Starting phenix.real_space_refine on Tue Feb 13 03:30:53 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7kkk_22907/02_2024/7kkk_22907_trim.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7kkk_22907/02_2024/7kkk_22907.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.03 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7kkk_22907/02_2024/7kkk_22907.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7kkk_22907/02_2024/7kkk_22907.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7kkk_22907/02_2024/7kkk_22907_trim.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7kkk_22907/02_2024/7kkk_22907_trim.pdb" } resolution = 3.03 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= 0.005 sd= 0.959 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: 5 Type Number sf(0) Gaussians S 117 5.16 5 C 17067 2.51 5 N 4428 2.21 5 O 5259 1.98 5 H 25449 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 28": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 140": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 192": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 220": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 266": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 329": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 338": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 374": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 392": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 449": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 453": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 456": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 464": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 486": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 489": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 495": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 505": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 515": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 592": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 756": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 759": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 823": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 855": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A GLU 918": "OE1" <-> "OE2" Residue "A TYR 1067": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A GLU 1072": "OE1" <-> "OE2" Residue "A GLU 1092": "OE1" <-> "OE2" Residue "A PHE 1095": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 1103": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 1121": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 28": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 86": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 140": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 192": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 220": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 266": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 329": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 338": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 374": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 392": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 449": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 453": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 456": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 464": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 486": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 489": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 495": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 515": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 562": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 592": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 756": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 759": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 823": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 855": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C GLU 918": "OE1" <-> "OE2" Residue "C TYR 1067": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C GLU 1072": "OE1" <-> "OE2" Residue "C PHE 1075": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C GLU 1092": "OE1" <-> "OE2" Residue "C PHE 1095": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 1103": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 1121": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E TYR 28": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 140": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 192": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 220": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E TYR 266": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 329": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 338": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 374": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 392": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E TYR 449": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E TYR 453": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 456": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 464": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 486": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E TYR 489": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E TYR 495": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E TYR 505": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 515": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 592": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E TYR 756": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 759": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 817": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 823": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 855": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E GLU 918": "OE1" <-> "OE2" Residue "E TYR 1067": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E GLU 1072": "OE1" <-> "OE2" Residue "E PHE 1075": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E GLU 1092": "OE1" <-> "OE2" Residue "E PHE 1095": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 1103": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 1121": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Time to flip residues: 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 52320 Number of models: 1 Model: "" Number of chains: 21 Chain: "A" Number of atoms: 15443 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1002, 15443 Classifications: {'peptide': 1002} Link IDs: {'PTRANS': 49, 'TRANS': 952} Chain breaks: 7 Chain: "B" Number of atoms: 1745 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 1745 Classifications: {'peptide': 118} Link IDs: {'PTRANS': 5, 'TRANS': 112} Chain: "C" Number of atoms: 15443 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1002, 15443 Classifications: {'peptide': 1002} Link IDs: {'PTRANS': 49, 'TRANS': 952} Chain breaks: 7 Chain: "D" Number of atoms: 1745 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 1745 Classifications: {'peptide': 118} Link IDs: {'PTRANS': 5, 'TRANS': 112} Chain: "E" Number of atoms: 15443 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1002, 15443 Classifications: {'peptide': 1002} Link IDs: {'PTRANS': 49, 'TRANS': 952} Chain breaks: 7 Chain: "F" Number of atoms: 1745 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 1745 Classifications: {'peptide': 118} Link IDs: {'PTRANS': 5, 'TRANS': 112} Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "I" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "K" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "L" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "M" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "N" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "O" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "P" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "Q" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "R" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 140 Unusual residues: {'NAG': 10} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 30 Unresolved non-hydrogen chiralities: 10 Chain: "C" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 140 Unusual residues: {'NAG': 10} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 30 Unresolved non-hydrogen chiralities: 10 Chain: "E" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 140 Unusual residues: {'NAG': 10} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 30 Unresolved non-hydrogen chiralities: 10 Time building chain proxies: 17.04, per 1000 atoms: 0.33 Number of scatterers: 52320 At special positions: 0 Unit cell: (140.946, 135.108, 190.986, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 117 16.00 O 5259 8.00 N 4428 7.00 C 17067 6.00 H 25449 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=39, symmetry=0 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 166 " distance=2.07 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.02 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=2.04 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.07 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=2.05 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.02 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.07 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.02 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.02 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 166 " distance=2.08 Simple disulfide: pdb=" SG CYS C 291 " - pdb=" SG CYS C 301 " distance=2.02 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=2.04 Simple disulfide: pdb=" SG CYS C 391 " - pdb=" SG CYS C 525 " distance=2.07 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=2.04 Simple disulfide: pdb=" SG CYS C 738 " - pdb=" SG CYS C 760 " distance=2.02 Simple disulfide: pdb=" SG CYS C 743 " - pdb=" SG CYS C 749 " distance=2.06 Simple disulfide: pdb=" SG CYS C1032 " - pdb=" SG CYS C1043 " distance=2.02 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.02 Simple disulfide: pdb=" SG CYS E 131 " - pdb=" SG CYS E 166 " distance=2.08 Simple disulfide: pdb=" SG CYS E 291 " - pdb=" SG CYS E 301 " distance=2.02 Simple disulfide: pdb=" SG CYS E 336 " - pdb=" SG CYS E 361 " distance=2.03 Simple disulfide: pdb=" SG CYS E 379 " - pdb=" SG CYS E 432 " distance=2.04 Simple disulfide: pdb=" SG CYS E 391 " - pdb=" SG CYS E 525 " distance=2.07 Simple disulfide: pdb=" SG CYS E 480 " - pdb=" SG CYS E 488 " distance=2.03 Simple disulfide: pdb=" SG CYS E 538 " - pdb=" SG CYS E 590 " distance=2.03 Simple disulfide: pdb=" SG CYS E 617 " - pdb=" SG CYS E 649 " distance=2.03 Simple disulfide: pdb=" SG CYS E 662 " - pdb=" SG CYS E 671 " distance=2.04 Simple disulfide: pdb=" SG CYS E 738 " - pdb=" SG CYS E 760 " distance=2.02 Simple disulfide: pdb=" SG CYS E 743 " - pdb=" SG CYS E 749 " distance=2.07 Simple disulfide: pdb=" SG CYS E1032 " - pdb=" SG CYS E1043 " distance=2.02 Simple disulfide: pdb=" SG CYS E1082 " - pdb=" SG CYS E1126 " distance=2.02 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 Links applied BETA1-4 " NAG G 1 " - " NAG G 2 " " NAG H 1 " - " NAG H 2 " " NAG I 1 " - " NAG I 2 " " NAG J 1 " - " NAG J 2 " " NAG K 1 " - " NAG K 2 " " NAG L 1 " - " NAG L 2 " " NAG M 1 " - " NAG M 2 " " NAG N 1 " - " NAG N 2 " " NAG O 1 " - " NAG O 2 " " NAG P 1 " - " NAG P 2 " " NAG Q 1 " - " NAG Q 2 " " NAG R 1 " - " NAG R 2 " NAG-ASN " NAG A1301 " - " ASN A 61 " " NAG A1302 " - " ASN A 282 " " NAG A1303 " - " ASN A 603 " " NAG A1304 " - " ASN A 616 " " NAG A1305 " - " ASN A 657 " " NAG A1306 " - " ASN A 709 " " NAG A1307 " - " ASN A1074 " " NAG A1308 " - " ASN A1134 " " NAG A1309 " - " ASN A 165 " " NAG A1310 " - " ASN A 331 " " NAG C1301 " - " ASN C 61 " " NAG C1302 " - " ASN C 282 " " NAG C1303 " - " ASN C 603 " " NAG C1304 " - " ASN C 616 " " NAG C1305 " - " ASN C 657 " " NAG C1306 " - " ASN C 709 " " NAG C1307 " - " ASN C1074 " " NAG C1308 " - " ASN C1134 " " NAG C1309 " - " ASN C 165 " " NAG C1310 " - " ASN C 331 " " NAG E1301 " - " ASN E 61 " " NAG E1302 " - " ASN E 282 " " NAG E1303 " - " ASN E 603 " " NAG E1304 " - " ASN E 616 " " NAG E1305 " - " ASN E 657 " " NAG E1306 " - " ASN E 709 " " NAG E1307 " - " ASN E1074 " " NAG E1308 " - " ASN E1134 " " NAG E1309 " - " ASN E 165 " " NAG E1310 " - " ASN E 331 " " NAG G 1 " - " ASN A 234 " " NAG H 1 " - " ASN A 717 " " NAG I 1 " - " ASN A 801 " " NAG J 1 " - " ASN A1098 " " NAG K 1 " - " ASN C 234 " " NAG L 1 " - " ASN C 717 " " NAG M 1 " - " ASN C 801 " " NAG N 1 " - " ASN C1098 " " NAG O 1 " - " ASN E 234 " " NAG P 1 " - " ASN E 717 " " NAG Q 1 " - " ASN E 801 " " NAG R 1 " - " ASN E1098 " Time building additional restraints: 34.53 Conformation dependent library (CDL) restraints added in 4.0 seconds 6612 Ramachandran restraints generated. 3306 Oldfield, 0 Emsley, 3306 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6252 Finding SS restraints... Secondary structure from input PDB file: 81 helices and 54 sheets defined 24.6% alpha, 33.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.66 Creating SS restraints... Processing helix chain 'A' and resid 294 through 303 Processing helix chain 'A' and resid 338 through 342 Processing helix chain 'A' and resid 349 through 353 removed outlier: 3.594A pdb=" N TRP A 353 " --> pdb=" O VAL A 350 " (cutoff:3.500A) Processing helix chain 'A' and resid 365 through 370 Processing helix chain 'A' and resid 386 through 389 Processing helix chain 'A' and resid 405 through 410 removed outlier: 4.122A pdb=" N ARG A 408 " --> pdb=" O ASP A 405 " (cutoff:3.500A) Processing helix chain 'A' and resid 416 through 422 Processing helix chain 'A' and resid 502 through 505 Processing helix chain 'A' and resid 737 through 743 Processing helix chain 'A' and resid 747 through 754 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 Processing helix chain 'A' and resid 816 through 826 Processing helix chain 'A' and resid 866 through 885 Processing helix chain 'A' and resid 886 through 890 Processing helix chain 'A' and resid 897 through 908 Processing helix chain 'A' and resid 913 through 919 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: 3.697A pdb=" N VAL A 951 " --> pdb=" O LYS A 947 " (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 Processing helix chain 'A' and resid 985 through 1033 removed outlier: 4.917A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) Processing helix chain 'A' and resid 1140 through 1147 Processing helix chain 'B' and resid 25 through 30 Processing helix chain 'B' and resid 62 through 65 Processing helix chain 'B' and resid 87 through 91 Processing helix chain 'C' and resid 294 through 303 Processing helix chain 'C' and resid 338 through 342 Processing helix chain 'C' and resid 349 through 353 removed outlier: 3.600A pdb=" N TRP C 353 " --> pdb=" O VAL C 350 " (cutoff:3.500A) Processing helix chain 'C' and resid 365 through 370 Processing helix chain 'C' and resid 386 through 389 Processing helix chain 'C' and resid 405 through 410 removed outlier: 4.126A pdb=" N ARG C 408 " --> pdb=" O ASP C 405 " (cutoff:3.500A) Processing helix chain 'C' and resid 416 through 422 Processing helix chain 'C' and resid 502 through 505 Processing helix chain 'C' and resid 737 through 743 Processing helix chain 'C' and resid 747 through 754 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 Processing helix chain 'C' and resid 816 through 826 Processing helix chain 'C' and resid 866 through 885 Processing helix chain 'C' and resid 886 through 890 Processing helix chain 'C' and resid 897 through 908 Processing helix chain 'C' and resid 913 through 919 Processing helix chain 'C' and resid 919 through 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 965 removed outlier: 3.715A pdb=" N VAL C 951 " --> pdb=" O LYS C 947 " (cutoff:3.500A) Processing helix chain 'C' and resid 966 through 968 No H-bonds generated for 'chain 'C' and resid 966 through 968' Processing helix chain 'C' and resid 976 through 982 Processing helix chain 'C' and resid 985 through 1033 removed outlier: 4.831A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) Processing helix chain 'C' and resid 1140 through 1147 Processing helix chain 'D' and resid 25 through 30 Processing helix chain 'D' and resid 62 through 65 Processing helix chain 'D' and resid 87 through 91 Processing helix chain 'E' and resid 294 through 303 Processing helix chain 'E' and resid 338 through 342 Processing helix chain 'E' and resid 349 through 353 removed outlier: 3.598A pdb=" N TRP E 353 " --> pdb=" O VAL E 350 " (cutoff:3.500A) Processing helix chain 'E' and resid 365 through 370 Processing helix chain 'E' and resid 386 through 389 Processing helix chain 'E' and resid 405 through 410 removed outlier: 4.129A pdb=" N ARG E 408 " --> pdb=" O ASP E 405 " (cutoff:3.500A) Processing helix chain 'E' and resid 416 through 422 Processing helix chain 'E' and resid 502 through 505 Processing helix chain 'E' and resid 737 through 743 Processing helix chain 'E' and resid 747 through 754 Processing helix chain 'E' and resid 755 through 757 No H-bonds generated for 'chain 'E' and resid 755 through 757' Processing helix chain 'E' and resid 758 through 783 Processing helix chain 'E' and resid 816 through 826 Processing helix chain 'E' and resid 866 through 885 Processing helix chain 'E' and resid 886 through 890 Processing helix chain 'E' and resid 897 through 908 Processing helix chain 'E' and resid 913 through 919 Processing helix chain 'E' and resid 919 through 941 Processing helix chain 'E' and resid 942 through 944 No H-bonds generated for 'chain 'E' and resid 942 through 944' Processing helix chain 'E' and resid 945 through 965 removed outlier: 3.730A pdb=" N VAL E 951 " --> pdb=" O LYS E 947 " (cutoff:3.500A) Processing helix chain 'E' and resid 966 through 968 No H-bonds generated for 'chain 'E' and resid 966 through 968' Processing helix chain 'E' and resid 976 through 982 Processing helix chain 'E' and resid 985 through 1033 removed outlier: 4.916A pdb=" N VAL E 991 " --> pdb=" O PRO E 987 " (cutoff:3.500A) Processing helix chain 'E' and resid 1140 through 1147 Processing helix chain 'F' and resid 25 through 30 Processing helix chain 'F' and resid 62 through 65 Processing helix chain 'F' and resid 87 through 91 Processing sheet with id=AA1, first strand: chain 'A' and resid 28 through 30 removed outlier: 7.877A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 5.859A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 5.011A pdb=" N ALA A 264 " --> pdb=" O THR A 95 " (cutoff:3.500A) removed outlier: 6.151A pdb=" N PHE A 201 " --> pdb=" O ASP A 228 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N ASP A 228 " --> pdb=" O PHE A 201 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N ILE A 203 " --> pdb=" O LEU A 226 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 42 through 43 removed outlier: 3.934A pdb=" N ALA E 575 " --> pdb=" O GLY E 566 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N ASP E 574 " --> pdb=" O ILE E 587 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N GLU E 324 " --> pdb=" O CYS E 538 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 47 through 55 removed outlier: 7.497A pdb=" N THR A 274 " --> pdb=" O ASP A 290 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N ASP A 290 " --> pdb=" O THR A 274 " (cutoff:3.500A) removed outlier: 6.345A pdb=" N LEU A 276 " --> pdb=" O ALA A 288 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N ALA A 288 " --> pdb=" O LEU A 276 " (cutoff:3.500A) removed outlier: 6.925A pdb=" N LYS A 278 " --> pdb=" O THR A 286 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 84 through 85 removed outlier: 6.384A pdb=" N LEU A 141 " --> pdb=" O LEU A 244 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 84 through 85 removed outlier: 6.660A pdb=" N ALA A 243 " --> pdb=" O ILE A 101 " (cutoff:3.500A) removed outlier: 6.391A pdb=" N ILE A 101 " --> pdb=" O ALA A 243 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 311 through 319 removed outlier: 5.465A pdb=" N ILE A 312 " --> pdb=" O THR A 599 " (cutoff:3.500A) removed outlier: 7.293A pdb=" N THR A 599 " --> pdb=" O ILE A 312 " (cutoff:3.500A) removed outlier: 5.792A pdb=" N GLN A 314 " --> pdb=" O VAL A 597 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N VAL A 597 " --> pdb=" O GLN A 314 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N GLY A 594 " --> pdb=" O GLN A 613 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 324 through 328 removed outlier: 4.370A pdb=" N GLU A 324 " --> pdb=" O CYS A 538 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N ALA A 575 " --> pdb=" O GLY A 566 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N PHE A 565 " --> pdb=" O PHE C 43 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 354 through 358 Processing sheet with id=AA9, first strand: chain 'A' and resid 361 through 362 removed outlier: 6.401A pdb=" N CYS A 361 " --> pdb=" O CYS A 525 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AB2, first strand: chain 'A' and resid 473 through 474 Processing sheet with id=AB3, first strand: chain 'A' and resid 654 through 655 removed outlier: 6.618A pdb=" N ILE A 670 " --> pdb=" O ILE A 666 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 701 through 704 removed outlier: 6.306A pdb=" N ALA A 701 " --> pdb=" O ILE C 788 " (cutoff:3.500A) removed outlier: 7.648A pdb=" N LYS C 790 " --> pdb=" O ALA A 701 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N ASN A 703 " --> pdb=" O LYS C 790 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB4 Processing sheet with id=AB5, first strand: chain 'A' and resid 711 through 728 removed outlier: 6.646A pdb=" N GLN A1071 " --> pdb=" O THR A 716 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N PHE A 718 " --> pdb=" O PRO A1069 " (cutoff:3.500A) removed outlier: 7.048A pdb=" N ILE A 720 " --> pdb=" O TYR A1067 " (cutoff:3.500A) removed outlier: 7.117A pdb=" N TYR A1067 " --> pdb=" O ILE A 720 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N VAL A 722 " --> pdb=" O VAL A1065 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N VAL A1065 " --> pdb=" O VAL A 722 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N THR A 724 " --> pdb=" O LEU A1063 " (cutoff:3.500A) removed outlier: 6.955A pdb=" N LEU A1063 " --> pdb=" O THR A 724 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N ILE A 726 " --> pdb=" O VAL A1061 " (cutoff:3.500A) removed outlier: 7.040A pdb=" N VAL A1061 " --> pdb=" O ILE A 726 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N GLY A1059 " --> pdb=" O PRO A 728 " (cutoff:3.500A) removed outlier: 6.009A pdb=" N TYR A1067 " --> pdb=" O HIS A1048 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N HIS A1048 " --> pdb=" O TYR A1067 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 711 through 728 removed outlier: 6.646A pdb=" N GLN A1071 " --> pdb=" O THR A 716 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N PHE A 718 " --> pdb=" O PRO A1069 " (cutoff:3.500A) removed outlier: 7.048A pdb=" N ILE A 720 " --> pdb=" O TYR A1067 " (cutoff:3.500A) removed outlier: 7.117A pdb=" N TYR A1067 " --> pdb=" O ILE A 720 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N VAL A 722 " --> pdb=" O VAL A1065 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N VAL A1065 " --> pdb=" O VAL A 722 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N THR A 724 " --> pdb=" O LEU A1063 " (cutoff:3.500A) removed outlier: 6.955A pdb=" N LEU A1063 " --> pdb=" O THR A 724 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N ILE A 726 " --> pdb=" O VAL A1061 " (cutoff:3.500A) removed outlier: 7.040A pdb=" N VAL A1061 " --> pdb=" O ILE A 726 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N GLY A1059 " --> pdb=" O PRO A 728 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ALA A1078 " --> pdb=" O PHE A1095 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N PHE A1095 " --> pdb=" O ALA A1078 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 733 through 736 removed outlier: 4.515A pdb=" N LYS A 733 " --> pdb=" O LEU A 861 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 787 through 790 Processing sheet with id=AB9, first strand: chain 'A' and resid 1120 through 1125 removed outlier: 4.698A pdb=" N ALA A1087 " --> pdb=" O SER A1123 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 4 through 7 removed outlier: 6.315A pdb=" N GLY B 16 " --> pdb=" O SER B 85 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 10 through 13 removed outlier: 6.783A pdb=" N MET B 34 " --> pdb=" O GLY B 50 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N GLY B 50 " --> pdb=" O MET B 34 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N TRP B 36 " --> pdb=" O VAL B 48 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N ALA B 40 " --> pdb=" O GLU B 44 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N GLU B 44 " --> pdb=" O ALA B 40 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'C' and resid 28 through 30 removed outlier: 7.734A pdb=" N ASN C 61 " --> pdb=" O TYR C 269 " (cutoff:3.500A) removed outlier: 5.766A pdb=" N TYR C 269 " --> pdb=" O ASN C 61 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N ALA C 264 " --> pdb=" O THR C 95 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N PHE C 201 " --> pdb=" O ASP C 228 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ASP C 228 " --> pdb=" O PHE C 201 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N ILE C 203 " --> pdb=" O LEU C 226 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'C' and resid 47 through 55 removed outlier: 7.498A pdb=" N THR C 274 " --> pdb=" O ASP C 290 " (cutoff:3.500A) removed outlier: 5.092A pdb=" N ASP C 290 " --> pdb=" O THR C 274 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N LEU C 276 " --> pdb=" O ALA C 288 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N ALA C 288 " --> pdb=" O LEU C 276 " (cutoff:3.500A) removed outlier: 6.926A pdb=" N LYS C 278 " --> pdb=" O THR C 286 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'C' and resid 84 through 85 removed outlier: 6.385A pdb=" N LEU C 141 " --> pdb=" O LEU C 244 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'C' and resid 84 through 85 removed outlier: 6.669A pdb=" N ALA C 243 " --> pdb=" O ILE C 101 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N ILE C 101 " --> pdb=" O ALA C 243 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'C' and resid 311 through 319 removed outlier: 5.465A pdb=" N ILE C 312 " --> pdb=" O THR C 599 " (cutoff:3.500A) removed outlier: 7.289A pdb=" N THR C 599 " --> pdb=" O ILE C 312 " (cutoff:3.500A) removed outlier: 5.789A pdb=" N GLN C 314 " --> pdb=" O VAL C 597 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N VAL C 597 " --> pdb=" O GLN C 314 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N GLY C 594 " --> pdb=" O GLN C 613 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'C' and resid 324 through 328 removed outlier: 4.370A pdb=" N GLU C 324 " --> pdb=" O CYS C 538 " (cutoff:3.500A) removed outlier: 5.473A pdb=" N ASP C 574 " --> pdb=" O ILE C 587 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ALA C 575 " --> pdb=" O GLY C 566 " (cutoff:3.500A) removed outlier: 6.865A pdb=" N PHE C 565 " --> pdb=" O PHE E 43 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'C' and resid 354 through 358 Processing sheet with id=AD1, first strand: chain 'C' and resid 361 through 362 removed outlier: 6.393A pdb=" N CYS C 361 " --> pdb=" O CYS C 525 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'C' and resid 452 through 454 Processing sheet with id=AD3, first strand: chain 'C' and resid 473 through 474 Processing sheet with id=AD4, first strand: chain 'C' and resid 654 through 655 removed outlier: 6.612A pdb=" N ILE C 670 " --> pdb=" O ILE C 666 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'C' and resid 701 through 704 removed outlier: 6.314A pdb=" N ALA C 701 " --> pdb=" O ILE E 788 " (cutoff:3.500A) removed outlier: 7.641A pdb=" N LYS E 790 " --> pdb=" O ALA C 701 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N ASN C 703 " --> pdb=" O LYS E 790 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD5 Processing sheet with id=AD6, first strand: chain 'C' and resid 711 through 728 removed outlier: 6.645A pdb=" N GLN C1071 " --> pdb=" O THR C 716 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N PHE C 718 " --> pdb=" O PRO C1069 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N ILE C 720 " --> pdb=" O TYR C1067 " (cutoff:3.500A) removed outlier: 7.118A pdb=" N TYR C1067 " --> pdb=" O ILE C 720 " (cutoff:3.500A) removed outlier: 6.946A pdb=" N VAL C 722 " --> pdb=" O VAL C1065 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N VAL C1065 " --> pdb=" O VAL C 722 " (cutoff:3.500A) removed outlier: 6.983A pdb=" N THR C 724 " --> pdb=" O LEU C1063 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N LEU C1063 " --> pdb=" O THR C 724 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N ILE C 726 " --> pdb=" O VAL C1061 " (cutoff:3.500A) removed outlier: 7.048A pdb=" N VAL C1061 " --> pdb=" O ILE C 726 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N GLY C1059 " --> pdb=" O PRO C 728 " (cutoff:3.500A) removed outlier: 6.002A pdb=" N TYR C1067 " --> pdb=" O HIS C1048 " (cutoff:3.500A) removed outlier: 5.695A pdb=" N HIS C1048 " --> pdb=" O TYR C1067 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'C' and resid 711 through 728 removed outlier: 6.645A pdb=" N GLN C1071 " --> pdb=" O THR C 716 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N PHE C 718 " --> pdb=" O PRO C1069 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N ILE C 720 " --> pdb=" O TYR C1067 " (cutoff:3.500A) removed outlier: 7.118A pdb=" N TYR C1067 " --> pdb=" O ILE C 720 " (cutoff:3.500A) removed outlier: 6.946A pdb=" N VAL C 722 " --> pdb=" O VAL C1065 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N VAL C1065 " --> pdb=" O VAL C 722 " (cutoff:3.500A) removed outlier: 6.983A pdb=" N THR C 724 " --> pdb=" O LEU C1063 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N LEU C1063 " --> pdb=" O THR C 724 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N ILE C 726 " --> pdb=" O VAL C1061 " (cutoff:3.500A) removed outlier: 7.048A pdb=" N VAL C1061 " --> pdb=" O ILE C 726 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N GLY C1059 " --> pdb=" O PRO C 728 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N ALA C1078 " --> pdb=" O PHE C1095 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N PHE C1095 " --> pdb=" O ALA C1078 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'C' and resid 733 through 736 removed outlier: 4.515A pdb=" N LYS C 733 " --> pdb=" O LEU C 861 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 1120 through 1125 removed outlier: 4.697A pdb=" N ALA C1087 " --> pdb=" O SER C1123 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'D' and resid 4 through 7 removed outlier: 6.303A pdb=" N GLY D 16 " --> pdb=" O SER D 85 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'D' and resid 10 through 13 removed outlier: 6.785A pdb=" N MET D 34 " --> pdb=" O GLY D 50 " (cutoff:3.500A) removed outlier: 4.948A pdb=" N GLY D 50 " --> pdb=" O MET D 34 " (cutoff:3.500A) removed outlier: 6.955A pdb=" N TRP D 36 " --> pdb=" O VAL D 48 " (cutoff:3.500A) removed outlier: 4.934A pdb=" N ALA D 40 " --> pdb=" O GLU D 44 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N GLU D 44 " --> pdb=" O ALA D 40 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'E' and resid 28 through 30 removed outlier: 7.787A pdb=" N ASN E 61 " --> pdb=" O TYR E 269 " (cutoff:3.500A) removed outlier: 5.688A pdb=" N TYR E 269 " --> pdb=" O ASN E 61 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ALA E 264 " --> pdb=" O THR E 95 " (cutoff:3.500A) removed outlier: 6.150A pdb=" N PHE E 201 " --> pdb=" O ASP E 228 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N ASP E 228 " --> pdb=" O PHE E 201 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N ILE E 203 " --> pdb=" O LEU E 226 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'E' and resid 47 through 55 removed outlier: 7.495A pdb=" N THR E 274 " --> pdb=" O ASP E 290 " (cutoff:3.500A) removed outlier: 5.084A pdb=" N ASP E 290 " --> pdb=" O THR E 274 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N LEU E 276 " --> pdb=" O ALA E 288 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N ALA E 288 " --> pdb=" O LEU E 276 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N LYS E 278 " --> pdb=" O THR E 286 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'E' and resid 84 through 85 removed outlier: 6.382A pdb=" N LEU E 141 " --> pdb=" O LEU E 244 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'E' and resid 84 through 85 removed outlier: 6.656A pdb=" N ALA E 243 " --> pdb=" O ILE E 101 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N ILE E 101 " --> pdb=" O ALA E 243 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'E' and resid 311 through 319 removed outlier: 5.466A pdb=" N ILE E 312 " --> pdb=" O THR E 599 " (cutoff:3.500A) removed outlier: 7.288A pdb=" N THR E 599 " --> pdb=" O ILE E 312 " (cutoff:3.500A) removed outlier: 5.788A pdb=" N GLN E 314 " --> pdb=" O VAL E 597 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N VAL E 597 " --> pdb=" O GLN E 314 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N GLY E 594 " --> pdb=" O GLN E 613 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'E' and resid 354 through 358 Processing sheet with id=AE9, first strand: chain 'E' and resid 361 through 362 removed outlier: 6.392A pdb=" N CYS E 361 " --> pdb=" O CYS E 525 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'E' and resid 452 through 454 Processing sheet with id=AF2, first strand: chain 'E' and resid 473 through 474 Processing sheet with id=AF3, first strand: chain 'E' and resid 654 through 655 removed outlier: 6.613A pdb=" N ILE E 670 " --> pdb=" O ILE E 666 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'E' and resid 711 through 728 removed outlier: 6.647A pdb=" N GLN E1071 " --> pdb=" O THR E 716 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N PHE E 718 " --> pdb=" O PRO E1069 " (cutoff:3.500A) removed outlier: 7.043A pdb=" N ILE E 720 " --> pdb=" O TYR E1067 " (cutoff:3.500A) removed outlier: 7.114A pdb=" N TYR E1067 " --> pdb=" O ILE E 720 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N VAL E 722 " --> pdb=" O VAL E1065 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N VAL E1065 " --> pdb=" O VAL E 722 " (cutoff:3.500A) removed outlier: 6.975A pdb=" N THR E 724 " --> pdb=" O LEU E1063 " (cutoff:3.500A) removed outlier: 7.022A pdb=" N LEU E1063 " --> pdb=" O THR E 724 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N ILE E 726 " --> pdb=" O VAL E1061 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N VAL E1061 " --> pdb=" O ILE E 726 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N GLY E1059 " --> pdb=" O PRO E 728 " (cutoff:3.500A) removed outlier: 5.903A pdb=" N TYR E1067 " --> pdb=" O HIS E1048 " (cutoff:3.500A) removed outlier: 5.691A pdb=" N HIS E1048 " --> pdb=" O TYR E1067 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'E' and resid 711 through 728 removed outlier: 6.647A pdb=" N GLN E1071 " --> pdb=" O THR E 716 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N PHE E 718 " --> pdb=" O PRO E1069 " (cutoff:3.500A) removed outlier: 7.043A pdb=" N ILE E 720 " --> pdb=" O TYR E1067 " (cutoff:3.500A) removed outlier: 7.114A pdb=" N TYR E1067 " --> pdb=" O ILE E 720 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N VAL E 722 " --> pdb=" O VAL E1065 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N VAL E1065 " --> pdb=" O VAL E 722 " (cutoff:3.500A) removed outlier: 6.975A pdb=" N THR E 724 " --> pdb=" O LEU E1063 " (cutoff:3.500A) removed outlier: 7.022A pdb=" N LEU E1063 " --> pdb=" O THR E 724 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N ILE E 726 " --> pdb=" O VAL E1061 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N VAL E1061 " --> pdb=" O ILE E 726 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N GLY E1059 " --> pdb=" O PRO E 728 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ALA E1078 " --> pdb=" O PHE E1095 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N PHE E1095 " --> pdb=" O ALA E1078 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'E' and resid 733 through 736 removed outlier: 4.515A pdb=" N LYS E 733 " --> pdb=" O LEU E 861 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'E' and resid 1120 through 1125 removed outlier: 4.696A pdb=" N ALA E1087 " --> pdb=" O SER E1123 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'F' and resid 4 through 7 removed outlier: 6.308A pdb=" N GLY F 16 " --> pdb=" O SER F 85 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'F' and resid 10 through 13 removed outlier: 6.786A pdb=" N MET F 34 " --> pdb=" O GLY F 50 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N GLY F 50 " --> pdb=" O MET F 34 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N TRP F 36 " --> pdb=" O VAL F 48 " (cutoff:3.500A) removed outlier: 4.942A pdb=" N ALA F 40 " --> pdb=" O GLU F 44 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N GLU F 44 " --> pdb=" O ALA F 40 " (cutoff:3.500A) 1167 hydrogen bonds defined for protein. 3126 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: 21.56 Time building geometry restraints manager: 36.31 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.95 - 1.14: 25440 1.14 - 1.33: 7630 1.33 - 1.52: 15763 1.52 - 1.71: 3922 1.71 - 1.91: 144 Bond restraints: 52899 Sorted by residual: bond pdb=" NH2 ARG C 355 " pdb="HH21 ARG C 355 " ideal model delta sigma weight residual 0.860 1.048 -0.188 2.00e-02 2.50e+03 8.83e+01 bond pdb=" NH2 ARG E 355 " pdb="HH21 ARG E 355 " ideal model delta sigma weight residual 0.860 1.047 -0.187 2.00e-02 2.50e+03 8.74e+01 bond pdb=" NH2 ARG A 355 " pdb="HH21 ARG A 355 " ideal model delta sigma weight residual 0.860 1.047 -0.187 2.00e-02 2.50e+03 8.71e+01 bond pdb=" OG1 THR C 167 " pdb=" HG1 THR C 167 " ideal model delta sigma weight residual 0.840 1.026 -0.186 2.00e-02 2.50e+03 8.62e+01 bond pdb=" OG1 THR A 167 " pdb=" HG1 THR A 167 " ideal model delta sigma weight residual 0.840 1.025 -0.185 2.00e-02 2.50e+03 8.59e+01 ... (remaining 52894 not shown) Histogram of bond angle deviations from ideal: 95.34 - 108.91: 23839 108.91 - 122.47: 66526 122.47 - 136.03: 4588 136.03 - 149.60: 0 149.60 - 163.16: 3 Bond angle restraints: 94956 Sorted by residual: angle pdb=" C2 NAG O 1 " pdb=" N2 NAG O 1 " pdb=" C7 NAG O 1 " ideal model delta sigma weight residual 124.56 163.16 -38.60 3.00e+00 1.11e-01 1.66e+02 angle pdb=" C2 NAG G 1 " pdb=" N2 NAG G 1 " pdb=" C7 NAG G 1 " ideal model delta sigma weight residual 124.56 160.56 -36.00 3.00e+00 1.11e-01 1.44e+02 angle pdb=" C2 NAG K 1 " pdb=" N2 NAG K 1 " pdb=" C7 NAG K 1 " ideal model delta sigma weight residual 124.56 159.85 -35.29 3.00e+00 1.11e-01 1.38e+02 angle pdb=" N GLU A 661 " pdb=" CA GLU A 661 " pdb=" C GLU A 661 " ideal model delta sigma weight residual 111.04 123.70 -12.66 1.55e+00 4.16e-01 6.67e+01 angle pdb=" N GLU E 661 " pdb=" CA GLU E 661 " pdb=" C GLU E 661 " ideal model delta sigma weight residual 111.04 122.67 -11.63 1.55e+00 4.16e-01 5.63e+01 ... (remaining 94951 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.96: 24851 17.96 - 35.91: 872 35.91 - 53.87: 292 53.87 - 71.82: 111 71.82 - 89.78: 22 Dihedral angle restraints: 26148 sinusoidal: 14517 harmonic: 11631 Sorted by residual: dihedral pdb=" CB CYS C1082 " pdb=" SG CYS C1082 " pdb=" SG CYS C1126 " pdb=" CB CYS C1126 " ideal model delta sinusoidal sigma weight residual -86.00 -159.32 73.32 1 1.00e+01 1.00e-02 6.84e+01 dihedral pdb=" CB CYS A1082 " pdb=" SG CYS A1082 " pdb=" SG CYS A1126 " pdb=" CB CYS A1126 " ideal model delta sinusoidal sigma weight residual -86.00 -159.32 73.32 1 1.00e+01 1.00e-02 6.84e+01 dihedral pdb=" CB CYS E1082 " pdb=" SG CYS E1082 " pdb=" SG CYS E1126 " pdb=" CB CYS E1126 " ideal model delta sinusoidal sigma weight residual -86.00 -159.24 73.24 1 1.00e+01 1.00e-02 6.83e+01 ... (remaining 26145 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.100: 3060 0.100 - 0.200: 947 0.200 - 0.300: 234 0.300 - 0.400: 95 0.400 - 0.500: 56 Chirality restraints: 4392 Sorted by residual: chirality pdb=" C1 NAG G 2 " pdb=" O4 NAG G 1 " pdb=" C2 NAG G 2 " pdb=" O5 NAG G 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.66 0.26 2.00e-02 2.50e+03 1.64e+02 chirality pdb=" C1 NAG K 2 " pdb=" O4 NAG K 1 " pdb=" C2 NAG K 2 " pdb=" O5 NAG K 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.65 0.25 2.00e-02 2.50e+03 1.56e+02 chirality pdb=" C1 NAG O 2 " pdb=" O4 NAG O 1 " pdb=" C2 NAG O 2 " pdb=" O5 NAG O 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.64 0.24 2.00e-02 2.50e+03 1.42e+02 ... (remaining 4389 not shown) Planarity restraints: 7983 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN A 709 " -0.057 2.00e-02 2.50e+03 6.25e-02 4.88e+01 pdb=" CG ASN A 709 " 0.019 2.00e-02 2.50e+03 pdb=" OD1 ASN A 709 " 0.014 2.00e-02 2.50e+03 pdb=" ND2 ASN A 709 " 0.100 2.00e-02 2.50e+03 pdb=" C1 NAG A1306 " -0.076 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN C 709 " 0.056 2.00e-02 2.50e+03 6.17e-02 4.76e+01 pdb=" CG ASN C 709 " -0.018 2.00e-02 2.50e+03 pdb=" OD1 ASN C 709 " -0.014 2.00e-02 2.50e+03 pdb=" ND2 ASN C 709 " -0.099 2.00e-02 2.50e+03 pdb=" C1 NAG C1306 " 0.075 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN E 709 " -0.056 2.00e-02 2.50e+03 6.11e-02 4.67e+01 pdb=" CG ASN E 709 " 0.018 2.00e-02 2.50e+03 pdb=" OD1 ASN E 709 " 0.014 2.00e-02 2.50e+03 pdb=" ND2 ASN E 709 " 0.098 2.00e-02 2.50e+03 pdb=" C1 NAG E1306 " -0.074 2.00e-02 2.50e+03 ... (remaining 7980 not shown) Histogram of nonbonded interaction distances: 1.28 - 1.94: 812 1.94 - 2.61: 56941 2.61 - 3.27: 158514 3.27 - 3.94: 211607 3.94 - 4.60: 321097 Nonbonded interactions: 748971 Sorted by model distance: nonbonded pdb=" HG1 THR C 393 " pdb=" H ASN C 394 " model vdw 1.280 2.100 nonbonded pdb=" HG1 THR E 393 " pdb=" H ASN E 394 " model vdw 1.281 2.100 nonbonded pdb=" HG1 THR A 393 " pdb=" H ASN A 394 " model vdw 1.282 2.100 nonbonded pdb=" H THR E 236 " pdb=" H ARG E 237 " model vdw 1.463 2.100 nonbonded pdb=" H THR A 236 " pdb=" H ARG A 237 " model vdw 1.511 2.100 ... (remaining 748966 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 'E' } ncs_group { reference = chain 'B' selection = chain 'D' selection = chain 'F' } ncs_group { reference = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' } 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: 4.960 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: 0.590 Extract box with map and model: 28.030 Check model and map are aligned: 0.650 Set scattering table: 0.370 Process input model: 131.530 Find NCS groups from input model: 1.900 Set up NCS constraints: 0.380 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.330 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 170.740 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8106 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 : 0.021 0.153 27450 Z= 1.345 Angle : 1.742 38.603 37335 Z= 1.153 Chirality : 0.120 0.500 4392 Planarity : 0.008 0.055 4770 Dihedral : 10.112 89.775 10668 Min Nonbonded Distance : 2.364 Molprobity Statistics. All-atom Clashscore : 0.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.85 % Favored : 98.15 % Rotamer: Outliers : 0.21 % Allowed : 0.45 % Favored : 99.34 % Cbeta Deviations : 0.10 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.60 (0.13), residues: 3306 helix: -0.14 (0.17), residues: 672 sheet: 1.04 (0.18), residues: 744 loop : 0.48 (0.13), residues: 1890 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.062 0.013 TRP D 36 HIS 0.008 0.002 HIS A 207 PHE 0.038 0.006 PHE E 106 TYR 0.060 0.009 TYR A 38 ARG 0.009 0.001 ARG E1000 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6612 Ramachandran restraints generated. 3306 Oldfield, 0 Emsley, 3306 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6612 Ramachandran restraints generated. 3306 Oldfield, 0 Emsley, 3306 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 771 residues out of total 2898 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 765 time to evaluate : 3.085 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 286 THR cc_start: 0.8749 (p) cc_final: 0.8449 (p) REVERT: A 359 SER cc_start: 0.8787 (p) cc_final: 0.8238 (t) REVERT: A 365 TYR cc_start: 0.9113 (m-80) cc_final: 0.8621 (m-80) REVERT: A 489 TYR cc_start: 0.8655 (m-80) cc_final: 0.8290 (m-80) REVERT: A 514 SER cc_start: 0.9163 (t) cc_final: 0.8860 (p) REVERT: A 572 THR cc_start: 0.8765 (m) cc_final: 0.8553 (p) REVERT: A 603 ASN cc_start: 0.7038 (OUTLIER) cc_final: 0.6676 (t0) REVERT: A 675 GLN cc_start: 0.7396 (pp30) cc_final: 0.7064 (pp30) REVERT: B 36 TRP cc_start: 0.7870 (m100) cc_final: 0.7509 (m100) REVERT: C 286 THR cc_start: 0.8712 (p) cc_final: 0.8387 (p) REVERT: C 365 TYR cc_start: 0.9030 (m-80) cc_final: 0.8667 (m-80) REVERT: C 394 ASN cc_start: 0.8013 (m-40) cc_final: 0.7736 (m-40) REVERT: C 514 SER cc_start: 0.9164 (t) cc_final: 0.8958 (p) REVERT: C 994 ASP cc_start: 0.8295 (t70) cc_final: 0.8057 (t70) REVERT: D 36 TRP cc_start: 0.7837 (m100) cc_final: 0.7479 (m100) REVERT: D 39 GLN cc_start: 0.6194 (mt0) cc_final: 0.5973 (mt0) REVERT: E 331 ASN cc_start: 0.8467 (OUTLIER) cc_final: 0.8235 (p0) REVERT: E 365 TYR cc_start: 0.9074 (m-80) cc_final: 0.8869 (m-80) REVERT: E 394 ASN cc_start: 0.8027 (m-40) cc_final: 0.7737 (m-40) REVERT: E 467 ASP cc_start: 0.7577 (t0) cc_final: 0.7338 (p0) REVERT: E 514 SER cc_start: 0.9152 (t) cc_final: 0.8846 (p) REVERT: E 603 ASN cc_start: 0.6905 (OUTLIER) cc_final: 0.6583 (t0) REVERT: E 675 GLN cc_start: 0.7361 (pp30) cc_final: 0.7054 (pp30) REVERT: F 34 MET cc_start: 0.8192 (mtp) cc_final: 0.7983 (mtp) REVERT: F 64 VAL cc_start: 0.6767 (m) cc_final: 0.6489 (m) outliers start: 6 outliers final: 0 residues processed: 771 average time/residue: 0.8125 time to fit residues: 950.3581 Evaluate side-chains 509 residues out of total 2898 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 506 time to evaluate : 3.052 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 603 ASN Chi-restraints excluded: chain E residue 331 ASN Chi-restraints excluded: chain E residue 603 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 281 optimal weight: 0.9990 chunk 252 optimal weight: 0.9990 chunk 140 optimal weight: 2.9990 chunk 86 optimal weight: 0.7980 chunk 170 optimal weight: 0.7980 chunk 134 optimal weight: 0.9980 chunk 261 optimal weight: 6.9990 chunk 101 optimal weight: 6.9990 chunk 158 optimal weight: 3.9990 chunk 194 optimal weight: 0.9980 chunk 302 optimal weight: 0.6980 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 394 ASN ** A 804 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 935 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1002 GLN A1010 GLN A1142 GLN B 39 GLN C 394 ASN ** C 804 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 935 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1010 GLN D 77 ASN D 84 ASN E 580 GLN E 751 ASN E1010 GLN E1142 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8156 moved from start: 0.2915 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 27450 Z= 0.241 Angle : 0.672 5.881 37335 Z= 0.367 Chirality : 0.048 0.362 4392 Planarity : 0.004 0.055 4770 Dihedral : 5.840 52.643 4743 Min Nonbonded Distance : 1.948 Molprobity Statistics. All-atom Clashscore : 3.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.69 % Favored : 98.31 % Rotamer: Outliers : 1.31 % Allowed : 6.59 % Favored : 92.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.60 (0.14), residues: 3306 helix: 1.24 (0.20), residues: 657 sheet: 0.43 (0.17), residues: 825 loop : 0.19 (0.14), residues: 1824 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP C 64 HIS 0.004 0.001 HIS A1083 PHE 0.019 0.002 PHE A 55 TYR 0.018 0.002 TYR A 369 ARG 0.006 0.001 ARG B 53 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6612 Ramachandran restraints generated. 3306 Oldfield, 0 Emsley, 3306 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6612 Ramachandran restraints generated. 3306 Oldfield, 0 Emsley, 3306 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 611 residues out of total 2898 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 573 time to evaluate : 3.048 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 34 ARG cc_start: 0.7116 (mmp80) cc_final: 0.6679 (mmt180) REVERT: A 286 THR cc_start: 0.8519 (p) cc_final: 0.8287 (p) REVERT: A 305 SER cc_start: 0.8801 (t) cc_final: 0.8467 (t) REVERT: A 494 SER cc_start: 0.9460 (m) cc_final: 0.8951 (t) REVERT: A 514 SER cc_start: 0.9079 (t) cc_final: 0.8862 (p) REVERT: A 584 ILE cc_start: 0.8044 (mm) cc_final: 0.7581 (mm) REVERT: A 675 GLN cc_start: 0.7368 (pp30) cc_final: 0.7063 (pp30) REVERT: B 34 MET cc_start: 0.8323 (mtp) cc_final: 0.8061 (mtp) REVERT: B 46 GLU cc_start: 0.7817 (mt-10) cc_final: 0.7543 (tp30) REVERT: C 48 LEU cc_start: 0.8694 (mp) cc_final: 0.8487 (mt) REVERT: C 220 PHE cc_start: 0.7060 (t80) cc_final: 0.6399 (t80) REVERT: C 305 SER cc_start: 0.8832 (t) cc_final: 0.8500 (t) REVERT: C 365 TYR cc_start: 0.8979 (m-80) cc_final: 0.8598 (m-80) REVERT: C 514 SER cc_start: 0.9163 (t) cc_final: 0.8911 (p) REVERT: C 994 ASP cc_start: 0.8240 (t70) cc_final: 0.8019 (t70) REVERT: D 36 TRP cc_start: 0.7346 (m100) cc_final: 0.7122 (m100) REVERT: E 48 LEU cc_start: 0.8621 (mp) cc_final: 0.8421 (mt) REVERT: E 467 ASP cc_start: 0.7427 (t0) cc_final: 0.7140 (p0) REVERT: E 616 ASN cc_start: 0.7780 (OUTLIER) cc_final: 0.7323 (m-40) REVERT: E 675 GLN cc_start: 0.7370 (pp30) cc_final: 0.7094 (pp30) REVERT: E 988 GLU cc_start: 0.8163 (mp0) cc_final: 0.7814 (mp0) outliers start: 38 outliers final: 29 residues processed: 601 average time/residue: 0.7301 time to fit residues: 679.1242 Evaluate side-chains 522 residues out of total 2898 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 492 time to evaluate : 3.010 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 THR Chi-restraints excluded: chain A residue 192 PHE Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 316 SER Chi-restraints excluded: chain A residue 334 ASN Chi-restraints excluded: chain A residue 536 ASN Chi-restraints excluded: chain A residue 574 ASP Chi-restraints excluded: chain A residue 745 ASP Chi-restraints excluded: chain A residue 758 SER Chi-restraints excluded: chain A residue 821 LEU Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 316 SER Chi-restraints excluded: chain C residue 334 ASN Chi-restraints excluded: chain C residue 531 THR Chi-restraints excluded: chain C residue 536 ASN Chi-restraints excluded: chain C residue 574 ASP Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 758 SER Chi-restraints excluded: chain E residue 88 ASP Chi-restraints excluded: chain E residue 284 THR Chi-restraints excluded: chain E residue 289 VAL Chi-restraints excluded: chain E residue 316 SER Chi-restraints excluded: chain E residue 334 ASN Chi-restraints excluded: chain E residue 465 GLU Chi-restraints excluded: chain E residue 536 ASN Chi-restraints excluded: chain E residue 616 ASN Chi-restraints excluded: chain E residue 651 ILE Chi-restraints excluded: chain E residue 745 ASP Chi-restraints excluded: chain F residue 17 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 168 optimal weight: 2.9990 chunk 93 optimal weight: 1.9990 chunk 251 optimal weight: 3.9990 chunk 205 optimal weight: 1.9990 chunk 83 optimal weight: 0.8980 chunk 302 optimal weight: 1.9990 chunk 327 optimal weight: 7.9990 chunk 269 optimal weight: 0.0970 chunk 300 optimal weight: 1.9990 chunk 103 optimal weight: 9.9990 chunk 243 optimal weight: 0.9990 overall best weight: 1.1984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 804 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 935 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 39 GLN B 84 ASN ** C 804 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 935 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 39 GLN E 30 ASN E 394 ASN E 564 GLN E 580 GLN E 764 ASN E1142 GLN F 84 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8199 moved from start: 0.3475 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.073 27450 Z= 0.230 Angle : 0.588 7.214 37335 Z= 0.317 Chirality : 0.047 0.513 4392 Planarity : 0.004 0.051 4770 Dihedral : 5.350 49.267 4737 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 3.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.03 % Favored : 97.97 % Rotamer: Outliers : 1.79 % Allowed : 7.90 % Favored : 90.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.56 (0.14), residues: 3306 helix: 1.35 (0.20), residues: 657 sheet: 0.38 (0.17), residues: 822 loop : 0.10 (0.14), residues: 1827 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP E 64 HIS 0.008 0.001 HIS A1083 PHE 0.022 0.001 PHE E 32 TYR 0.019 0.001 TYR E 369 ARG 0.010 0.001 ARG A 454 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6612 Ramachandran restraints generated. 3306 Oldfield, 0 Emsley, 3306 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6612 Ramachandran restraints generated. 3306 Oldfield, 0 Emsley, 3306 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 564 residues out of total 2898 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 52 poor density : 512 time to evaluate : 3.068 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 220 PHE cc_start: 0.7198 (t80) cc_final: 0.6702 (t80) REVERT: A 305 SER cc_start: 0.8812 (t) cc_final: 0.8465 (t) REVERT: A 359 SER cc_start: 0.8573 (p) cc_final: 0.7837 (t) REVERT: A 378 LYS cc_start: 0.8484 (ttmm) cc_final: 0.7811 (ttmm) REVERT: A 494 SER cc_start: 0.9322 (m) cc_final: 0.8865 (t) REVERT: A 584 ILE cc_start: 0.8093 (mm) cc_final: 0.7617 (mm) REVERT: A 595 VAL cc_start: 0.9027 (OUTLIER) cc_final: 0.8795 (t) REVERT: A 773 GLU cc_start: 0.7713 (tt0) cc_final: 0.7503 (tt0) REVERT: B 34 MET cc_start: 0.8306 (mtp) cc_final: 0.7991 (mtp) REVERT: B 37 TYR cc_start: 0.7446 (m-80) cc_final: 0.6918 (m-80) REVERT: B 46 GLU cc_start: 0.7704 (mt-10) cc_final: 0.7451 (tp30) REVERT: C 305 SER cc_start: 0.8902 (t) cc_final: 0.8577 (t) REVERT: C 365 TYR cc_start: 0.9087 (m-80) cc_final: 0.8639 (m-80) REVERT: C 994 ASP cc_start: 0.8161 (t70) cc_final: 0.7929 (t70) REVERT: E 30 ASN cc_start: 0.7501 (OUTLIER) cc_final: 0.7184 (t0) REVERT: E 467 ASP cc_start: 0.7484 (t0) cc_final: 0.7039 (p0) REVERT: E 675 GLN cc_start: 0.7252 (pp30) cc_final: 0.6919 (pp30) REVERT: E 988 GLU cc_start: 0.8169 (mp0) cc_final: 0.7873 (mp0) REVERT: F 37 TYR cc_start: 0.7339 (m-80) cc_final: 0.6980 (m-80) REVERT: F 39 GLN cc_start: 0.6951 (mt0) cc_final: 0.6677 (mt0) REVERT: F 57 ILE cc_start: 0.8223 (mm) cc_final: 0.8013 (tp) outliers start: 52 outliers final: 35 residues processed: 547 average time/residue: 0.7617 time to fit residues: 651.7305 Evaluate side-chains 507 residues out of total 2898 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 470 time to evaluate : 2.997 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 104 TRP Chi-restraints excluded: chain A residue 192 PHE Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 334 ASN Chi-restraints excluded: chain A residue 371 SER Chi-restraints excluded: chain A residue 465 GLU Chi-restraints excluded: chain A residue 536 ASN Chi-restraints excluded: chain A residue 574 ASP Chi-restraints excluded: chain A residue 595 VAL Chi-restraints excluded: chain A residue 745 ASP Chi-restraints excluded: chain A residue 758 SER Chi-restraints excluded: chain A residue 875 SER Chi-restraints excluded: chain C residue 104 TRP Chi-restraints excluded: chain C residue 207 HIS Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 334 ASN Chi-restraints excluded: chain C residue 371 SER Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 494 SER Chi-restraints excluded: chain C residue 574 ASP Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 758 SER Chi-restraints excluded: chain C residue 875 SER Chi-restraints excluded: chain E residue 30 ASN Chi-restraints excluded: chain E residue 104 TRP Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain E residue 207 HIS Chi-restraints excluded: chain E residue 284 THR Chi-restraints excluded: chain E residue 289 VAL Chi-restraints excluded: chain E residue 334 ASN Chi-restraints excluded: chain E residue 371 SER Chi-restraints excluded: chain E residue 443 SER Chi-restraints excluded: chain E residue 536 ASN Chi-restraints excluded: chain E residue 745 ASP Chi-restraints excluded: chain E residue 859 THR Chi-restraints excluded: chain E residue 875 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 299 optimal weight: 1.9990 chunk 227 optimal weight: 8.9990 chunk 157 optimal weight: 4.9990 chunk 33 optimal weight: 0.6980 chunk 144 optimal weight: 2.9990 chunk 203 optimal weight: 1.9990 chunk 304 optimal weight: 2.9990 chunk 321 optimal weight: 1.9990 chunk 158 optimal weight: 1.9990 chunk 288 optimal weight: 1.9990 chunk 86 optimal weight: 1.9990 overall best weight: 1.7388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 30 ASN A 122 ASN A 804 GLN A 935 GLN A1142 GLN B 39 GLN C 122 ASN C 804 GLN C 935 GLN E 122 ASN E 394 ASN E 564 GLN E 580 GLN E1142 GLN ** F 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8238 moved from start: 0.3825 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.082 27450 Z= 0.284 Angle : 0.565 6.970 37335 Z= 0.303 Chirality : 0.046 0.415 4392 Planarity : 0.004 0.044 4770 Dihedral : 5.268 45.054 4737 Min Nonbonded Distance : 1.999 Molprobity Statistics. All-atom Clashscore : 4.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.06 % Favored : 97.94 % Rotamer: Outliers : 1.62 % Allowed : 9.01 % Favored : 89.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.41 (0.14), residues: 3306 helix: 1.48 (0.20), residues: 657 sheet: 0.22 (0.17), residues: 807 loop : -0.07 (0.14), residues: 1842 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP C 64 HIS 0.005 0.001 HIS A 207 PHE 0.017 0.001 PHE A 192 TYR 0.013 0.001 TYR A 489 ARG 0.004 0.000 ARG C 357 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6612 Ramachandran restraints generated. 3306 Oldfield, 0 Emsley, 3306 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6612 Ramachandran restraints generated. 3306 Oldfield, 0 Emsley, 3306 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 548 residues out of total 2898 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 501 time to evaluate : 3.082 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 220 PHE cc_start: 0.7338 (t80) cc_final: 0.6844 (t80) REVERT: A 278 LYS cc_start: 0.7759 (tttt) cc_final: 0.7534 (ttmm) REVERT: A 305 SER cc_start: 0.8897 (t) cc_final: 0.8542 (t) REVERT: A 378 LYS cc_start: 0.8506 (ttmm) cc_final: 0.7857 (ttmm) REVERT: A 494 SER cc_start: 0.9323 (m) cc_final: 0.8834 (t) REVERT: A 584 ILE cc_start: 0.8175 (mm) cc_final: 0.7645 (mm) REVERT: B 37 TYR cc_start: 0.7444 (m-80) cc_final: 0.7045 (m-80) REVERT: C 305 SER cc_start: 0.8949 (t) cc_final: 0.8617 (t) REVERT: C 376 THR cc_start: 0.8931 (t) cc_final: 0.8543 (p) REVERT: C 378 LYS cc_start: 0.8438 (ttmm) cc_final: 0.7825 (ttmm) REVERT: C 994 ASP cc_start: 0.8140 (t70) cc_final: 0.7908 (t70) REVERT: E 64 TRP cc_start: 0.6749 (m100) cc_final: 0.6485 (m100) REVERT: E 278 LYS cc_start: 0.7837 (tttt) cc_final: 0.7567 (ttmm) REVERT: E 441 LEU cc_start: 0.8824 (OUTLIER) cc_final: 0.8546 (tt) REVERT: E 467 ASP cc_start: 0.7539 (t0) cc_final: 0.7172 (t70) REVERT: E 675 GLN cc_start: 0.7204 (pp30) cc_final: 0.6861 (pp30) REVERT: E 808 ASP cc_start: 0.7407 (OUTLIER) cc_final: 0.7082 (m-30) REVERT: E 988 GLU cc_start: 0.8171 (mp0) cc_final: 0.7925 (mp0) REVERT: F 31 ARG cc_start: 0.8638 (mmm-85) cc_final: 0.8402 (mmm-85) REVERT: F 39 GLN cc_start: 0.6874 (tt0) cc_final: 0.6606 (mt0) outliers start: 47 outliers final: 38 residues processed: 533 average time/residue: 0.7725 time to fit residues: 641.3493 Evaluate side-chains 519 residues out of total 2898 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 479 time to evaluate : 3.115 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 104 TRP Chi-restraints excluded: chain A residue 192 PHE Chi-restraints excluded: chain A residue 207 HIS Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 316 SER Chi-restraints excluded: chain A residue 334 ASN Chi-restraints excluded: chain A residue 371 SER Chi-restraints excluded: chain A residue 441 LEU Chi-restraints excluded: chain A residue 465 GLU Chi-restraints excluded: chain A residue 536 ASN Chi-restraints excluded: chain A residue 574 ASP Chi-restraints excluded: chain A residue 745 ASP Chi-restraints excluded: chain A residue 758 SER Chi-restraints excluded: chain A residue 875 SER Chi-restraints excluded: chain C residue 207 HIS Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 316 SER Chi-restraints excluded: chain C residue 334 ASN Chi-restraints excluded: chain C residue 371 SER Chi-restraints excluded: chain C residue 441 LEU Chi-restraints excluded: chain C residue 443 SER Chi-restraints excluded: chain C residue 494 SER Chi-restraints excluded: chain C residue 536 ASN Chi-restraints excluded: chain C residue 574 ASP Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 758 SER Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain C residue 875 SER Chi-restraints excluded: chain E residue 104 TRP Chi-restraints excluded: chain E residue 284 THR Chi-restraints excluded: chain E residue 289 VAL Chi-restraints excluded: chain E residue 316 SER Chi-restraints excluded: chain E residue 334 ASN Chi-restraints excluded: chain E residue 371 SER Chi-restraints excluded: chain E residue 441 LEU Chi-restraints excluded: chain E residue 536 ASN Chi-restraints excluded: chain E residue 586 ASP Chi-restraints excluded: chain E residue 745 ASP Chi-restraints excluded: chain E residue 808 ASP Chi-restraints excluded: chain E residue 859 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 268 optimal weight: 5.9990 chunk 182 optimal weight: 0.0970 chunk 4 optimal weight: 3.9990 chunk 239 optimal weight: 6.9990 chunk 132 optimal weight: 0.9990 chunk 274 optimal weight: 0.8980 chunk 222 optimal weight: 7.9990 chunk 0 optimal weight: 8.9990 chunk 164 optimal weight: 3.9990 chunk 288 optimal weight: 1.9990 chunk 81 optimal weight: 0.6980 overall best weight: 0.9382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1002 GLN D 39 GLN E 394 ASN E1142 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8226 moved from start: 0.4055 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.071 27450 Z= 0.190 Angle : 0.521 8.385 37335 Z= 0.281 Chirality : 0.044 0.230 4392 Planarity : 0.003 0.047 4770 Dihedral : 5.047 47.129 4737 Min Nonbonded Distance : 1.933 Molprobity Statistics. All-atom Clashscore : 4.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.91 % Favored : 98.09 % Rotamer: Outliers : 1.48 % Allowed : 9.77 % Favored : 88.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.41 (0.14), residues: 3306 helix: 1.62 (0.20), residues: 660 sheet: 0.20 (0.17), residues: 804 loop : -0.12 (0.14), residues: 1842 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP C 64 HIS 0.004 0.001 HIS C 207 PHE 0.027 0.001 PHE F 29 TYR 0.019 0.001 TYR A 489 ARG 0.005 0.000 ARG C 357 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6612 Ramachandran restraints generated. 3306 Oldfield, 0 Emsley, 3306 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6612 Ramachandran restraints generated. 3306 Oldfield, 0 Emsley, 3306 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 547 residues out of total 2898 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 504 time to evaluate : 3.065 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 220 PHE cc_start: 0.7296 (t80) cc_final: 0.6843 (t80) REVERT: A 278 LYS cc_start: 0.7788 (tttt) cc_final: 0.7578 (ttmm) REVERT: A 305 SER cc_start: 0.8923 (t) cc_final: 0.8587 (t) REVERT: A 376 THR cc_start: 0.8942 (t) cc_final: 0.8515 (p) REVERT: A 378 LYS cc_start: 0.8514 (ttmm) cc_final: 0.7842 (ttmm) REVERT: A 441 LEU cc_start: 0.8874 (OUTLIER) cc_final: 0.8422 (tt) REVERT: A 494 SER cc_start: 0.9264 (m) cc_final: 0.8806 (t) REVERT: A 574 ASP cc_start: 0.7250 (OUTLIER) cc_final: 0.6150 (t0) REVERT: A 584 ILE cc_start: 0.8161 (mm) cc_final: 0.7626 (mm) REVERT: B 31 ARG cc_start: 0.8358 (tpp80) cc_final: 0.8138 (tpp80) REVERT: B 37 TYR cc_start: 0.7443 (m-80) cc_final: 0.6760 (m-80) REVERT: C 305 SER cc_start: 0.8926 (t) cc_final: 0.8610 (t) REVERT: C 376 THR cc_start: 0.8930 (t) cc_final: 0.8567 (p) REVERT: C 994 ASP cc_start: 0.8115 (t70) cc_final: 0.7889 (t70) REVERT: E 64 TRP cc_start: 0.6735 (m100) cc_final: 0.6487 (m100) REVERT: E 91 TYR cc_start: 0.6562 (t80) cc_final: 0.6338 (t80) REVERT: E 414 GLN cc_start: 0.8193 (mm-40) cc_final: 0.7960 (mm-40) REVERT: E 441 LEU cc_start: 0.8793 (OUTLIER) cc_final: 0.8545 (tt) REVERT: E 467 ASP cc_start: 0.7525 (t0) cc_final: 0.7140 (t70) REVERT: E 808 ASP cc_start: 0.7402 (OUTLIER) cc_final: 0.7074 (m-30) REVERT: E 988 GLU cc_start: 0.8166 (mp0) cc_final: 0.7952 (mp0) REVERT: F 39 GLN cc_start: 0.6972 (tt0) cc_final: 0.6666 (mt0) REVERT: F 46 GLU cc_start: 0.7891 (OUTLIER) cc_final: 0.7605 (tt0) outliers start: 43 outliers final: 29 residues processed: 528 average time/residue: 0.7601 time to fit residues: 617.9660 Evaluate side-chains 512 residues out of total 2898 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 478 time to evaluate : 3.280 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 104 TRP Chi-restraints excluded: chain A residue 192 PHE Chi-restraints excluded: chain A residue 207 HIS Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 334 ASN Chi-restraints excluded: chain A residue 441 LEU Chi-restraints excluded: chain A residue 465 GLU Chi-restraints excluded: chain A residue 574 ASP Chi-restraints excluded: chain A residue 758 SER Chi-restraints excluded: chain A residue 875 SER Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 207 HIS Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 334 ASN Chi-restraints excluded: chain C residue 371 SER Chi-restraints excluded: chain C residue 441 LEU Chi-restraints excluded: chain C residue 536 ASN Chi-restraints excluded: chain C residue 574 ASP Chi-restraints excluded: chain C residue 758 SER Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain C residue 875 SER Chi-restraints excluded: chain E residue 104 TRP Chi-restraints excluded: chain E residue 207 HIS Chi-restraints excluded: chain E residue 284 THR Chi-restraints excluded: chain E residue 289 VAL Chi-restraints excluded: chain E residue 334 ASN Chi-restraints excluded: chain E residue 371 SER Chi-restraints excluded: chain E residue 441 LEU Chi-restraints excluded: chain E residue 536 ASN Chi-restraints excluded: chain E residue 586 ASP Chi-restraints excluded: chain E residue 738 CYS Chi-restraints excluded: chain E residue 808 ASP Chi-restraints excluded: chain E residue 859 THR Chi-restraints excluded: chain F residue 46 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 108 optimal weight: 10.0000 chunk 289 optimal weight: 2.9990 chunk 63 optimal weight: 2.9990 chunk 188 optimal weight: 0.8980 chunk 79 optimal weight: 6.9990 chunk 322 optimal weight: 8.9990 chunk 267 optimal weight: 5.9990 chunk 149 optimal weight: 8.9990 chunk 26 optimal weight: 0.9980 chunk 106 optimal weight: 0.9980 chunk 169 optimal weight: 0.9990 overall best weight: 1.3784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 207 HIS A 544 ASN C 804 GLN E 30 ASN E 370 ASN E 394 ASN E 580 GLN E1142 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8246 moved from start: 0.4250 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 27450 Z= 0.241 Angle : 0.528 7.641 37335 Z= 0.282 Chirality : 0.044 0.280 4392 Planarity : 0.003 0.052 4770 Dihedral : 5.084 50.725 4737 Min Nonbonded Distance : 1.888 Molprobity Statistics. All-atom Clashscore : 4.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.27 % Favored : 97.73 % Rotamer: Outliers : 1.76 % Allowed : 9.70 % Favored : 88.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.36 (0.14), residues: 3306 helix: 1.66 (0.21), residues: 663 sheet: 0.17 (0.17), residues: 804 loop : -0.20 (0.14), residues: 1839 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP D 36 HIS 0.005 0.001 HIS A 207 PHE 0.031 0.001 PHE F 29 TYR 0.023 0.001 TYR A 489 ARG 0.006 0.000 ARG C 319 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6612 Ramachandran restraints generated. 3306 Oldfield, 0 Emsley, 3306 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6612 Ramachandran restraints generated. 3306 Oldfield, 0 Emsley, 3306 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 532 residues out of total 2898 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 51 poor density : 481 time to evaluate : 3.304 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 220 PHE cc_start: 0.7327 (t80) cc_final: 0.6924 (t80) REVERT: A 278 LYS cc_start: 0.7874 (tttt) cc_final: 0.7657 (ttmm) REVERT: A 305 SER cc_start: 0.8915 (t) cc_final: 0.8597 (t) REVERT: A 376 THR cc_start: 0.8988 (t) cc_final: 0.8564 (p) REVERT: A 378 LYS cc_start: 0.8506 (ttmm) cc_final: 0.7844 (ttmm) REVERT: A 441 LEU cc_start: 0.8899 (OUTLIER) cc_final: 0.8452 (tt) REVERT: A 494 SER cc_start: 0.9286 (m) cc_final: 0.8794 (t) REVERT: A 565 PHE cc_start: 0.8164 (p90) cc_final: 0.7939 (p90) REVERT: A 584 ILE cc_start: 0.8151 (mm) cc_final: 0.7625 (mm) REVERT: B 31 ARG cc_start: 0.8376 (tpp80) cc_final: 0.8128 (tpp80) REVERT: B 37 TYR cc_start: 0.7385 (m-80) cc_final: 0.6711 (m-80) REVERT: C 305 SER cc_start: 0.8942 (t) cc_final: 0.8613 (t) REVERT: C 376 THR cc_start: 0.8954 (t) cc_final: 0.8563 (p) REVERT: C 489 TYR cc_start: 0.7918 (m-10) cc_final: 0.7626 (m-10) REVERT: C 994 ASP cc_start: 0.8098 (t70) cc_final: 0.7878 (t70) REVERT: E 64 TRP cc_start: 0.6724 (m100) cc_final: 0.6500 (m100) REVERT: E 376 THR cc_start: 0.8949 (t) cc_final: 0.8566 (p) REVERT: E 414 GLN cc_start: 0.8220 (mm-40) cc_final: 0.7966 (mm-40) REVERT: E 441 LEU cc_start: 0.8816 (OUTLIER) cc_final: 0.8565 (tt) REVERT: E 467 ASP cc_start: 0.7559 (t0) cc_final: 0.7173 (t70) REVERT: E 574 ASP cc_start: 0.7273 (p0) cc_final: 0.6355 (t0) REVERT: F 39 GLN cc_start: 0.6927 (tt0) cc_final: 0.6664 (mt0) REVERT: F 46 GLU cc_start: 0.7845 (OUTLIER) cc_final: 0.7592 (tt0) REVERT: F 81 LEU cc_start: 0.8127 (tp) cc_final: 0.7333 (tp) outliers start: 51 outliers final: 39 residues processed: 514 average time/residue: 0.7382 time to fit residues: 589.4081 Evaluate side-chains 514 residues out of total 2898 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 472 time to evaluate : 3.032 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 104 TRP Chi-restraints excluded: chain A residue 192 PHE Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 334 ASN Chi-restraints excluded: chain A residue 441 LEU Chi-restraints excluded: chain A residue 465 GLU Chi-restraints excluded: chain A residue 514 SER Chi-restraints excluded: chain A residue 536 ASN Chi-restraints excluded: chain A residue 745 ASP Chi-restraints excluded: chain A residue 758 SER Chi-restraints excluded: chain A residue 875 SER Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 334 ASN Chi-restraints excluded: chain C residue 371 SER Chi-restraints excluded: chain C residue 441 LEU Chi-restraints excluded: chain C residue 494 SER Chi-restraints excluded: chain C residue 514 SER Chi-restraints excluded: chain C residue 536 ASN Chi-restraints excluded: chain C residue 574 ASP Chi-restraints excluded: chain C residue 658 ASN Chi-restraints excluded: chain C residue 738 CYS Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 758 SER Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain C residue 875 SER Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain E residue 30 ASN Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain E residue 207 HIS Chi-restraints excluded: chain E residue 284 THR Chi-restraints excluded: chain E residue 289 VAL Chi-restraints excluded: chain E residue 334 ASN Chi-restraints excluded: chain E residue 441 LEU Chi-restraints excluded: chain E residue 536 ASN Chi-restraints excluded: chain E residue 586 ASP Chi-restraints excluded: chain E residue 658 ASN Chi-restraints excluded: chain E residue 738 CYS Chi-restraints excluded: chain E residue 745 ASP Chi-restraints excluded: chain E residue 859 THR Chi-restraints excluded: chain F residue 46 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 310 optimal weight: 0.6980 chunk 36 optimal weight: 6.9990 chunk 183 optimal weight: 1.9990 chunk 235 optimal weight: 2.9990 chunk 182 optimal weight: 1.9990 chunk 271 optimal weight: 0.9990 chunk 179 optimal weight: 1.9990 chunk 320 optimal weight: 0.8980 chunk 200 optimal weight: 1.9990 chunk 195 optimal weight: 0.4980 chunk 148 optimal weight: 0.9980 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 804 GLN C 370 ASN C1142 GLN ** E 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 394 ASN E 474 GLN E 544 ASN E 580 GLN E1142 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8232 moved from start: 0.4355 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.070 27450 Z= 0.176 Angle : 0.508 8.393 37335 Z= 0.271 Chirality : 0.044 0.283 4392 Planarity : 0.003 0.053 4770 Dihedral : 4.998 52.552 4737 Min Nonbonded Distance : 1.875 Molprobity Statistics. All-atom Clashscore : 4.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.21 % Favored : 97.79 % Rotamer: Outliers : 1.76 % Allowed : 10.01 % Favored : 88.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.38 (0.14), residues: 3306 helix: 1.71 (0.21), residues: 663 sheet: 0.25 (0.17), residues: 783 loop : -0.23 (0.14), residues: 1860 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP C 64 HIS 0.004 0.001 HIS C 207 PHE 0.033 0.001 PHE E 32 TYR 0.024 0.001 TYR A 489 ARG 0.007 0.000 ARG C 319 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6612 Ramachandran restraints generated. 3306 Oldfield, 0 Emsley, 3306 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6612 Ramachandran restraints generated. 3306 Oldfield, 0 Emsley, 3306 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 541 residues out of total 2898 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 51 poor density : 490 time to evaluate : 3.141 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 220 PHE cc_start: 0.7296 (t80) cc_final: 0.6962 (t80) REVERT: A 278 LYS cc_start: 0.7879 (tttt) cc_final: 0.7659 (ttmm) REVERT: A 305 SER cc_start: 0.8937 (t) cc_final: 0.8623 (t) REVERT: A 376 THR cc_start: 0.8995 (t) cc_final: 0.8581 (p) REVERT: A 378 LYS cc_start: 0.8505 (ttmm) cc_final: 0.7839 (ttmm) REVERT: A 441 LEU cc_start: 0.8896 (OUTLIER) cc_final: 0.8448 (tt) REVERT: A 494 SER cc_start: 0.9243 (m) cc_final: 0.8785 (t) REVERT: A 565 PHE cc_start: 0.8215 (p90) cc_final: 0.8008 (p90) REVERT: A 574 ASP cc_start: 0.7139 (OUTLIER) cc_final: 0.6261 (t0) REVERT: A 584 ILE cc_start: 0.8144 (mm) cc_final: 0.7611 (mm) REVERT: B 29 PHE cc_start: 0.8988 (t80) cc_final: 0.8787 (t80) REVERT: B 37 TYR cc_start: 0.7363 (m-80) cc_final: 0.6674 (m-80) REVERT: C 305 SER cc_start: 0.8957 (t) cc_final: 0.8637 (t) REVERT: C 376 THR cc_start: 0.8934 (t) cc_final: 0.8558 (p) REVERT: C 994 ASP cc_start: 0.8046 (t70) cc_final: 0.7760 (t70) REVERT: E 48 LEU cc_start: 0.8797 (mp) cc_final: 0.8517 (mt) REVERT: E 64 TRP cc_start: 0.6712 (m100) cc_final: 0.6491 (m100) REVERT: E 376 THR cc_start: 0.8934 (t) cc_final: 0.8559 (p) REVERT: E 414 GLN cc_start: 0.8204 (mm-40) cc_final: 0.7949 (mm-40) REVERT: E 441 LEU cc_start: 0.8801 (OUTLIER) cc_final: 0.8554 (tt) REVERT: E 467 ASP cc_start: 0.7556 (t0) cc_final: 0.7160 (t70) REVERT: E 574 ASP cc_start: 0.7227 (p0) cc_final: 0.6391 (t0) REVERT: E 808 ASP cc_start: 0.7453 (OUTLIER) cc_final: 0.7115 (m-30) REVERT: F 39 GLN cc_start: 0.6893 (tt0) cc_final: 0.6595 (mt0) REVERT: F 46 GLU cc_start: 0.7869 (OUTLIER) cc_final: 0.7615 (tt0) REVERT: F 83 MET cc_start: 0.6402 (mpp) cc_final: 0.5815 (mpp) outliers start: 51 outliers final: 37 residues processed: 523 average time/residue: 0.7916 time to fit residues: 644.6301 Evaluate side-chains 514 residues out of total 2898 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 472 time to evaluate : 3.054 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 104 TRP Chi-restraints excluded: chain A residue 192 PHE Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 334 ASN Chi-restraints excluded: chain A residue 441 LEU Chi-restraints excluded: chain A residue 465 GLU Chi-restraints excluded: chain A residue 514 SER Chi-restraints excluded: chain A residue 536 ASN Chi-restraints excluded: chain A residue 574 ASP Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 758 SER Chi-restraints excluded: chain A residue 875 SER Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 334 ASN Chi-restraints excluded: chain C residue 371 SER Chi-restraints excluded: chain C residue 441 LEU Chi-restraints excluded: chain C residue 514 SER Chi-restraints excluded: chain C residue 536 ASN Chi-restraints excluded: chain C residue 574 ASP Chi-restraints excluded: chain C residue 586 ASP Chi-restraints excluded: chain C residue 738 CYS Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 758 SER Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain E residue 30 ASN Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain E residue 207 HIS Chi-restraints excluded: chain E residue 284 THR Chi-restraints excluded: chain E residue 289 VAL Chi-restraints excluded: chain E residue 334 ASN Chi-restraints excluded: chain E residue 441 LEU Chi-restraints excluded: chain E residue 532 ASN Chi-restraints excluded: chain E residue 536 ASN Chi-restraints excluded: chain E residue 586 ASP Chi-restraints excluded: chain E residue 658 ASN Chi-restraints excluded: chain E residue 738 CYS Chi-restraints excluded: chain E residue 754 LEU Chi-restraints excluded: chain E residue 808 ASP Chi-restraints excluded: chain E residue 859 THR Chi-restraints excluded: chain F residue 46 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 198 optimal weight: 1.9990 chunk 128 optimal weight: 5.9990 chunk 191 optimal weight: 1.9990 chunk 96 optimal weight: 0.9980 chunk 63 optimal weight: 1.9990 chunk 62 optimal weight: 0.6980 chunk 204 optimal weight: 0.5980 chunk 218 optimal weight: 10.0000 chunk 158 optimal weight: 1.9990 chunk 29 optimal weight: 0.8980 chunk 252 optimal weight: 3.9990 overall best weight: 1.0382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1071 GLN C 762 GLN C1142 GLN E 394 ASN E 474 GLN E 544 ASN E 580 GLN E 762 GLN E1142 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8240 moved from start: 0.4518 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 27450 Z= 0.198 Angle : 0.500 7.030 37335 Z= 0.268 Chirality : 0.043 0.207 4392 Planarity : 0.003 0.060 4770 Dihedral : 4.887 55.984 4737 Min Nonbonded Distance : 1.890 Molprobity Statistics. All-atom Clashscore : 4.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.33 % Favored : 97.67 % Rotamer: Outliers : 1.69 % Allowed : 10.21 % Favored : 88.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.40 (0.14), residues: 3306 helix: 1.82 (0.21), residues: 666 sheet: 0.22 (0.17), residues: 813 loop : -0.24 (0.14), residues: 1827 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP C 64 HIS 0.004 0.001 HIS C 207 PHE 0.020 0.001 PHE C 855 TYR 0.020 0.001 TYR C 489 ARG 0.007 0.000 ARG C 319 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6612 Ramachandran restraints generated. 3306 Oldfield, 0 Emsley, 3306 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6612 Ramachandran restraints generated. 3306 Oldfield, 0 Emsley, 3306 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 538 residues out of total 2898 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 489 time to evaluate : 3.088 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 220 PHE cc_start: 0.7348 (t80) cc_final: 0.7025 (t80) REVERT: A 278 LYS cc_start: 0.7865 (tttt) cc_final: 0.7642 (ttmm) REVERT: A 357 ARG cc_start: 0.7784 (mtp-110) cc_final: 0.7560 (mtp-110) REVERT: A 376 THR cc_start: 0.8998 (t) cc_final: 0.8627 (p) REVERT: A 378 LYS cc_start: 0.8507 (ttmm) cc_final: 0.7849 (ttmm) REVERT: A 441 LEU cc_start: 0.8912 (OUTLIER) cc_final: 0.8482 (tt) REVERT: A 494 SER cc_start: 0.9246 (m) cc_final: 0.8769 (t) REVERT: A 574 ASP cc_start: 0.7113 (OUTLIER) cc_final: 0.6322 (t0) REVERT: A 584 ILE cc_start: 0.8143 (mm) cc_final: 0.7624 (mm) REVERT: B 29 PHE cc_start: 0.8998 (t80) cc_final: 0.8791 (t80) REVERT: B 37 TYR cc_start: 0.7350 (m-80) cc_final: 0.6670 (m-80) REVERT: C 64 TRP cc_start: 0.6908 (m100) cc_final: 0.6602 (m100) REVERT: C 376 THR cc_start: 0.8934 (t) cc_final: 0.8560 (p) REVERT: C 574 ASP cc_start: 0.7132 (OUTLIER) cc_final: 0.6407 (t0) REVERT: C 994 ASP cc_start: 0.8038 (t70) cc_final: 0.7825 (t70) REVERT: D 29 PHE cc_start: 0.8901 (t80) cc_final: 0.8079 (t80) REVERT: D 72 ARG cc_start: 0.7913 (ptm160) cc_final: 0.6763 (ptm160) REVERT: E 48 LEU cc_start: 0.8809 (mp) cc_final: 0.8521 (mt) REVERT: E 64 TRP cc_start: 0.6670 (m100) cc_final: 0.6467 (m100) REVERT: E 220 PHE cc_start: 0.7225 (t80) cc_final: 0.6994 (t80) REVERT: E 376 THR cc_start: 0.8940 (t) cc_final: 0.8567 (p) REVERT: E 414 GLN cc_start: 0.8238 (mm-40) cc_final: 0.7963 (mm-40) REVERT: E 441 LEU cc_start: 0.8815 (OUTLIER) cc_final: 0.8577 (tt) REVERT: E 467 ASP cc_start: 0.7549 (t0) cc_final: 0.7157 (t70) REVERT: E 574 ASP cc_start: 0.7252 (p0) cc_final: 0.6492 (t0) REVERT: E 808 ASP cc_start: 0.7461 (OUTLIER) cc_final: 0.7126 (m-30) REVERT: F 37 TYR cc_start: 0.7081 (m-80) cc_final: 0.6358 (m-80) REVERT: F 39 GLN cc_start: 0.6840 (tt0) cc_final: 0.6514 (mt0) REVERT: F 46 GLU cc_start: 0.7861 (OUTLIER) cc_final: 0.7603 (tt0) REVERT: F 83 MET cc_start: 0.6438 (mpp) cc_final: 0.5860 (mpp) outliers start: 49 outliers final: 39 residues processed: 517 average time/residue: 0.7486 time to fit residues: 601.2023 Evaluate side-chains 525 residues out of total 2898 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 480 time to evaluate : 3.029 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 104 TRP Chi-restraints excluded: chain A residue 192 PHE Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 334 ASN Chi-restraints excluded: chain A residue 441 LEU Chi-restraints excluded: chain A residue 443 SER Chi-restraints excluded: chain A residue 465 GLU Chi-restraints excluded: chain A residue 536 ASN Chi-restraints excluded: chain A residue 574 ASP Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 745 ASP Chi-restraints excluded: chain A residue 758 SER Chi-restraints excluded: chain A residue 875 SER Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 104 TRP Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 334 ASN Chi-restraints excluded: chain C residue 371 SER Chi-restraints excluded: chain C residue 441 LEU Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 494 SER Chi-restraints excluded: chain C residue 514 SER Chi-restraints excluded: chain C residue 536 ASN Chi-restraints excluded: chain C residue 574 ASP Chi-restraints excluded: chain C residue 738 CYS Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 758 SER Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain E residue 207 HIS Chi-restraints excluded: chain E residue 284 THR Chi-restraints excluded: chain E residue 289 VAL Chi-restraints excluded: chain E residue 334 ASN Chi-restraints excluded: chain E residue 441 LEU Chi-restraints excluded: chain E residue 465 GLU Chi-restraints excluded: chain E residue 532 ASN Chi-restraints excluded: chain E residue 536 ASN Chi-restraints excluded: chain E residue 586 ASP Chi-restraints excluded: chain E residue 738 CYS Chi-restraints excluded: chain E residue 754 LEU Chi-restraints excluded: chain E residue 808 ASP Chi-restraints excluded: chain E residue 859 THR Chi-restraints excluded: chain F residue 46 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 291 optimal weight: 0.8980 chunk 307 optimal weight: 1.9990 chunk 280 optimal weight: 2.9990 chunk 299 optimal weight: 1.9990 chunk 180 optimal weight: 0.0970 chunk 130 optimal weight: 5.9990 chunk 234 optimal weight: 7.9990 chunk 91 optimal weight: 1.9990 chunk 270 optimal weight: 1.9990 chunk 282 optimal weight: 0.0970 chunk 298 optimal weight: 0.9980 overall best weight: 0.8178 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 580 GLN A 762 GLN C1142 GLN E 314 GLN E 394 ASN E 474 GLN E 544 ASN E 580 GLN E 613 GLN E1142 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8232 moved from start: 0.4651 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 27450 Z= 0.173 Angle : 0.494 7.177 37335 Z= 0.263 Chirality : 0.043 0.204 4392 Planarity : 0.004 0.070 4770 Dihedral : 4.779 57.255 4737 Min Nonbonded Distance : 1.875 Molprobity Statistics. All-atom Clashscore : 4.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.09 % Favored : 97.91 % Rotamer: Outliers : 1.48 % Allowed : 10.63 % Favored : 87.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.42 (0.14), residues: 3306 helix: 1.92 (0.21), residues: 666 sheet: 0.15 (0.17), residues: 873 loop : -0.23 (0.14), residues: 1767 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP D 36 HIS 0.003 0.001 HIS E 207 PHE 0.016 0.001 PHE C 855 TYR 0.015 0.001 TYR A 489 ARG 0.009 0.001 ARG E 319 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6612 Ramachandran restraints generated. 3306 Oldfield, 0 Emsley, 3306 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6612 Ramachandran restraints generated. 3306 Oldfield, 0 Emsley, 3306 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 543 residues out of total 2898 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 500 time to evaluate : 3.093 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 34 ARG cc_start: 0.7413 (mmt-90) cc_final: 0.7211 (mmt-90) REVERT: A 220 PHE cc_start: 0.7340 (t80) cc_final: 0.7093 (t80) REVERT: A 278 LYS cc_start: 0.7843 (tttt) cc_final: 0.7618 (ttmm) REVERT: A 357 ARG cc_start: 0.7758 (mtp-110) cc_final: 0.7538 (mtp-110) REVERT: A 376 THR cc_start: 0.8989 (t) cc_final: 0.8631 (p) REVERT: A 378 LYS cc_start: 0.8513 (ttmm) cc_final: 0.7853 (ttmm) REVERT: A 441 LEU cc_start: 0.8912 (OUTLIER) cc_final: 0.8482 (tt) REVERT: A 494 SER cc_start: 0.9239 (m) cc_final: 0.8765 (t) REVERT: A 574 ASP cc_start: 0.7072 (OUTLIER) cc_final: 0.6357 (t0) REVERT: A 584 ILE cc_start: 0.8117 (mm) cc_final: 0.7581 (mm) REVERT: B 37 TYR cc_start: 0.7260 (m-80) cc_final: 0.6610 (m-80) REVERT: C 64 TRP cc_start: 0.6875 (m100) cc_final: 0.6597 (m100) REVERT: C 376 THR cc_start: 0.8927 (t) cc_final: 0.8561 (p) REVERT: C 414 GLN cc_start: 0.8232 (mm-40) cc_final: 0.7963 (mm-40) REVERT: C 574 ASP cc_start: 0.7121 (p0) cc_final: 0.6415 (t0) REVERT: C 994 ASP cc_start: 0.8002 (t70) cc_final: 0.7716 (t70) REVERT: D 29 PHE cc_start: 0.8893 (t80) cc_final: 0.8098 (t80) REVERT: D 72 ARG cc_start: 0.7932 (ptm160) cc_final: 0.6739 (ptm160) REVERT: E 48 LEU cc_start: 0.8805 (mp) cc_final: 0.8534 (mt) REVERT: E 92 PHE cc_start: 0.7935 (t80) cc_final: 0.7601 (t80) REVERT: E 220 PHE cc_start: 0.7260 (t80) cc_final: 0.6976 (t80) REVERT: E 376 THR cc_start: 0.8944 (t) cc_final: 0.8582 (p) REVERT: E 414 GLN cc_start: 0.8234 (mm-40) cc_final: 0.7963 (mm-40) REVERT: E 441 LEU cc_start: 0.8814 (OUTLIER) cc_final: 0.8588 (tt) REVERT: E 467 ASP cc_start: 0.7547 (t0) cc_final: 0.7155 (t70) REVERT: E 574 ASP cc_start: 0.7180 (p0) cc_final: 0.6469 (t0) REVERT: E 808 ASP cc_start: 0.7427 (OUTLIER) cc_final: 0.7092 (m-30) REVERT: F 37 TYR cc_start: 0.7078 (m-80) cc_final: 0.6352 (m-80) REVERT: F 39 GLN cc_start: 0.6859 (tt0) cc_final: 0.6516 (mt0) REVERT: F 83 MET cc_start: 0.6437 (mpp) cc_final: 0.5529 (mpp) outliers start: 43 outliers final: 37 residues processed: 524 average time/residue: 0.7485 time to fit residues: 606.7214 Evaluate side-chains 520 residues out of total 2898 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 479 time to evaluate : 3.045 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 104 TRP Chi-restraints excluded: chain A residue 117 LEU Chi-restraints excluded: chain A residue 192 PHE Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 334 ASN Chi-restraints excluded: chain A residue 441 LEU Chi-restraints excluded: chain A residue 465 GLU Chi-restraints excluded: chain A residue 536 ASN Chi-restraints excluded: chain A residue 574 ASP Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 745 ASP Chi-restraints excluded: chain A residue 758 SER Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 104 TRP Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 334 ASN Chi-restraints excluded: chain C residue 371 SER Chi-restraints excluded: chain C residue 441 LEU Chi-restraints excluded: chain C residue 494 SER Chi-restraints excluded: chain C residue 514 SER Chi-restraints excluded: chain C residue 536 ASN Chi-restraints excluded: chain C residue 586 ASP Chi-restraints excluded: chain C residue 738 CYS Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 758 SER Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain E residue 207 HIS Chi-restraints excluded: chain E residue 284 THR Chi-restraints excluded: chain E residue 289 VAL Chi-restraints excluded: chain E residue 334 ASN Chi-restraints excluded: chain E residue 441 LEU Chi-restraints excluded: chain E residue 532 ASN Chi-restraints excluded: chain E residue 536 ASN Chi-restraints excluded: chain E residue 586 ASP Chi-restraints excluded: chain E residue 658 ASN Chi-restraints excluded: chain E residue 738 CYS Chi-restraints excluded: chain E residue 754 LEU Chi-restraints excluded: chain E residue 808 ASP Chi-restraints excluded: chain E residue 859 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 196 optimal weight: 1.9990 chunk 316 optimal weight: 0.8980 chunk 193 optimal weight: 1.9990 chunk 150 optimal weight: 3.9990 chunk 219 optimal weight: 4.9990 chunk 331 optimal weight: 3.9990 chunk 305 optimal weight: 2.9990 chunk 264 optimal weight: 3.9990 chunk 27 optimal weight: 1.9990 chunk 204 optimal weight: 0.0870 chunk 161 optimal weight: 0.6980 overall best weight: 1.1362 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 580 GLN C1071 GLN C1142 GLN E 314 GLN E 394 ASN E 544 ASN E 613 GLN E1142 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8246 moved from start: 0.4751 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 27450 Z= 0.207 Angle : 0.496 6.268 37335 Z= 0.266 Chirality : 0.043 0.201 4392 Planarity : 0.004 0.069 4770 Dihedral : 4.756 59.836 4737 Min Nonbonded Distance : 1.871 Molprobity Statistics. All-atom Clashscore : 4.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.42 % Favored : 97.58 % Rotamer: Outliers : 1.59 % Allowed : 10.70 % Favored : 87.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.45 (0.14), residues: 3306 helix: 1.95 (0.21), residues: 666 sheet: 0.17 (0.17), residues: 873 loop : -0.21 (0.14), residues: 1767 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP A 64 HIS 0.003 0.001 HIS E1058 PHE 0.015 0.001 PHE A 92 TYR 0.012 0.001 TYR E 505 ARG 0.015 0.001 ARG E 319 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6612 Ramachandran restraints generated. 3306 Oldfield, 0 Emsley, 3306 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6612 Ramachandran restraints generated. 3306 Oldfield, 0 Emsley, 3306 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 536 residues out of total 2898 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 490 time to evaluate : 3.160 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 34 ARG cc_start: 0.7507 (mmt-90) cc_final: 0.7301 (mmt-90) REVERT: A 220 PHE cc_start: 0.7341 (t80) cc_final: 0.7105 (t80) REVERT: A 278 LYS cc_start: 0.7842 (tttt) cc_final: 0.7624 (ttmm) REVERT: A 357 ARG cc_start: 0.7777 (mtp-110) cc_final: 0.7566 (mtp-110) REVERT: A 376 THR cc_start: 0.9008 (t) cc_final: 0.8650 (p) REVERT: A 378 LYS cc_start: 0.8518 (ttmm) cc_final: 0.7857 (ttmm) REVERT: A 441 LEU cc_start: 0.8928 (OUTLIER) cc_final: 0.8500 (tt) REVERT: A 494 SER cc_start: 0.9310 (m) cc_final: 0.8837 (t) REVERT: A 574 ASP cc_start: 0.7011 (OUTLIER) cc_final: 0.6391 (t0) REVERT: A 584 ILE cc_start: 0.8092 (mm) cc_final: 0.7556 (mm) REVERT: B 36 TRP cc_start: 0.7491 (m100) cc_final: 0.6528 (m100) REVERT: B 37 TYR cc_start: 0.7268 (m-80) cc_final: 0.6632 (m-80) REVERT: C 64 TRP cc_start: 0.6859 (m100) cc_final: 0.6574 (m100) REVERT: C 376 THR cc_start: 0.8929 (t) cc_final: 0.8564 (p) REVERT: C 414 GLN cc_start: 0.8264 (mm-40) cc_final: 0.7979 (mm-40) REVERT: C 574 ASP cc_start: 0.7096 (p0) cc_final: 0.6479 (t0) REVERT: C 994 ASP cc_start: 0.8036 (t70) cc_final: 0.7750 (t70) REVERT: D 29 PHE cc_start: 0.8914 (t80) cc_final: 0.8198 (t80) REVERT: D 72 ARG cc_start: 0.7952 (ptm160) cc_final: 0.6708 (ptm160) REVERT: E 92 PHE cc_start: 0.7991 (t80) cc_final: 0.7647 (t80) REVERT: E 206 LYS cc_start: 0.8756 (tptt) cc_final: 0.8403 (mmtm) REVERT: E 220 PHE cc_start: 0.7269 (t80) cc_final: 0.6919 (t80) REVERT: E 376 THR cc_start: 0.8954 (t) cc_final: 0.8598 (p) REVERT: E 396 TYR cc_start: 0.7743 (m-80) cc_final: 0.7514 (m-80) REVERT: E 414 GLN cc_start: 0.8247 (mm-40) cc_final: 0.7968 (mm-40) REVERT: E 441 LEU cc_start: 0.8824 (OUTLIER) cc_final: 0.8598 (tt) REVERT: E 467 ASP cc_start: 0.7584 (t0) cc_final: 0.7212 (t70) REVERT: E 574 ASP cc_start: 0.7152 (p0) cc_final: 0.6544 (t0) REVERT: E 808 ASP cc_start: 0.7439 (OUTLIER) cc_final: 0.7104 (m-30) REVERT: F 37 TYR cc_start: 0.7070 (m-80) cc_final: 0.6347 (m-80) REVERT: F 39 GLN cc_start: 0.6861 (tt0) cc_final: 0.6516 (mt0) REVERT: F 83 MET cc_start: 0.6507 (mpp) cc_final: 0.5597 (mpp) outliers start: 46 outliers final: 37 residues processed: 517 average time/residue: 0.7600 time to fit residues: 609.7389 Evaluate side-chains 518 residues out of total 2898 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 477 time to evaluate : 3.060 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 104 TRP Chi-restraints excluded: chain A residue 117 LEU Chi-restraints excluded: chain A residue 192 PHE Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 334 ASN Chi-restraints excluded: chain A residue 441 LEU Chi-restraints excluded: chain A residue 443 SER Chi-restraints excluded: chain A residue 465 GLU Chi-restraints excluded: chain A residue 514 SER Chi-restraints excluded: chain A residue 536 ASN Chi-restraints excluded: chain A residue 574 ASP Chi-restraints excluded: chain A residue 738 CYS Chi-restraints excluded: chain A residue 745 ASP Chi-restraints excluded: chain A residue 758 SER Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 104 TRP Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 334 ASN Chi-restraints excluded: chain C residue 371 SER Chi-restraints excluded: chain C residue 441 LEU Chi-restraints excluded: chain C residue 494 SER Chi-restraints excluded: chain C residue 514 SER Chi-restraints excluded: chain C residue 536 ASN Chi-restraints excluded: chain C residue 586 ASP Chi-restraints excluded: chain C residue 738 CYS Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 758 SER Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain E residue 207 HIS Chi-restraints excluded: chain E residue 284 THR Chi-restraints excluded: chain E residue 289 VAL Chi-restraints excluded: chain E residue 334 ASN Chi-restraints excluded: chain E residue 441 LEU Chi-restraints excluded: chain E residue 536 ASN Chi-restraints excluded: chain E residue 586 ASP Chi-restraints excluded: chain E residue 658 ASN Chi-restraints excluded: chain E residue 738 CYS Chi-restraints excluded: chain E residue 754 LEU Chi-restraints excluded: chain E residue 808 ASP Chi-restraints excluded: chain E residue 859 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 209 optimal weight: 1.9990 chunk 281 optimal weight: 0.4980 chunk 80 optimal weight: 1.9990 chunk 243 optimal weight: 3.9990 chunk 39 optimal weight: 10.0000 chunk 73 optimal weight: 1.9990 chunk 264 optimal weight: 3.9990 chunk 110 optimal weight: 8.9990 chunk 271 optimal weight: 3.9990 chunk 33 optimal weight: 0.8980 chunk 48 optimal weight: 3.9990 overall best weight: 1.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 580 GLN C1142 GLN E 314 GLN E 394 ASN E1071 GLN E1142 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4088 r_free = 0.4088 target = 0.167698 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3372 r_free = 0.3372 target = 0.108529 restraints weight = 104851.028| |-----------------------------------------------------------------------------| r_work (start): 0.3286 rms_B_bonded: 2.59 r_work: 0.3166 rms_B_bonded: 2.46 restraints_weight: 0.5000 r_work: 0.3035 rms_B_bonded: 4.09 restraints_weight: 0.2500 r_work (final): 0.3035 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8453 moved from start: 0.4872 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 27450 Z= 0.243 Angle : 0.504 6.357 37335 Z= 0.271 Chirality : 0.044 0.205 4392 Planarity : 0.004 0.062 4770 Dihedral : 4.818 57.778 4737 Min Nonbonded Distance : 1.863 Molprobity Statistics. All-atom Clashscore : 5.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 1.41 % Allowed : 11.18 % Favored : 87.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.44 (0.14), residues: 3306 helix: 1.93 (0.21), residues: 666 sheet: 0.28 (0.16), residues: 915 loop : -0.30 (0.14), residues: 1725 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP E 64 HIS 0.004 0.001 HIS E1058 PHE 0.014 0.001 PHE A 92 TYR 0.012 0.001 TYR E 505 ARG 0.011 0.001 ARG E 319 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 12981.04 seconds wall clock time: 224 minutes 43.98 seconds (13483.98 seconds total)