cc_final: 0.5273 (mmm) REVERT: B 455 MET cc_start: 0.5495 (tmm) cc_final: 0.5250 (ppp) REVERT: B 474 MET cc_start: -0.0171 (tpp) cc_final: -0.0820 (mmp) REVERT: D 128 ILE cc_start: 0.8487 (mp) cc_final: 0.7877 (pt) REVERT: D 140 PHE cc_start: 0.6389 (p90) cc_final: 0.5662 (p90) REVERT: D 170 TYR cc_start: 0.7395 (t80) cc_final: 0.6730 (t80) REVERT: D 342 PHE cc_start: 0.7505 (m-80) cc_final: 0.7223 (m-80) REVERT: D 365 TYR cc_start: 0.7783 (m-80) cc_final: 0.7538 (m-80) REVERT: D 532 ASN cc_start: 0.8526 (p0) cc_final: 0.8064 (t0) REVERT: D 703 ASN cc_start: 0.8464 (t0) cc_final: 0.8194 (t0) REVERT: D 1019 ARG cc_start: 0.7675 (tpt170) cc_final: 0.7289 (tpt170) outliers start: 61 outliers final: 42 residues processed: 473 average time/residue: 0.4242 time to fit residues: 315.6471 Evaluate side-chains 362 residues out of total 3302 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 317 time to evaluate : 3.349 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 166 CYS Chi-restraints excluded: chain C residue 294 ASP Chi-restraints excluded: chain C residue 519 HIS Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 709 ASN Chi-restraints excluded: chain C residue 734 THR Chi-restraints excluded: chain C residue 761 THR Chi-restraints excluded: chain C residue 914 ASN Chi-restraints excluded: chain C residue 979 ASP Chi-restraints excluded: chain C residue 981 LEU Chi-restraints excluded: chain C residue 1055 SER Chi-restraints excluded: chain C residue 1127 ASP Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 374 PHE Chi-restraints excluded: chain A residue 389 ASP Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 516 GLU Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 586 ASP Chi-restraints excluded: chain A residue 592 PHE Chi-restraints excluded: chain A residue 867 ASP Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 1040 VAL Chi-restraints excluded: chain A residue 1119 ASN Chi-restraints excluded: chain A residue 1136 THR Chi-restraints excluded: chain B residue 292 ASP Chi-restraints excluded: chain B residue 306 ARG Chi-restraints excluded: chain B residue 329 GLU Chi-restraints excluded: chain B residue 408 MET Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 127 VAL Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 240 THR Chi-restraints excluded: chain D residue 391 CYS Chi-restraints excluded: chain D residue 738 CYS Chi-restraints excluded: chain D residue 914 ASN Chi-restraints excluded: chain D residue 1097 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 190 optimal weight: 4.9990 chunk 106 optimal weight: 10.0000 chunk 284 optimal weight: 6.9990 chunk 233 optimal weight: 0.9990 chunk 94 optimal weight: 0.5980 chunk 342 optimal weight: 3.9990 chunk 370 optimal weight: 1.9990 chunk 305 optimal weight: 5.9990 chunk 340 optimal weight: 4.9990 chunk 116 optimal weight: 0.2980 chunk 275 optimal weight: 3.9990 overall best weight: 1.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 762 GLN C 895 GLN C 907 ASN A 49 HIS ** A 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 487 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 556 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1113 GLN ** B 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 159 ASN B 508 ASN B 535 HIS D 115 GLN ** D 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 334 ASN ** D 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 437 ASN D 655 HIS D 787 GLN D 965 GLN ** D1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7022 moved from start: 0.4068 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.077 30444 Z= 0.244 Angle : 0.561 9.984 41396 Z= 0.290 Chirality : 0.045 0.177 4616 Planarity : 0.004 0.055 5375 Dihedral : 4.209 34.767 4052 Min Nonbonded Distance : 2.128 Molprobity Statistics. All-atom Clashscore : 8.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 2.45 % Allowed : 12.02 % Favored : 85.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % 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: -1.00 (0.13), residues: 3733 helix: 0.53 (0.16), residues: 1007 sheet: -0.68 (0.18), residues: 712 loop : -1.27 (0.13), residues: 2014 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP C 436 HIS 0.024 0.001 HIS C 519 PHE 0.025 0.002 PHE C 133 TYR 0.024 0.002 TYR D 495 ARG 0.008 0.001 ARG A1091 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7466 Ramachandran restraints generated. 3733 Oldfield, 0 Emsley, 3733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7466 Ramachandran restraints generated. 3733 Oldfield, 0 Emsley, 3733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 454 residues out of total 3302 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 81 poor density : 373 time to evaluate : 3.384 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: C 140 PHE cc_start: 0.5521 (p90) cc_final: 0.5097 (p90) REVERT: C 236 THR cc_start: 0.8899 (p) cc_final: 0.8649 (t) REVERT: C 304 LYS cc_start: 0.8922 (tmtt) cc_final: 0.8512 (tmmt) REVERT: C 357 ARG cc_start: 0.5127 (ttt180) cc_final: 0.4804 (mpt-90) REVERT: C 1139 ASP cc_start: 0.8028 (t0) cc_final: 0.7621 (t70) REVERT: A 170 TYR cc_start: 0.8193 (t80) cc_final: 0.7493 (t80) REVERT: A 287 ASP cc_start: 0.8469 (t0) cc_final: 0.8111 (m-30) REVERT: A 516 GLU cc_start: 0.4593 (OUTLIER) cc_final: 0.3986 (pm20) REVERT: A 750 SER cc_start: 0.8707 (m) cc_final: 0.8263 (t) REVERT: A 779 GLN cc_start: 0.8534 (tp40) cc_final: 0.8318 (tm-30) REVERT: A 1040 VAL cc_start: 0.8929 (OUTLIER) cc_final: 0.8523 (p) REVERT: B 50 TYR cc_start: 0.7872 (t80) cc_final: 0.7637 (t80) REVERT: B 323 MET cc_start: 0.5882 (mmt) cc_final: 0.5132 (mmm) REVERT: B 366 MET cc_start: 0.0871 (tpt) cc_final: 0.0477 (tpt) REVERT: B 398 GLU cc_start: 0.3669 (OUTLIER) cc_final: 0.3202 (pm20) REVERT: B 474 MET cc_start: -0.0152 (tpp) cc_final: -0.0641 (mmp) REVERT: B 475 LYS cc_start: 0.7658 (mttm) cc_final: 0.7290 (mttm) REVERT: D 128 ILE cc_start: 0.8522 (mp) cc_final: 0.8273 (mp) REVERT: D 170 TYR cc_start: 0.7377 (t80) cc_final: 0.6921 (t80) REVERT: D 365 TYR cc_start: 0.7851 (m-80) cc_final: 0.7553 (m-80) REVERT: D 387 LEU cc_start: 0.8263 (tp) cc_final: 0.8056 (tp) REVERT: D 424 LYS cc_start: 0.6219 (ttmm) cc_final: 0.5939 (tptt) REVERT: D 453 TYR cc_start: 0.4199 (p90) cc_final: 0.3586 (p90) REVERT: D 532 ASN cc_start: 0.8502 (p0) cc_final: 0.8122 (t0) outliers start: 81 outliers final: 57 residues processed: 429 average time/residue: 0.3923 time to fit residues: 275.4640 Evaluate side-chains 362 residues out of total 3302 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 302 time to evaluate : 3.768 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 166 CYS Chi-restraints excluded: chain C residue 215 ASP Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 294 ASP Chi-restraints excluded: chain C residue 317 ASN Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 709 ASN Chi-restraints excluded: chain C residue 734 THR Chi-restraints excluded: chain C residue 761 THR Chi-restraints excluded: chain C residue 914 ASN Chi-restraints excluded: chain C residue 979 ASP Chi-restraints excluded: chain C residue 1055 SER Chi-restraints excluded: chain C residue 1116 THR Chi-restraints excluded: chain C residue 1123 SER Chi-restraints excluded: chain C residue 1127 ASP Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 374 PHE Chi-restraints excluded: chain A residue 389 ASP Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 516 GLU Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 615 VAL Chi-restraints excluded: chain A residue 661 GLU Chi-restraints excluded: chain A residue 709 ASN Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 887 THR Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 1040 VAL Chi-restraints excluded: chain A residue 1119 ASN Chi-restraints excluded: chain A residue 1136 THR Chi-restraints excluded: chain B residue 136 ASP Chi-restraints excluded: chain B residue 154 ASN Chi-restraints excluded: chain B residue 360 MET Chi-restraints excluded: chain B residue 398 GLU Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 127 VAL Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 240 THR Chi-restraints excluded: chain D residue 525 CYS Chi-restraints excluded: chain D residue 546 LEU Chi-restraints excluded: chain D residue 552 LEU Chi-restraints excluded: chain D residue 582 LEU Chi-restraints excluded: chain D residue 584 ILE Chi-restraints excluded: chain D residue 651 ILE Chi-restraints excluded: chain D residue 738 CYS Chi-restraints excluded: chain D residue 750 SER Chi-restraints excluded: chain D residue 760 CYS Chi-restraints excluded: chain D residue 914 ASN Chi-restraints excluded: chain D residue 976 VAL Chi-restraints excluded: chain D residue 993 ILE Chi-restraints excluded: chain D residue 1097 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 338 optimal weight: 6.9990 chunk 257 optimal weight: 9.9990 chunk 177 optimal weight: 4.9990 chunk 37 optimal weight: 7.9990 chunk 163 optimal weight: 0.6980 chunk 230 optimal weight: 10.0000 chunk 344 optimal weight: 0.9990 chunk 364 optimal weight: 3.9990 chunk 179 optimal weight: 2.9990 chunk 326 optimal weight: 0.0980 chunk 98 optimal weight: 4.9990 overall best weight: 1.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 69 HIS ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 343 ASN C 519 HIS C 907 ASN C1119 ASN A 173 GLN A 239 GLN ** A 481 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 487 ASN ** A 556 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1113 GLN ** B 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 121 ASN B 159 ASN B 508 ASN ** D 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 334 ASN ** D 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 437 ASN ** D 563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 901 GLN D1010 GLN ** D1054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7072 moved from start: 0.4807 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.082 30444 Z= 0.267 Angle : 0.572 9.098 41396 Z= 0.297 Chirality : 0.045 0.210 4616 Planarity : 0.004 0.051 5375 Dihedral : 4.350 24.972 4051 Min Nonbonded Distance : 2.103 Molprobity Statistics. All-atom Clashscore : 10.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.67 % Favored : 96.33 % Rotamer: Outliers : 3.09 % Allowed : 13.93 % Favored : 82.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % 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: -0.80 (0.13), residues: 3733 helix: 0.76 (0.16), residues: 995 sheet: -0.48 (0.19), residues: 705 loop : -1.21 (0.13), residues: 2033 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP C 436 HIS 0.008 0.001 HIS C 519 PHE 0.026 0.002 PHE A 43 TYR 0.027 0.002 TYR D 495 ARG 0.005 0.001 ARG A 452 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7466 Ramachandran restraints generated. 3733 Oldfield, 0 Emsley, 3733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7466 Ramachandran restraints generated. 3733 Oldfield, 0 Emsley, 3733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 439 residues out of total 3302 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 102 poor density : 337 time to evaluate : 3.653 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: C 140 PHE cc_start: 0.5672 (p90) cc_final: 0.5073 (p90) REVERT: C 304 LYS cc_start: 0.8887 (tmtt) cc_final: 0.8361 (tmmt) REVERT: C 357 ARG cc_start: 0.5074 (ttt180) cc_final: 0.4733 (mpt-90) REVERT: C 557 LYS cc_start: 0.7642 (mtpp) cc_final: 0.7433 (ptpt) REVERT: A 44 ARG cc_start: 0.4216 (OUTLIER) cc_final: 0.3427 (mtt90) REVERT: A 170 TYR cc_start: 0.8344 (t80) cc_final: 0.7620 (t80) REVERT: A 200 TYR cc_start: 0.7219 (m-80) cc_final: 0.6818 (m-80) REVERT: A 392 PHE cc_start: 0.4969 (OUTLIER) cc_final: 0.3655 (m-80) REVERT: A 697 MET cc_start: 0.8219 (ptm) cc_final: 0.8018 (ptm) REVERT: A 750 SER cc_start: 0.8640 (m) cc_final: 0.8286 (t) REVERT: A 1040 VAL cc_start: 0.8944 (OUTLIER) cc_final: 0.8648 (p) REVERT: B 50 TYR cc_start: 0.7918 (t80) cc_final: 0.7678 (t80) REVERT: B 323 MET cc_start: 0.5840 (mmt) cc_final: 0.5179 (mmm) REVERT: B 474 MET cc_start: -0.0280 (tpp) cc_final: -0.0755 (mmp) REVERT: B 475 LYS cc_start: 0.7646 (mttm) cc_final: 0.7276 (mttm) REVERT: D 170 TYR cc_start: 0.7577 (t80) cc_final: 0.7136 (t80) REVERT: D 365 TYR cc_start: 0.7851 (m-80) cc_final: 0.7598 (m-80) REVERT: D 379 CYS cc_start: 0.0954 (OUTLIER) cc_final: 0.0597 (p) REVERT: D 532 ASN cc_start: 0.8445 (p0) cc_final: 0.8132 (t0) outliers start: 102 outliers final: 73 residues processed: 410 average time/residue: 0.3957 time to fit residues: 265.7260 Evaluate side-chains 369 residues out of total 3302 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 77 poor density : 292 time to evaluate : 3.496 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 215 ASP Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 294 ASP Chi-restraints excluded: chain C residue 519 HIS Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 709 ASN Chi-restraints excluded: chain C residue 734 THR Chi-restraints excluded: chain C residue 761 THR Chi-restraints excluded: chain C residue 780 GLU Chi-restraints excluded: chain C residue 914 ASN Chi-restraints excluded: chain C residue 979 ASP Chi-restraints excluded: chain C residue 1055 SER Chi-restraints excluded: chain C residue 1116 THR Chi-restraints excluded: chain C residue 1123 SER Chi-restraints excluded: chain C residue 1127 ASP Chi-restraints excluded: chain A residue 44 ARG Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 374 PHE Chi-restraints excluded: chain A residue 385 THR Chi-restraints excluded: chain A residue 389 ASP Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 615 VAL Chi-restraints excluded: chain A residue 661 GLU Chi-restraints excluded: chain A residue 709 ASN Chi-restraints excluded: chain A residue 887 THR Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 993 ILE Chi-restraints excluded: chain A residue 1030 SER Chi-restraints excluded: chain A residue 1040 VAL Chi-restraints excluded: chain A residue 1100 THR Chi-restraints excluded: chain A residue 1119 ASN Chi-restraints excluded: chain A residue 1136 THR Chi-restraints excluded: chain B residue 154 ASN Chi-restraints excluded: chain B residue 292 ASP Chi-restraints excluded: chain B residue 329 GLU Chi-restraints excluded: chain B residue 360 MET Chi-restraints excluded: chain B residue 398 GLU Chi-restraints excluded: chain B residue 408 MET Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 127 VAL Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 178 ASP Chi-restraints excluded: chain D residue 240 THR Chi-restraints excluded: chain D residue 274 THR Chi-restraints excluded: chain D residue 379 CYS Chi-restraints excluded: chain D residue 389 ASP Chi-restraints excluded: chain D residue 450 ASN Chi-restraints excluded: chain D residue 525 CYS Chi-restraints excluded: chain D residue 546 LEU Chi-restraints excluded: chain D residue 582 LEU Chi-restraints excluded: chain D residue 584 ILE Chi-restraints excluded: chain D residue 591 SER Chi-restraints excluded: chain D residue 608 VAL Chi-restraints excluded: chain D residue 738 CYS Chi-restraints excluded: chain D residue 750 SER Chi-restraints excluded: chain D residue 760 CYS Chi-restraints excluded: chain D residue 881 THR Chi-restraints excluded: chain D residue 914 ASN Chi-restraints excluded: chain D residue 993 ILE Chi-restraints excluded: chain D residue 1040 VAL Chi-restraints excluded: chain D residue 1097 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 303 optimal weight: 6.9990 chunk 206 optimal weight: 1.9990 chunk 5 optimal weight: 4.9990 chunk 271 optimal weight: 9.9990 chunk 150 optimal weight: 10.0000 chunk 310 optimal weight: 9.9990 chunk 251 optimal weight: 8.9990 chunk 0 optimal weight: 9.9990 chunk 186 optimal weight: 2.9990 chunk 327 optimal weight: 0.8980 chunk 91 optimal weight: 0.6980 overall best weight: 2.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 115 GLN ** C 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 907 ASN ** A 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 481 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1113 GLN ** B 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 159 ASN ** D 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 245 HIS D 334 ASN ** D 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 460 ASN ** D 563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 895 GLN D1010 GLN ** D1054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1106 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7130 moved from start: 0.5484 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.097 30444 Z= 0.331 Angle : 0.630 9.271 41396 Z= 0.329 Chirality : 0.046 0.210 4616 Planarity : 0.004 0.055 5375 Dihedral : 4.690 25.532 4050 Min Nonbonded Distance : 2.067 Molprobity Statistics. All-atom Clashscore : 12.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.28 % Favored : 94.72 % Rotamer: Outliers : 3.42 % Allowed : 14.99 % Favored : 81.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % 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: -0.89 (0.13), residues: 3733 helix: 0.69 (0.17), residues: 979 sheet: -0.39 (0.19), residues: 707 loop : -1.32 (0.13), residues: 2047 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP C 436 HIS 0.015 0.001 HIS C 519 PHE 0.027 0.002 PHE D 497 TYR 0.027 0.002 TYR D 495 ARG 0.008 0.001 ARG A 452 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7466 Ramachandran restraints generated. 3733 Oldfield, 0 Emsley, 3733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7466 Ramachandran restraints generated. 3733 Oldfield, 0 Emsley, 3733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 448 residues out of total 3302 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 113 poor density : 335 time to evaluate : 3.872 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 140 PHE cc_start: 0.6282 (p90) cc_final: 0.5580 (p90) REVERT: C 153 MET cc_start: 0.0678 (tpt) cc_final: 0.0339 (tpt) REVERT: C 242 LEU cc_start: 0.7084 (mp) cc_final: 0.6761 (mt) REVERT: C 357 ARG cc_start: 0.5231 (ttt180) cc_final: 0.4861 (mpt-90) REVERT: C 439 ASN cc_start: 0.6353 (OUTLIER) cc_final: 0.5157 (t0) REVERT: C 572 THR cc_start: 0.8095 (OUTLIER) cc_final: 0.7659 (p) REVERT: C 900 MET cc_start: 0.8508 (mtp) cc_final: 0.8305 (mtp) REVERT: A 44 ARG cc_start: 0.4624 (OUTLIER) cc_final: 0.3493 (mtt90) REVERT: A 170 TYR cc_start: 0.8273 (t80) cc_final: 0.7673 (t80) REVERT: A 392 PHE cc_start: 0.4648 (OUTLIER) cc_final: 0.3617 (m-80) REVERT: A 571 ASP cc_start: 0.6863 (m-30) cc_final: 0.6547 (t0) REVERT: A 750 SER cc_start: 0.8680 (m) cc_final: 0.8288 (t) REVERT: A 858 LEU cc_start: 0.9192 (OUTLIER) cc_final: 0.8848 (mt) REVERT: B 35 GLU cc_start: 0.6389 (mt-10) cc_final: 0.5959 (tp30) REVERT: B 41 TYR cc_start: 0.6374 (m-10) cc_final: 0.5986 (m-10) REVERT: B 50 TYR cc_start: 0.8054 (t80) cc_final: 0.7805 (t80) REVERT: B 323 MET cc_start: 0.5901 (mmt) cc_final: 0.5232 (mtm) REVERT: B 474 MET cc_start: -0.0337 (tpp) cc_final: -0.0795 (mmp) REVERT: D 164 ASN cc_start: 0.5895 (p0) cc_final: 0.5615 (p0) REVERT: D 170 TYR cc_start: 0.7619 (t80) cc_final: 0.7171 (t80) REVERT: D 244 LEU cc_start: 0.2112 (mp) cc_final: 0.1838 (mt) REVERT: D 379 CYS cc_start: 0.1371 (OUTLIER) cc_final: 0.1015 (p) REVERT: D 532 ASN cc_start: 0.8542 (p0) cc_final: 0.8267 (t0) outliers start: 113 outliers final: 82 residues processed: 415 average time/residue: 0.3897 time to fit residues: 269.0582 Evaluate side-chains 373 residues out of total 3302 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 88 poor density : 285 time to evaluate : 3.645 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 215 ASP Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 294 ASP Chi-restraints excluded: chain C residue 439 ASN Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 572 THR Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 734 THR Chi-restraints excluded: chain C residue 747 THR Chi-restraints excluded: chain C residue 761 THR Chi-restraints excluded: chain C residue 780 GLU Chi-restraints excluded: chain C residue 913 GLN Chi-restraints excluded: chain C residue 914 ASN Chi-restraints excluded: chain C residue 952 VAL Chi-restraints excluded: chain C residue 979 ASP Chi-restraints excluded: chain C residue 1055 SER Chi-restraints excluded: chain C residue 1116 THR Chi-restraints excluded: chain C residue 1123 SER Chi-restraints excluded: chain C residue 1127 ASP Chi-restraints excluded: chain A residue 44 ARG Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 131 CYS Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 314 GLN Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 374 PHE Chi-restraints excluded: chain A residue 389 ASP Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 615 VAL Chi-restraints excluded: chain A residue 661 GLU Chi-restraints excluded: chain A residue 709 ASN Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 887 THR Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 993 ILE Chi-restraints excluded: chain A residue 1030 SER Chi-restraints excluded: chain A residue 1100 THR Chi-restraints excluded: chain A residue 1119 ASN Chi-restraints excluded: chain A residue 1136 THR Chi-restraints excluded: chain B residue 49 ASN Chi-restraints excluded: chain B residue 136 ASP Chi-restraints excluded: chain B residue 156 LEU Chi-restraints excluded: chain B residue 274 PHE Chi-restraints excluded: chain B residue 292 ASP Chi-restraints excluded: chain B residue 322 ASN Chi-restraints excluded: chain B residue 329 GLU Chi-restraints excluded: chain B residue 360 MET Chi-restraints excluded: chain B residue 398 GLU Chi-restraints excluded: chain B residue 408 MET Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 127 VAL Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 178 ASP Chi-restraints excluded: chain D residue 240 THR Chi-restraints excluded: chain D residue 274 THR Chi-restraints excluded: chain D residue 379 CYS Chi-restraints excluded: chain D residue 389 ASP Chi-restraints excluded: chain D residue 450 ASN Chi-restraints excluded: chain D residue 546 LEU Chi-restraints excluded: chain D residue 552 LEU Chi-restraints excluded: chain D residue 582 LEU Chi-restraints excluded: chain D residue 584 ILE Chi-restraints excluded: chain D residue 591 SER Chi-restraints excluded: chain D residue 608 VAL Chi-restraints excluded: chain D residue 645 THR Chi-restraints excluded: chain D residue 651 ILE Chi-restraints excluded: chain D residue 656 VAL Chi-restraints excluded: chain D residue 738 CYS Chi-restraints excluded: chain D residue 750 SER Chi-restraints excluded: chain D residue 881 THR Chi-restraints excluded: chain D residue 914 ASN Chi-restraints excluded: chain D residue 915 VAL Chi-restraints excluded: chain D residue 976 VAL Chi-restraints excluded: chain D residue 993 ILE Chi-restraints excluded: chain D residue 1040 VAL Chi-restraints excluded: chain D residue 1072 GLU Chi-restraints excluded: chain D residue 1097 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 122 optimal weight: 4.9990 chunk 328 optimal weight: 2.9990 chunk 72 optimal weight: 0.0970 chunk 213 optimal weight: 2.9990 chunk 89 optimal weight: 1.9990 chunk 364 optimal weight: 2.9990 chunk 302 optimal weight: 5.9990 chunk 168 optimal weight: 6.9990 chunk 30 optimal weight: 5.9990 chunk 120 optimal weight: 6.9990 chunk 191 optimal weight: 7.9990 overall best weight: 2.2186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 115 GLN ** C 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 907 ASN C 954 GLN ** C1106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 99 ASN A 134 GLN ** A 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 481 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 487 ASN A 764 ASN ** B 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 159 ASN D 137 ASN ** D 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 334 ASN ** D 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 774 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7144 moved from start: 0.5893 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.095 30444 Z= 0.314 Angle : 0.615 9.549 41396 Z= 0.319 Chirality : 0.046 0.234 4616 Planarity : 0.004 0.066 5375 Dihedral : 4.707 25.810 4050 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 12.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.85 % Favored : 95.15 % Rotamer: Outliers : 3.73 % Allowed : 15.72 % Favored : 80.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % 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: -0.86 (0.13), residues: 3733 helix: 0.74 (0.17), residues: 978 sheet: -0.36 (0.19), residues: 711 loop : -1.33 (0.13), residues: 2044 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP C 436 HIS 0.006 0.001 HIS C 519 PHE 0.030 0.002 PHE A 464 TYR 0.019 0.002 TYR D 495 ARG 0.006 0.001 ARG A 452 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7466 Ramachandran restraints generated. 3733 Oldfield, 0 Emsley, 3733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7466 Ramachandran restraints generated. 3733 Oldfield, 0 Emsley, 3733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 432 residues out of total 3302 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 123 poor density : 309 time to evaluate : 3.567 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 140 PHE cc_start: 0.6339 (p90) cc_final: 0.5550 (p90) REVERT: C 242 LEU cc_start: 0.7079 (mp) cc_final: 0.6782 (mt) REVERT: C 439 ASN cc_start: 0.6196 (OUTLIER) cc_final: 0.5058 (t0) REVERT: C 547 THR cc_start: 0.8052 (p) cc_final: 0.7839 (t) REVERT: C 572 THR cc_start: 0.8129 (OUTLIER) cc_final: 0.7679 (p) REVERT: C 900 MET cc_start: 0.8484 (mtp) cc_final: 0.8227 (mtp) REVERT: C 1047 TYR cc_start: 0.8580 (m-80) cc_final: 0.7883 (m-80) REVERT: A 44 ARG cc_start: 0.4850 (OUTLIER) cc_final: 0.3251 (mtt90) REVERT: A 170 TYR cc_start: 0.8070 (t80) cc_final: 0.7528 (t80) REVERT: A 200 TYR cc_start: 0.7104 (m-80) cc_final: 0.6695 (m-80) REVERT: A 244 LEU cc_start: 0.6674 (mp) cc_final: 0.6138 (mp) REVERT: A 392 PHE cc_start: 0.4736 (OUTLIER) cc_final: 0.3763 (m-80) REVERT: A 571 ASP cc_start: 0.7106 (m-30) cc_final: 0.6592 (t0) REVERT: A 750 SER cc_start: 0.8666 (m) cc_final: 0.8381 (t) REVERT: A 858 LEU cc_start: 0.9106 (OUTLIER) cc_final: 0.8793 (mt) REVERT: A 979 ASP cc_start: 0.7832 (t0) cc_final: 0.7523 (t0) REVERT: A 983 ARG cc_start: 0.7410 (mtp180) cc_final: 0.7173 (mtp180) REVERT: B 35 GLU cc_start: 0.6295 (mt-10) cc_final: 0.5982 (tp30) REVERT: B 50 TYR cc_start: 0.8077 (t80) cc_final: 0.7809 (t80) REVERT: B 323 MET cc_start: 0.5899 (mmt) cc_final: 0.5350 (mtm) REVERT: B 474 MET cc_start: -0.0688 (tpp) cc_final: -0.0930 (tpp) REVERT: D 170 TYR cc_start: 0.7188 (t80) cc_final: 0.6848 (t80) REVERT: D 532 ASN cc_start: 0.8527 (p0) cc_final: 0.8253 (t0) REVERT: D 1019 ARG cc_start: 0.7891 (tpt170) cc_final: 0.7540 (tpt170) outliers start: 123 outliers final: 88 residues processed: 400 average time/residue: 0.4051 time to fit residues: 269.6643 Evaluate side-chains 380 residues out of total 3302 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 93 poor density : 287 time to evaluate : 3.915 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 94 SER Chi-restraints excluded: chain C residue 191 GLU Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 215 ASP Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 240 THR Chi-restraints excluded: chain C residue 439 ASN Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 572 THR Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 734 THR Chi-restraints excluded: chain C residue 761 THR Chi-restraints excluded: chain C residue 867 ASP Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 914 ASN Chi-restraints excluded: chain C residue 952 VAL Chi-restraints excluded: chain C residue 979 ASP Chi-restraints excluded: chain C residue 1017 GLU Chi-restraints excluded: chain C residue 1055 SER Chi-restraints excluded: chain C residue 1116 THR Chi-restraints excluded: chain C residue 1123 SER Chi-restraints excluded: chain C residue 1127 ASP Chi-restraints excluded: chain A residue 44 ARG Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 131 CYS Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 314 GLN Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 374 PHE Chi-restraints excluded: chain A residue 389 ASP Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 438 SER Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 531 THR Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 615 VAL Chi-restraints excluded: chain A residue 661 GLU Chi-restraints excluded: chain A residue 709 ASN Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 887 THR Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 993 ILE Chi-restraints excluded: chain A residue 1030 SER Chi-restraints excluded: chain A residue 1040 VAL Chi-restraints excluded: chain A residue 1041 ASP Chi-restraints excluded: chain A residue 1100 THR Chi-restraints excluded: chain A residue 1119 ASN Chi-restraints excluded: chain A residue 1136 THR Chi-restraints excluded: chain B residue 49 ASN Chi-restraints excluded: chain B residue 136 ASP Chi-restraints excluded: chain B residue 156 LEU Chi-restraints excluded: chain B residue 274 PHE Chi-restraints excluded: chain B residue 292 ASP Chi-restraints excluded: chain B residue 322 ASN Chi-restraints excluded: chain B residue 329 GLU Chi-restraints excluded: chain B residue 360 MET Chi-restraints excluded: chain B residue 398 GLU Chi-restraints excluded: chain B residue 408 MET Chi-restraints excluded: chain B residue 581 VAL Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 178 ASP Chi-restraints excluded: chain D residue 240 THR Chi-restraints excluded: chain D residue 274 THR Chi-restraints excluded: chain D residue 389 ASP Chi-restraints excluded: chain D residue 395 VAL Chi-restraints excluded: chain D residue 513 LEU Chi-restraints excluded: chain D residue 547 THR Chi-restraints excluded: chain D residue 552 LEU Chi-restraints excluded: chain D residue 582 LEU Chi-restraints excluded: chain D residue 584 ILE Chi-restraints excluded: chain D residue 588 THR Chi-restraints excluded: chain D residue 591 SER Chi-restraints excluded: chain D residue 608 VAL Chi-restraints excluded: chain D residue 645 THR Chi-restraints excluded: chain D residue 651 ILE Chi-restraints excluded: chain D residue 656 VAL Chi-restraints excluded: chain D residue 738 CYS Chi-restraints excluded: chain D residue 750 SER Chi-restraints excluded: chain D residue 881 THR Chi-restraints excluded: chain D residue 914 ASN Chi-restraints excluded: chain D residue 915 VAL Chi-restraints excluded: chain D residue 976 VAL Chi-restraints excluded: chain D residue 993 ILE Chi-restraints excluded: chain D residue 1040 VAL Chi-restraints excluded: chain D residue 1097 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 351 optimal weight: 0.7980 chunk 41 optimal weight: 8.9990 chunk 207 optimal weight: 0.8980 chunk 266 optimal weight: 0.9990 chunk 206 optimal weight: 0.6980 chunk 307 optimal weight: 7.9990 chunk 203 optimal weight: 0.9990 chunk 363 optimal weight: 1.9990 chunk 227 optimal weight: 9.9990 chunk 221 optimal weight: 2.9990 chunk 167 optimal weight: 4.9990 overall best weight: 0.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 394 ASN C 907 ASN C 954 GLN A 146 HIS A 173 GLN ** A 556 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 914 ASN ** B 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 165 ASN D 334 ASN ** D 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 437 ASN ** D 563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7089 moved from start: 0.5963 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 30444 Z= 0.172 Angle : 0.548 15.208 41396 Z= 0.280 Chirality : 0.043 0.230 4616 Planarity : 0.004 0.058 5375 Dihedral : 4.307 35.062 4050 Min Nonbonded Distance : 2.124 Molprobity Statistics. All-atom Clashscore : 10.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.59 % Favored : 96.41 % Rotamer: Outliers : 2.73 % Allowed : 16.99 % Favored : 80.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % 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: -0.62 (0.14), residues: 3733 helix: 0.99 (0.17), residues: 1008 sheet: -0.27 (0.19), residues: 720 loop : -1.22 (0.13), residues: 2005 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP C 436 HIS 0.003 0.001 HIS B 228 PHE 0.026 0.001 PHE D 392 TYR 0.018 0.001 TYR D 495 ARG 0.008 0.000 ARG A 452 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7466 Ramachandran restraints generated. 3733 Oldfield, 0 Emsley, 3733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7466 Ramachandran restraints generated. 3733 Oldfield, 0 Emsley, 3733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 422 residues out of total 3302 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 90 poor density : 332 time to evaluate : 3.556 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 140 PHE cc_start: 0.6320 (p90) cc_final: 0.5532 (p90) REVERT: C 141 LEU cc_start: 0.6890 (tp) cc_final: 0.6628 (tp) REVERT: C 153 MET cc_start: 0.0224 (tpt) cc_final: -0.0133 (tpt) REVERT: C 238 PHE cc_start: 0.6329 (OUTLIER) cc_final: 0.5062 (p90) REVERT: C 242 LEU cc_start: 0.6992 (mp) cc_final: 0.6465 (mt) REVERT: C 439 ASN cc_start: 0.6470 (OUTLIER) cc_final: 0.5319 (t0) REVERT: C 547 THR cc_start: 0.8069 (p) cc_final: 0.7833 (t) REVERT: C 900 MET cc_start: 0.8404 (mtp) cc_final: 0.8154 (mtp) REVERT: C 983 ARG cc_start: 0.7615 (ttm170) cc_final: 0.7404 (ttm170) REVERT: C 1047 TYR cc_start: 0.8557 (m-80) cc_final: 0.7906 (m-80) REVERT: C 1113 GLN cc_start: 0.8176 (mt0) cc_final: 0.7916 (mt0) REVERT: A 44 ARG cc_start: 0.4365 (OUTLIER) cc_final: 0.2984 (mtt90) REVERT: A 62 VAL cc_start: 0.8577 (OUTLIER) cc_final: 0.8256 (p) REVERT: A 159 VAL cc_start: 0.7930 (t) cc_final: 0.7676 (t) REVERT: A 170 TYR cc_start: 0.8072 (t80) cc_final: 0.7413 (t80) REVERT: A 200 TYR cc_start: 0.6985 (m-80) cc_final: 0.6615 (m-80) REVERT: A 244 LEU cc_start: 0.6485 (mp) cc_final: 0.6061 (mp) REVERT: A 392 PHE cc_start: 0.4898 (OUTLIER) cc_final: 0.3699 (m-80) REVERT: A 571 ASP cc_start: 0.7146 (m-30) cc_final: 0.6607 (t0) REVERT: A 750 SER cc_start: 0.8565 (m) cc_final: 0.8335 (t) REVERT: A 858 LEU cc_start: 0.9080 (OUTLIER) cc_final: 0.8717 (mt) REVERT: A 900 MET cc_start: 0.8461 (mtm) cc_final: 0.8107 (mtm) REVERT: A 979 ASP cc_start: 0.7822 (t0) cc_final: 0.7266 (t0) REVERT: A 983 ARG cc_start: 0.7142 (mtp180) cc_final: 0.6831 (mtp180) REVERT: B 35 GLU cc_start: 0.6111 (mt-10) cc_final: 0.5865 (tp30) REVERT: B 41 TYR cc_start: 0.6306 (m-10) cc_final: 0.5891 (m-10) REVERT: B 50 TYR cc_start: 0.8026 (t80) cc_final: 0.7749 (t80) REVERT: B 253 PRO cc_start: 0.1938 (Cg_exo) cc_final: 0.1609 (Cg_endo) REVERT: B 323 MET cc_start: 0.5985 (mmt) cc_final: 0.5537 (mtm) REVERT: B 474 MET cc_start: -0.0764 (tpp) cc_final: -0.0984 (tpp) REVERT: D 164 ASN cc_start: 0.5758 (OUTLIER) cc_final: 0.4995 (p0) REVERT: D 170 TYR cc_start: 0.7216 (t80) cc_final: 0.6948 (t80) REVERT: D 546 LEU cc_start: 0.8040 (tp) cc_final: 0.7472 (mp) REVERT: D 557 LYS cc_start: 0.8724 (mttp) cc_final: 0.8484 (tptm) outliers start: 90 outliers final: 62 residues processed: 397 average time/residue: 0.3722 time to fit residues: 245.5282 Evaluate side-chains 365 residues out of total 3302 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 296 time to evaluate : 3.619 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 191 GLU Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 238 PHE Chi-restraints excluded: chain C residue 240 THR Chi-restraints excluded: chain C residue 294 ASP Chi-restraints excluded: chain C residue 317 ASN Chi-restraints excluded: chain C residue 439 ASN Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 734 THR Chi-restraints excluded: chain C residue 747 THR Chi-restraints excluded: chain C residue 752 LEU Chi-restraints excluded: chain C residue 761 THR Chi-restraints excluded: chain C residue 780 GLU Chi-restraints excluded: chain C residue 867 ASP Chi-restraints excluded: chain C residue 914 ASN Chi-restraints excluded: chain C residue 1017 GLU Chi-restraints excluded: chain C residue 1055 SER Chi-restraints excluded: chain C residue 1123 SER Chi-restraints excluded: chain C residue 1127 ASP Chi-restraints excluded: chain A residue 44 ARG Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 374 PHE Chi-restraints excluded: chain A residue 389 ASP Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 531 THR Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 592 PHE Chi-restraints excluded: chain A residue 709 ASN Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 887 THR Chi-restraints excluded: chain A residue 993 ILE Chi-restraints excluded: chain A residue 1030 SER Chi-restraints excluded: chain A residue 1119 ASN Chi-restraints excluded: chain A residue 1136 THR Chi-restraints excluded: chain B residue 49 ASN Chi-restraints excluded: chain B residue 136 ASP Chi-restraints excluded: chain B residue 274 PHE Chi-restraints excluded: chain B residue 292 ASP Chi-restraints excluded: chain B residue 322 ASN Chi-restraints excluded: chain B residue 408 MET Chi-restraints excluded: chain B residue 581 VAL Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 164 ASN Chi-restraints excluded: chain D residue 240 THR Chi-restraints excluded: chain D residue 274 THR Chi-restraints excluded: chain D residue 294 ASP Chi-restraints excluded: chain D residue 379 CYS Chi-restraints excluded: chain D residue 389 ASP Chi-restraints excluded: chain D residue 395 VAL Chi-restraints excluded: chain D residue 547 THR Chi-restraints excluded: chain D residue 552 LEU Chi-restraints excluded: chain D residue 582 LEU Chi-restraints excluded: chain D residue 588 THR Chi-restraints excluded: chain D residue 656 VAL Chi-restraints excluded: chain D residue 750 SER Chi-restraints excluded: chain D residue 914 ASN Chi-restraints excluded: chain D residue 976 VAL Chi-restraints excluded: chain D residue 1097 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 224 optimal weight: 0.5980 chunk 145 optimal weight: 8.9990 chunk 217 optimal weight: 1.9990 chunk 109 optimal weight: 0.5980 chunk 71 optimal weight: 4.9990 chunk 70 optimal weight: 1.9990 chunk 231 optimal weight: 1.9990 chunk 247 optimal weight: 9.9990 chunk 179 optimal weight: 3.9990 chunk 33 optimal weight: 8.9990 chunk 285 optimal weight: 0.4980 overall best weight: 1.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 481 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 33 ASN ** B 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 96 GLN B 472 GLN D 334 ASN ** D 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 460 ASN ** D 563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7101 moved from start: 0.6121 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 30444 Z= 0.198 Angle : 0.559 16.064 41396 Z= 0.286 Chirality : 0.044 0.247 4616 Planarity : 0.004 0.057 5375 Dihedral : 4.282 34.573 4050 Min Nonbonded Distance : 2.056 Molprobity Statistics. All-atom Clashscore : 10.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.94 % Favored : 96.06 % Rotamer: Outliers : 2.85 % Allowed : 17.14 % Favored : 80.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -0.56 (0.14), residues: 3733 helix: 1.07 (0.17), residues: 1004 sheet: -0.19 (0.19), residues: 720 loop : -1.20 (0.13), residues: 2009 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP A 353 HIS 0.003 0.001 HIS B 228 PHE 0.030 0.002 PHE D 392 TYR 0.040 0.001 TYR C 508 ARG 0.007 0.000 ARG A 452 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7466 Ramachandran restraints generated. 3733 Oldfield, 0 Emsley, 3733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7466 Ramachandran restraints generated. 3733 Oldfield, 0 Emsley, 3733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 401 residues out of total 3302 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 94 poor density : 307 time to evaluate : 3.420 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 140 PHE cc_start: 0.6392 (p90) cc_final: 0.5587 (p90) REVERT: C 141 LEU cc_start: 0.6811 (tp) cc_final: 0.6568 (tp) REVERT: C 153 MET cc_start: 0.0320 (tpt) cc_final: -0.0091 (tpt) REVERT: C 238 PHE cc_start: 0.6395 (OUTLIER) cc_final: 0.5076 (p90) REVERT: C 242 LEU cc_start: 0.7008 (mp) cc_final: 0.6504 (mt) REVERT: C 439 ASN cc_start: 0.6415 (OUTLIER) cc_final: 0.5269 (t0) REVERT: C 983 ARG cc_start: 0.7626 (ttm170) cc_final: 0.7404 (ttm170) REVERT: C 1047 TYR cc_start: 0.8568 (m-80) cc_final: 0.7908 (m-80) REVERT: C 1113 GLN cc_start: 0.8158 (mt0) cc_final: 0.7923 (mt0) REVERT: A 44 ARG cc_start: 0.4597 (OUTLIER) cc_final: 0.3242 (mtt90) REVERT: A 159 VAL cc_start: 0.7801 (t) cc_final: 0.7554 (t) REVERT: A 170 TYR cc_start: 0.8089 (t80) cc_final: 0.7429 (t80) REVERT: A 200 TYR cc_start: 0.7045 (m-80) cc_final: 0.6699 (m-80) REVERT: A 244 LEU cc_start: 0.6509 (mp) cc_final: 0.6164 (mp) REVERT: A 246 ARG cc_start: 0.4826 (ptt90) cc_final: 0.4416 (mmp-170) REVERT: A 392 PHE cc_start: 0.4968 (OUTLIER) cc_final: 0.3768 (m-80) REVERT: A 571 ASP cc_start: 0.7258 (m-30) cc_final: 0.6730 (t0) REVERT: A 858 LEU cc_start: 0.9100 (OUTLIER) cc_final: 0.8742 (mt) REVERT: A 900 MET cc_start: 0.8503 (mtm) cc_final: 0.8011 (mtp) REVERT: A 979 ASP cc_start: 0.7875 (t0) cc_final: 0.7358 (t0) REVERT: A 983 ARG cc_start: 0.7209 (mtp180) cc_final: 0.6914 (mtp180) REVERT: B 35 GLU cc_start: 0.6096 (mt-10) cc_final: 0.5860 (tp30) REVERT: B 41 TYR cc_start: 0.6199 (m-10) cc_final: 0.5721 (m-10) REVERT: B 82 MET cc_start: 0.7497 (mmm) cc_final: 0.5737 (ptt) REVERT: B 270 MET cc_start: 0.0123 (mtp) cc_final: -0.0080 (mtp) REVERT: B 323 MET cc_start: 0.5961 (mmt) cc_final: 0.5518 (mtm) REVERT: D 170 TYR cc_start: 0.7188 (t80) cc_final: 0.6901 (t80) REVERT: D 541 PHE cc_start: 0.6178 (OUTLIER) cc_final: 0.5490 (m-80) REVERT: D 546 LEU cc_start: 0.7978 (tp) cc_final: 0.7538 (mp) REVERT: D 557 LYS cc_start: 0.8701 (mttp) cc_final: 0.8471 (tptm) REVERT: D 773 GLU cc_start: 0.8303 (tt0) cc_final: 0.7970 (tt0) outliers start: 94 outliers final: 75 residues processed: 374 average time/residue: 0.3715 time to fit residues: 232.8467 Evaluate side-chains 374 residues out of total 3302 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 81 poor density : 293 time to evaluate : 3.620 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 191 GLU Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 215 ASP Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 238 PHE Chi-restraints excluded: chain C residue 240 THR Chi-restraints excluded: chain C residue 294 ASP Chi-restraints excluded: chain C residue 317 ASN Chi-restraints excluded: chain C residue 439 ASN Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 747 THR Chi-restraints excluded: chain C residue 761 THR Chi-restraints excluded: chain C residue 780 GLU Chi-restraints excluded: chain C residue 867 ASP Chi-restraints excluded: chain C residue 914 ASN Chi-restraints excluded: chain C residue 952 VAL Chi-restraints excluded: chain C residue 1017 GLU Chi-restraints excluded: chain C residue 1055 SER Chi-restraints excluded: chain C residue 1123 SER Chi-restraints excluded: chain C residue 1127 ASP Chi-restraints excluded: chain A residue 44 ARG Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 314 GLN Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 374 PHE Chi-restraints excluded: chain A residue 389 ASP Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 531 THR Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 592 PHE Chi-restraints excluded: chain A residue 615 VAL Chi-restraints excluded: chain A residue 709 ASN Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 887 THR Chi-restraints excluded: chain A residue 993 ILE Chi-restraints excluded: chain A residue 1030 SER Chi-restraints excluded: chain A residue 1119 ASN Chi-restraints excluded: chain A residue 1136 THR Chi-restraints excluded: chain B residue 49 ASN Chi-restraints excluded: chain B residue 136 ASP Chi-restraints excluded: chain B residue 156 LEU Chi-restraints excluded: chain B residue 274 PHE Chi-restraints excluded: chain B residue 292 ASP Chi-restraints excluded: chain B residue 322 ASN Chi-restraints excluded: chain B residue 360 MET Chi-restraints excluded: chain B residue 408 MET Chi-restraints excluded: chain B residue 414 THR Chi-restraints excluded: chain B residue 450 LEU Chi-restraints excluded: chain B residue 581 VAL Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 164 ASN Chi-restraints excluded: chain D residue 178 ASP Chi-restraints excluded: chain D residue 240 THR Chi-restraints excluded: chain D residue 274 THR Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain D residue 294 ASP Chi-restraints excluded: chain D residue 317 ASN Chi-restraints excluded: chain D residue 379 CYS Chi-restraints excluded: chain D residue 389 ASP Chi-restraints excluded: chain D residue 541 PHE Chi-restraints excluded: chain D residue 547 THR Chi-restraints excluded: chain D residue 552 LEU Chi-restraints excluded: chain D residue 582 LEU Chi-restraints excluded: chain D residue 588 THR Chi-restraints excluded: chain D residue 645 THR Chi-restraints excluded: chain D residue 656 VAL Chi-restraints excluded: chain D residue 750 SER Chi-restraints excluded: chain D residue 914 ASN Chi-restraints excluded: chain D residue 915 VAL Chi-restraints excluded: chain D residue 976 VAL Chi-restraints excluded: chain D residue 993 ILE Chi-restraints excluded: chain D residue 1097 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 330 optimal weight: 5.9990 chunk 348 optimal weight: 4.9990 chunk 317 optimal weight: 7.9990 chunk 338 optimal weight: 4.9990 chunk 203 optimal weight: 1.9990 chunk 147 optimal weight: 9.9990 chunk 265 optimal weight: 1.9990 chunk 103 optimal weight: 0.9990 chunk 305 optimal weight: 7.9990 chunk 320 optimal weight: 0.9980 chunk 337 optimal weight: 0.2980 overall best weight: 1.2586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 460 ASN A 481 ASN ** B 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 334 ASN ** D 370 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7108 moved from start: 0.6274 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 30444 Z= 0.209 Angle : 0.560 15.382 41396 Z= 0.288 Chirality : 0.044 0.262 4616 Planarity : 0.004 0.057 5375 Dihedral : 4.287 34.408 4050 Min Nonbonded Distance : 2.047 Molprobity Statistics. All-atom Clashscore : 11.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.99 % Favored : 96.01 % Rotamer: Outliers : 3.12 % Allowed : 17.32 % Favored : 79.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -0.54 (0.14), residues: 3733 helix: 1.10 (0.17), residues: 1006 sheet: -0.14 (0.19), residues: 722 loop : -1.22 (0.13), residues: 2005 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP A 353 HIS 0.004 0.001 HIS B 228 PHE 0.027 0.001 PHE C 823 TYR 0.022 0.001 TYR C 508 ARG 0.007 0.000 ARG A 452 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7466 Ramachandran restraints generated. 3733 Oldfield, 0 Emsley, 3733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7466 Ramachandran restraints generated. 3733 Oldfield, 0 Emsley, 3733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 405 residues out of total 3302 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 103 poor density : 302 time to evaluate : 3.703 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 140 PHE cc_start: 0.6428 (p90) cc_final: 0.5619 (p90) REVERT: C 141 LEU cc_start: 0.6869 (tp) cc_final: 0.6636 (tp) REVERT: C 153 MET cc_start: 0.0237 (tpt) cc_final: -0.0134 (tpt) REVERT: C 226 LEU cc_start: 0.7897 (mt) cc_final: 0.7676 (mt) REVERT: C 238 PHE cc_start: 0.6396 (OUTLIER) cc_final: 0.5030 (p90) REVERT: C 242 LEU cc_start: 0.6946 (mp) cc_final: 0.6442 (mt) REVERT: C 439 ASN cc_start: 0.6445 (OUTLIER) cc_final: 0.5265 (t0) REVERT: C 572 THR cc_start: 0.8053 (OUTLIER) cc_final: 0.7586 (p) REVERT: C 1047 TYR cc_start: 0.8566 (m-80) cc_final: 0.7910 (m-80) REVERT: C 1113 GLN cc_start: 0.8164 (mt0) cc_final: 0.7932 (mt0) REVERT: A 44 ARG cc_start: 0.4698 (OUTLIER) cc_final: 0.3719 (ptp-170) REVERT: A 159 VAL cc_start: 0.7592 (t) cc_final: 0.7303 (t) REVERT: A 170 TYR cc_start: 0.8097 (t80) cc_final: 0.7438 (t80) REVERT: A 200 TYR cc_start: 0.7062 (m-80) cc_final: 0.6711 (m-80) REVERT: A 214 ARG cc_start: 0.6787 (OUTLIER) cc_final: 0.6184 (ttp80) REVERT: A 244 LEU cc_start: 0.6573 (mp) cc_final: 0.6291 (mp) REVERT: A 392 PHE cc_start: 0.5070 (OUTLIER) cc_final: 0.3823 (m-80) REVERT: A 571 ASP cc_start: 0.7355 (m-30) cc_final: 0.6904 (t0) REVERT: A 858 LEU cc_start: 0.9099 (OUTLIER) cc_final: 0.8725 (mt) REVERT: A 900 MET cc_start: 0.8506 (mtm) cc_final: 0.8004 (mtp) REVERT: A 979 ASP cc_start: 0.7890 (t0) cc_final: 0.7300 (t0) REVERT: A 983 ARG cc_start: 0.7247 (mtp180) cc_final: 0.6920 (mtp180) REVERT: B 35 GLU cc_start: 0.6112 (mt-10) cc_final: 0.5888 (tp30) REVERT: B 41 TYR cc_start: 0.6235 (m-10) cc_final: 0.5795 (m-10) REVERT: B 50 TYR cc_start: 0.8009 (t80) cc_final: 0.7756 (t80) REVERT: B 82 MET cc_start: 0.7475 (mmm) cc_final: 0.5923 (ptt) REVERT: B 323 MET cc_start: 0.5951 (mmt) cc_final: 0.5565 (mtm) REVERT: B 482 ARG cc_start: 0.5536 (mtm180) cc_final: 0.5141 (mtm110) REVERT: D 170 TYR cc_start: 0.7157 (t80) cc_final: 0.6847 (t80) REVERT: D 541 PHE cc_start: 0.6222 (OUTLIER) cc_final: 0.5564 (m-80) REVERT: D 546 LEU cc_start: 0.8010 (tp) cc_final: 0.7569 (mp) REVERT: D 557 LYS cc_start: 0.8709 (mttp) cc_final: 0.8485 (tptm) REVERT: D 776 LYS cc_start: 0.8159 (tttp) cc_final: 0.7924 (tttp) outliers start: 103 outliers final: 84 residues processed: 378 average time/residue: 0.3741 time to fit residues: 237.3495 Evaluate side-chains 380 residues out of total 3302 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 92 poor density : 288 time to evaluate : 3.504 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 137 ASN Chi-restraints excluded: chain C residue 191 GLU Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 238 PHE Chi-restraints excluded: chain C residue 240 THR Chi-restraints excluded: chain C residue 294 ASP Chi-restraints excluded: chain C residue 317 ASN Chi-restraints excluded: chain C residue 439 ASN Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 572 THR Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 747 THR Chi-restraints excluded: chain C residue 752 LEU Chi-restraints excluded: chain C residue 761 THR Chi-restraints excluded: chain C residue 780 GLU Chi-restraints excluded: chain C residue 867 ASP Chi-restraints excluded: chain C residue 913 GLN Chi-restraints excluded: chain C residue 914 ASN Chi-restraints excluded: chain C residue 952 VAL Chi-restraints excluded: chain C residue 1017 GLU Chi-restraints excluded: chain C residue 1055 SER Chi-restraints excluded: chain C residue 1116 THR Chi-restraints excluded: chain C residue 1123 SER Chi-restraints excluded: chain C residue 1127 ASP Chi-restraints excluded: chain A residue 44 ARG Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 214 ARG Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 305 SER Chi-restraints excluded: chain A residue 314 GLN Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 374 PHE Chi-restraints excluded: chain A residue 389 ASP Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 531 THR Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 592 PHE Chi-restraints excluded: chain A residue 615 VAL Chi-restraints excluded: chain A residue 709 ASN Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 887 THR Chi-restraints excluded: chain A residue 993 ILE Chi-restraints excluded: chain A residue 1030 SER Chi-restraints excluded: chain A residue 1119 ASN Chi-restraints excluded: chain A residue 1132 ILE Chi-restraints excluded: chain A residue 1136 THR Chi-restraints excluded: chain B residue 49 ASN Chi-restraints excluded: chain B residue 136 ASP Chi-restraints excluded: chain B residue 156 LEU Chi-restraints excluded: chain B residue 274 PHE Chi-restraints excluded: chain B residue 292 ASP Chi-restraints excluded: chain B residue 322 ASN Chi-restraints excluded: chain B residue 371 THR Chi-restraints excluded: chain B residue 414 THR Chi-restraints excluded: chain B residue 450 LEU Chi-restraints excluded: chain B residue 581 VAL Chi-restraints excluded: chain D residue 127 VAL Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 164 ASN Chi-restraints excluded: chain D residue 178 ASP Chi-restraints excluded: chain D residue 240 THR Chi-restraints excluded: chain D residue 274 THR Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain D residue 294 ASP Chi-restraints excluded: chain D residue 317 ASN Chi-restraints excluded: chain D residue 345 THR Chi-restraints excluded: chain D residue 379 CYS Chi-restraints excluded: chain D residue 389 ASP Chi-restraints excluded: chain D residue 395 VAL Chi-restraints excluded: chain D residue 505 TYR Chi-restraints excluded: chain D residue 541 PHE Chi-restraints excluded: chain D residue 552 LEU Chi-restraints excluded: chain D residue 582 LEU Chi-restraints excluded: chain D residue 588 THR Chi-restraints excluded: chain D residue 645 THR Chi-restraints excluded: chain D residue 656 VAL Chi-restraints excluded: chain D residue 750 SER Chi-restraints excluded: chain D residue 914 ASN Chi-restraints excluded: chain D residue 915 VAL Chi-restraints excluded: chain D residue 976 VAL Chi-restraints excluded: chain D residue 993 ILE Chi-restraints excluded: chain D residue 1040 VAL Chi-restraints excluded: chain D residue 1097 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 222 optimal weight: 9.9990 chunk 358 optimal weight: 0.0170 chunk 218 optimal weight: 4.9990 chunk 169 optimal weight: 3.9990 chunk 248 optimal weight: 20.0000 chunk 375 optimal weight: 3.9990 chunk 345 optimal weight: 0.6980 chunk 299 optimal weight: 1.9990 chunk 31 optimal weight: 0.8980 chunk 231 optimal weight: 0.0040 chunk 183 optimal weight: 0.9980 overall best weight: 0.5230 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 907 ASN C 913 GLN A 556 ASN A 913 GLN ** B 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 334 ASN D 370 ASN ** D 563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7056 moved from start: 0.6310 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.044 30444 Z= 0.145 Angle : 0.524 14.863 41396 Z= 0.268 Chirality : 0.043 0.234 4616 Planarity : 0.004 0.053 5375 Dihedral : 4.012 34.504 4050 Min Nonbonded Distance : 2.105 Molprobity Statistics. All-atom Clashscore : 9.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.24 % Favored : 96.76 % Rotamer: Outliers : 2.36 % Allowed : 18.11 % Favored : 79.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -0.35 (0.14), residues: 3733 helix: 1.34 (0.17), residues: 1009 sheet: -0.01 (0.19), residues: 711 loop : -1.15 (0.13), residues: 2013 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP A 353 HIS 0.003 0.001 HIS B 228 PHE 0.027 0.001 PHE C 823 TYR 0.017 0.001 TYR C 508 ARG 0.007 0.000 ARG A 452 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7466 Ramachandran restraints generated. 3733 Oldfield, 0 Emsley, 3733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7466 Ramachandran restraints generated. 3733 Oldfield, 0 Emsley, 3733 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 409 residues out of total 3302 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 78 poor density : 331 time to evaluate : 4.003 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 140 PHE cc_start: 0.6369 (p90) cc_final: 0.5604 (p90) REVERT: C 141 LEU cc_start: 0.7008 (tp) cc_final: 0.6774 (tp) REVERT: C 153 MET cc_start: 0.0171 (tpt) cc_final: -0.0230 (tpt) REVERT: C 242 LEU cc_start: 0.7030 (mp) cc_final: 0.6746 (mt) REVERT: C 787 GLN cc_start: 0.7790 (OUTLIER) cc_final: 0.7467 (mt0) REVERT: C 1047 TYR cc_start: 0.8530 (m-80) cc_final: 0.8010 (m-80) REVERT: A 44 ARG cc_start: 0.4406 (OUTLIER) cc_final: 0.3484 (ptp90) REVERT: A 62 VAL cc_start: 0.8481 (OUTLIER) cc_final: 0.8238 (p) REVERT: A 170 TYR cc_start: 0.8049 (t80) cc_final: 0.7360 (t80) REVERT: A 200 TYR cc_start: 0.7068 (m-80) cc_final: 0.6724 (m-80) REVERT: A 214 ARG cc_start: 0.6679 (OUTLIER) cc_final: 0.6210 (ttp80) REVERT: A 244 LEU cc_start: 0.6686 (mp) cc_final: 0.6427 (mp) REVERT: A 392 PHE cc_start: 0.5017 (OUTLIER) cc_final: 0.3751 (m-80) REVERT: A 414 GLN cc_start: 0.5778 (mm-40) cc_final: 0.5360 (tp40) REVERT: A 571 ASP cc_start: 0.7292 (m-30) cc_final: 0.7021 (t0) REVERT: A 697 MET cc_start: 0.8212 (ptm) cc_final: 0.8011 (ptm) REVERT: A 858 LEU cc_start: 0.9024 (OUTLIER) cc_final: 0.8605 (mt) REVERT: A 979 ASP cc_start: 0.7774 (t0) cc_final: 0.7274 (t0) REVERT: A 983 ARG cc_start: 0.7205 (mtp180) cc_final: 0.6927 (mtp180) REVERT: B 35 GLU cc_start: 0.6204 (mt-10) cc_final: 0.5963 (tp30) REVERT: B 41 TYR cc_start: 0.6216 (m-10) cc_final: 0.5893 (m-10) REVERT: B 50 TYR cc_start: 0.7990 (t80) cc_final: 0.7701 (t80) REVERT: B 82 MET cc_start: 0.7549 (mmm) cc_final: 0.6004 (ptt) REVERT: B 323 MET cc_start: 0.5935 (mmt) cc_final: 0.5621 (mtm) REVERT: B 482 ARG cc_start: 0.5369 (mtm180) cc_final: 0.5082 (mtm180) REVERT: B 554 LEU cc_start: 0.4368 (mm) cc_final: 0.4039 (mt) REVERT: D 170 TYR cc_start: 0.7146 (t80) cc_final: 0.6865 (t80) REVERT: D 317 ASN cc_start: 0.8263 (OUTLIER) cc_final: 0.7997 (t0) REVERT: D 541 PHE cc_start: 0.5943 (OUTLIER) cc_final: 0.5447 (m-80) REVERT: D 557 LYS cc_start: 0.8677 (mttp) cc_final: 0.8425 (tptm) REVERT: D 938 LEU cc_start: 0.8136 (mt) cc_final: 0.7858 (mt) outliers start: 78 outliers final: 55 residues processed: 388 average time/residue: 0.3930 time to fit residues: 254.4449 Evaluate side-chains 362 residues out of total 3302 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 63 poor density : 299 time to evaluate : 3.782 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 294 ASP Chi-restraints excluded: chain C residue 317 ASN Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 734 THR Chi-restraints excluded: chain C residue 761 THR Chi-restraints excluded: chain C residue 780 GLU Chi-restraints excluded: chain C residue 787 GLN Chi-restraints excluded: chain C residue 914 ASN Chi-restraints excluded: chain C residue 952 VAL Chi-restraints excluded: chain C residue 1017 GLU Chi-restraints excluded: chain C residue 1055 SER Chi-restraints excluded: chain A residue 44 ARG Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 214 ARG Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 305 SER Chi-restraints excluded: chain A residue 374 PHE Chi-restraints excluded: chain A residue 389 ASP Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 592 PHE Chi-restraints excluded: chain A residue 615 VAL Chi-restraints excluded: chain A residue 709 ASN Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 887 THR Chi-restraints excluded: chain A residue 993 ILE Chi-restraints excluded: chain A residue 1030 SER Chi-restraints excluded: chain A residue 1119 ASN Chi-restraints excluded: chain A residue 1132 ILE Chi-restraints excluded: chain A residue 1136 THR Chi-restraints excluded: chain B residue 49 ASN Chi-restraints excluded: chain B residue 156 LEU Chi-restraints excluded: chain B residue 274 PHE Chi-restraints excluded: chain B residue 292 ASP Chi-restraints excluded: chain B residue 322 ASN Chi-restraints excluded: chain B residue 371 THR Chi-restraints excluded: chain B residue 414 THR Chi-restraints excluded: chain D residue 127 VAL Chi-restraints excluded: chain D residue 164 ASN Chi-restraints excluded: chain D residue 240 THR Chi-restraints excluded: chain D residue 274 THR Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain D residue 294 ASP Chi-restraints excluded: chain D residue 317 ASN Chi-restraints excluded: chain D residue 345 THR Chi-restraints excluded: chain D residue 379 CYS Chi-restraints excluded: chain D residue 395 VAL Chi-restraints excluded: chain D residue 505 TYR Chi-restraints excluded: chain D residue 541 PHE Chi-restraints excluded: chain D residue 552 LEU Chi-restraints excluded: chain D residue 582 LEU Chi-restraints excluded: chain D residue 645 THR Chi-restraints excluded: chain D residue 656 VAL Chi-restraints excluded: chain D residue 914 ASN Chi-restraints excluded: chain D residue 1040 VAL Chi-restraints excluded: chain D residue 1097 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 237 optimal weight: 20.0000 chunk 318 optimal weight: 3.9990 chunk 91 optimal weight: 2.9990 chunk 275 optimal weight: 0.9980 chunk 44 optimal weight: 10.0000 chunk 83 optimal weight: 3.9990 chunk 299 optimal weight: 0.0570 chunk 125 optimal weight: 0.0070 chunk 307 optimal weight: 3.9990 chunk 37 optimal weight: 8.9990 chunk 55 optimal weight: 0.0000 overall best weight: 0.8122 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 334 ASN ** D 563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1010 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4333 r_free = 0.4333 target = 0.154131 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3890 r_free = 0.3890 target = 0.124790 restraints weight = 81839.019| |-----------------------------------------------------------------------------| r_work (start): 0.3857 rms_B_bonded: 2.74 r_work: 0.3781 rms_B_bonded: 3.10 restraints_weight: 0.5000 r_work (final): 0.3781 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7252 moved from start: 0.6391 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 30444 Z= 0.169 Angle : 0.538 14.870 41396 Z= 0.275 Chirality : 0.043 0.253 4616 Planarity : 0.004 0.056 5375 Dihedral : 4.001 33.653 4050 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 10.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.67 % Favored : 96.33 % Rotamer: Outliers : 2.27 % Allowed : 18.50 % Favored : 79.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -0.30 (0.14), residues: 3733 helix: 1.35 (0.17), residues: 1010 sheet: 0.10 (0.19), residues: 705 loop : -1.14 (0.13), residues: 2018 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP A 353 HIS 0.004 0.001 HIS B 228 PHE 0.032 0.001 PHE A 464 TYR 0.016 0.001 TYR B 516 ARG 0.016 0.000 ARG C 319 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6740.22 seconds wall clock time: 124 minutes 17.03 seconds (7457.03 seconds total)