Starting phenix.real_space_refine on Thu Feb 15 12:43:16 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lab_23248/02_2024/7lab_23248_trim.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lab_23248/02_2024/7lab_23248.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.97 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lab_23248/02_2024/7lab_23248.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lab_23248/02_2024/7lab_23248.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lab_23248/02_2024/7lab_23248_trim.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lab_23248/02_2024/7lab_23248_trim.pdb" } resolution = 2.97 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.001 sd= 0.063 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 138 5.16 5 C 21112 2.51 5 N 5435 2.21 5 O 6610 1.98 5 H 31607 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "X ARG 18": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "X ARG 24": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "X ARG 45": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "X PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "X PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "X ARG 77": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "X PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "X TYR 87": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "X TYR 91": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "X ARG 108": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "X PHE 118": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "X ASP 122": "OD1" <-> "OD2" Residue "X PHE 139": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "X TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "X ARG 142": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "X ASP 167": "OD1" <-> "OD2" Residue "X TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "X TYR 192": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "Y GLU 1": "OE1" <-> "OE2" Residue "Y TYR 27": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "Y GLU 46": "OE1" <-> "OE2" Residue "Y ASP 52": "OD1" <-> "OD2" Residue "Y GLU 53": "OE1" <-> "OE2" Residue "Y TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "Y GLU 61": "OE1" <-> "OE2" Residue "Y ASP 76": "OD1" <-> "OD2" Residue "Y TYR 79": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "Y GLU 81": "OE1" <-> "OE2" Residue "Y GLU 85": "OE1" <-> "OE2" Residue "Y ARG 100": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "Y TYR 102": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "Y PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "Y GLU 212": "OE1" <-> "OE2" Residue "S ARG 18": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "S ARG 24": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "S ARG 45": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "S PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "S ARG 77": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "S TYR 87": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "S PHE 98": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "S ARG 108": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "S ASP 122": "OD1" <-> "OD2" Residue "S PHE 139": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "S ARG 142": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "S GLU 161": "OE1" <-> "OE2" Residue "S ASP 167": "OD1" <-> "OD2" Residue "S TYR 192": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "S GLU 195": "OE1" <-> "OE2" Residue "T TYR 27": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "T GLU 56": "OE1" <-> "OE2" Residue "T TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "T GLU 61": "OE1" <-> "OE2" Residue "T ASP 76": "OD1" <-> "OD2" Residue "T TYR 79": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "T GLU 81": "OE1" <-> "OE2" Residue "T TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "T TYR 91": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "T ARG 100": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "T TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "T ASP 101": "OD1" <-> "OD2" Residue "T TYR 102": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "T PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "T TYR 194": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "T GLU 212": "OE1" <-> "OE2" Residue "A TYR 28": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 43": "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 192": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ARG 214": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "A TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 351": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 365": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 400": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 449": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 505": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 543": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 562": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 565": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ASP 574": "OD1" <-> "OD2" Residue "A GLU 583": "OE1" <-> "OE2" Residue "A GLU 702": "OE1" <-> "OE2" Residue "A TYR 707": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A GLU 773": "OE1" <-> "OE2" Residue "A GLU 988": "OE1" <-> "OE2" Residue "A ASP 1146": "OD1" <-> "OD2" Residue "B PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 86": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 91": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B GLU 169": "OE1" <-> "OE2" Residue "B TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B GLU 191": "OE1" <-> "OE2" Residue "B GLU 224": "OE1" <-> "OE2" Residue "B PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 279": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 342": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 392": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 400": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 449": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 453": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B GLU 465": "OE1" <-> "OE2" Residue "B GLU 516": "OE1" <-> "OE2" Residue "B PHE 543": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B ASP 568": "OD1" <-> "OD2" Residue "B GLU 583": "OE1" <-> "OE2" Residue "B GLU 661": "OE1" <-> "OE2" Residue "B ASP 663": "OD1" <-> "OD2" Residue "B GLU 773": "OE1" <-> "OE2" Residue "B GLU 1111": "OE1" <-> "OE2" Residue "C TYR 28": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C GLU 132": "OE1" <-> "OE2" Residue "C PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C GLU 169": "OE1" <-> "OE2" Residue "C TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 380": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 400": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C ASP 428": "OD1" <-> "OD2" Residue "C GLU 516": "OE1" <-> "OE2" Residue "C PHE 543": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C GLU 583": "OE1" <-> "OE2" Residue "C GLU 661": "OE1" <-> "OE2" Residue "C PHE 823": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 898": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C GLU 1111": "OE1" <-> "OE2" Residue "H GLU 1": "OE1" <-> "OE2" Residue "H TYR 33": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H GLU 46": "OE1" <-> "OE2" Residue "H GLU 56": "OE1" <-> "OE2" Residue "H TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H GLU 61": "OE1" <-> "OE2" Residue "H ASP 76": "OD1" <-> "OD2" Residue "H TYR 79": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H GLU 81": "OE1" <-> "OE2" Residue "H GLU 85": "OE1" <-> "OE2" Residue "H TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H ARG 100": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "H TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H TYR 102": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H GLU 212": "OE1" <-> "OE2" Residue "L ARG 18": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "L ARG 24": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "L ARG 45": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "L PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "L ASP 70": "OD1" <-> "OD2" Residue "L ARG 77": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "L TYR 87": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "L ARG 108": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "L PHE 116": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "L PHE 139": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "L ARG 142": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "L GLU 161": "OE1" <-> "OE2" Residue "L ASP 167": "OD1" <-> "OD2" Time to flip residues: 0.09s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 64902 Number of models: 1 Model: "" Number of chains: 26 Chain: "X" Number of atoms: 3002 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 3002 Classifications: {'peptide': 199} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'CIS': 1, 'PCIS': 2, 'PTRANS': 9, 'TRANS': 186} Chain: "Y" Number of atoms: 3323 Number of conformers: 1 Conformer: "" Number of residues, atoms: 227, 3323 Classifications: {'peptide': 227} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PCIS': 2, 'PTRANS': 10, 'TRANS': 214} Chain: "S" Number of atoms: 3002 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 3002 Classifications: {'peptide': 199} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'CIS': 1, 'PCIS': 2, 'PTRANS': 9, 'TRANS': 186} Chain: "T" Number of atoms: 3323 Number of conformers: 1 Conformer: "" Number of residues, atoms: 227, 3323 Classifications: {'peptide': 227} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PCIS': 2, 'PTRANS': 10, 'TRANS': 214} Chain: "A" Number of atoms: 15033 Number of conformers: 1 Conformer: "" Number of residues, atoms: 972, 15033 Classifications: {'peptide': 972} Modifications used: {'NH3': 1} Link IDs: {'PTRANS': 48, 'TRANS': 923} Chain breaks: 11 Chain: "B" Number of atoms: 15035 Number of conformers: 1 Conformer: "" Number of residues, atoms: 972, 15035 Classifications: {'peptide': 972} Modifications used: {'NH3': 1} Link IDs: {'PTRANS': 48, 'TRANS': 923} Chain breaks: 11 Chain: "C" Number of atoms: 15032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 972, 15032 Classifications: {'peptide': 972} Modifications used: {'NH3': 1} Link IDs: {'PTRANS': 48, 'TRANS': 923} Chain breaks: 11 Chain: "H" Number of atoms: 3324 Number of conformers: 1 Conformer: "" Number of residues, atoms: 227, 3324 Classifications: {'peptide': 227} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PCIS': 2, 'PTRANS': 10, 'TRANS': 214} Chain: "L" Number of atoms: 3002 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 3002 Classifications: {'peptide': 199} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'CIS': 1, 'PCIS': 2, 'PTRANS': 9, 'TRANS': 186} Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "E" 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: "F" 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: "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: "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: "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: "U" 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: 154 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 154 Unusual residues: {'NAG': 11} Classifications: {'undetermined': 11} Link IDs: {None: 10} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 11 Chain: "B" Number of atoms: 126 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 126 Unusual residues: {'NAG': 9} Classifications: {'undetermined': 9} Link IDs: {None: 8} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 27 Unresolved non-hydrogen chiralities: 9 Chain: "C" Number of atoms: 154 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 154 Unusual residues: {'NAG': 11} Classifications: {'undetermined': 11} Link IDs: {None: 10} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 11 Time building chain proxies: 21.75, per 1000 atoms: 0.34 Number of scatterers: 64902 At special positions: 0 Unit cell: (201.02, 210.542, 172.454, 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 138 16.00 O 6610 8.00 N 5435 7.00 C 21112 6.00 H 31607 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=48, symmetry=0 Simple disulfide: pdb=" SG CYS X 23 " - pdb=" SG CYS X 88 " distance=2.04 Simple disulfide: pdb=" SG CYS X 134 " - pdb=" SG CYS X 194 " distance=2.04 Simple disulfide: pdb=" SG CYS Y 22 " - pdb=" SG CYS Y 92 " distance=2.02 Simple disulfide: pdb=" SG CYS Y 140 " - pdb=" SG CYS Y 196 " distance=2.03 Simple disulfide: pdb=" SG CYS S 23 " - pdb=" SG CYS S 88 " distance=2.03 Simple disulfide: pdb=" SG CYS S 134 " - pdb=" SG CYS S 194 " distance=2.04 Simple disulfide: pdb=" SG CYS T 22 " - pdb=" SG CYS T 92 " distance=2.03 Simple disulfide: pdb=" SG CYS T 140 " - pdb=" SG CYS T 196 " distance=2.03 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 166 " distance=2.03 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.00 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.02 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=2.03 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.01 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.03 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.03 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.02 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.03 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.01 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.00 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.04 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.00 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.04 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.04 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.02 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.01 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.02 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.03 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.00 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.04 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=1.99 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.03 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 166 " distance=2.02 Simple disulfide: pdb=" SG CYS C 291 " - pdb=" SG CYS C 301 " distance=2.00 Simple disulfide: pdb=" SG CYS C 336 " - pdb=" SG CYS C 361 " distance=2.03 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.03 Simple disulfide: pdb=" SG CYS C 391 " - pdb=" SG CYS C 525 " distance=2.02 Simple disulfide: pdb=" SG CYS C 538 " - pdb=" SG CYS C 590 " distance=2.01 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=2.00 Simple disulfide: pdb=" SG CYS C 743 " - pdb=" SG CYS C 749 " distance=2.03 Simple disulfide: pdb=" SG CYS C1032 " - pdb=" SG CYS C1043 " distance=2.00 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.02 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 92 " distance=2.02 Simple disulfide: pdb=" SG CYS H 140 " - pdb=" SG CYS H 196 " distance=2.02 Simple disulfide: pdb=" SG CYS L 23 " - pdb=" SG CYS L 88 " distance=2.03 Simple disulfide: pdb=" SG CYS L 134 " - pdb=" SG CYS L 194 " distance=2.04 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 Atom "HETATM64312 O5 NAG N 1 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG D 1 " - " NAG D 2 " " NAG E 1 " - " NAG E 2 " " NAG F 1 " - " NAG F 2 " " NAG G 1 " - " NAG G 2 " " NAG I 1 " - " NAG I 2 " " NAG J 1 " - " NAG J 2 " " NAG K 1 " - " NAG K 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 U 1 " - " NAG U 2 " NAG-ASN " NAG A1301 " - " ASN A 61 " " NAG A1302 " - " ASN A 122 " " NAG A1303 " - " ASN A 282 " " NAG A1304 " - " ASN A 331 " " NAG A1305 " - " ASN A 343 " " NAG A1306 " - " ASN A 603 " " NAG A1307 " - " ASN A 616 " " NAG A1308 " - " ASN A 657 " " NAG A1309 " - " ASN A 709 " " NAG A1310 " - " ASN A1074 " " NAG A1311 " - " ASN A 165 " " NAG B1201 " - " ASN B 282 " " NAG B1202 " - " ASN B 331 " " NAG B1203 " - " ASN B 343 " " NAG B1204 " - " ASN B 603 " " NAG B1205 " - " ASN B 616 " " NAG B1206 " - " ASN B 657 " " NAG B1207 " - " ASN B 709 " " NAG B1208 " - " ASN B1074 " " NAG B1209 " - " ASN B 61 " " NAG C1301 " - " ASN C 61 " " NAG C1302 " - " ASN C 122 " " NAG C1303 " - " ASN C 282 " " NAG C1304 " - " ASN C 331 " " NAG C1305 " - " ASN C 343 " " NAG C1306 " - " ASN C 603 " " NAG C1307 " - " ASN C 616 " " NAG C1308 " - " ASN C 657 " " NAG C1309 " - " ASN C 709 " " NAG C1310 " - " ASN C1074 " " NAG C1311 " - " ASN C 165 " " NAG D 1 " - " ASN A1134 " " NAG E 1 " - " ASN B1098 " " NAG F 1 " - " ASN B 234 " " NAG G 1 " - " ASN B1134 " " NAG I 1 " - " ASN B 717 " " NAG J 1 " - " ASN B 801 " " NAG K 1 " - " ASN C 717 " " NAG M 1 " - " ASN C 801 " " NAG N 1 " - " ASN C1134 " " NAG O 1 " - " ASN A 234 " " NAG P 1 " - " ASN A 717 " " NAG Q 1 " - " ASN A 801 " Time building additional restraints: 44.87 Conformation dependent library (CDL) restraints added in 6.3 seconds 8216 Ramachandran restraints generated. 4108 Oldfield, 0 Emsley, 4108 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7824 Finding SS restraints... Secondary structure from input PDB file: 90 helices and 80 sheets defined 21.4% alpha, 35.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.59 Creating SS restraints... Processing helix chain 'X' and resid 79 through 83 Processing helix chain 'X' and resid 121 through 127 Processing helix chain 'X' and resid 183 through 189 Processing helix chain 'Y' and resid 28 through 32 Processing helix chain 'Y' and resid 83 through 87 Processing helix chain 'Y' and resid 132 through 137 Processing helix chain 'S' and resid 79 through 83 Processing helix chain 'S' and resid 121 through 127 Processing helix chain 'S' and resid 183 through 189 Processing helix chain 'T' and resid 28 through 32 removed outlier: 3.852A pdb=" N TYR T 32 " --> pdb=" O PHE T 29 " (cutoff:3.500A) Processing helix chain 'T' and resid 83 through 87 Processing helix chain 'T' and resid 132 through 137 Processing helix chain 'T' and resid 156 through 158 No H-bonds generated for 'chain 'T' and resid 156 through 158' Processing helix chain 'A' and resid 294 through 303 Processing helix chain 'A' and resid 337 through 342 Processing helix chain 'A' and resid 351 through 353 No H-bonds generated for 'chain 'A' and resid 351 through 353' 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: 4.029A 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 438 through 443 Processing helix chain 'A' and resid 737 through 743 Processing helix chain 'A' and resid 746 through 756 removed outlier: 3.957A pdb=" N GLN A 755 " --> pdb=" O ASN A 751 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N TYR A 756 " --> pdb=" O LEU A 752 " (cutoff:3.500A) Processing helix chain 'A' and resid 758 through 783 removed outlier: 3.798A pdb=" N ASP A 775 " --> pdb=" O ALA A 771 " (cutoff:3.500A) Processing helix chain 'A' and resid 816 through 825 Processing helix chain 'A' and resid 866 through 885 Processing helix chain 'A' and resid 886 through 891 removed outlier: 3.777A pdb=" N ALA A 890 " --> pdb=" O TRP A 886 " (cutoff:3.500A) Processing helix chain 'A' and resid 897 through 909 Processing helix chain 'A' and resid 913 through 918 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: 3.592A 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 984 Processing helix chain 'A' and resid 985 through 1033 removed outlier: 4.318A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN A 992 " --> pdb=" O GLU A 988 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ARG A 995 " --> pdb=" O VAL A 991 " (cutoff:3.500A) Processing helix chain 'A' and resid 1140 through 1147 removed outlier: 4.529A pdb=" N GLU A1144 " --> pdb=" O PRO A1140 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 304 Processing helix chain 'B' and resid 337 through 343 removed outlier: 3.643A pdb=" N VAL B 341 " --> pdb=" O PRO B 337 " (cutoff:3.500A) Processing helix chain 'B' and resid 351 through 353 No H-bonds generated for 'chain 'B' and resid 351 through 353' Processing helix chain 'B' and resid 365 through 370 Processing helix chain 'B' and resid 383 through 389 removed outlier: 4.861A pdb=" N ASN B 388 " --> pdb=" O THR B 385 " (cutoff:3.500A) Processing helix chain 'B' and resid 405 through 410 Processing helix chain 'B' and resid 416 through 422 removed outlier: 4.055A pdb=" N ASN B 422 " --> pdb=" O ILE B 418 " (cutoff:3.500A) Processing helix chain 'B' and resid 737 through 743 Processing helix chain 'B' and resid 746 through 755 removed outlier: 3.514A pdb=" N LEU B 752 " --> pdb=" O GLU B 748 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N GLN B 755 " --> pdb=" O ASN B 751 " (cutoff:3.500A) Processing helix chain 'B' and resid 758 through 783 removed outlier: 3.889A pdb=" N ASP B 775 " --> pdb=" O ALA B 771 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 825 Processing helix chain 'B' and resid 866 through 885 Processing helix chain 'B' and resid 886 through 891 removed outlier: 3.651A pdb=" N ALA B 890 " --> pdb=" O TRP B 886 " (cutoff:3.500A) Processing helix chain 'B' and resid 897 through 908 Processing helix chain 'B' and resid 913 through 918 Processing helix chain 'B' and resid 919 through 941 Processing helix chain 'B' and resid 942 through 944 No H-bonds generated for 'chain 'B' and resid 942 through 944' Processing helix chain 'B' and resid 945 through 965 removed outlier: 3.846A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) Processing helix chain 'B' and resid 966 through 968 No H-bonds generated for 'chain 'B' and resid 966 through 968' Processing helix chain 'B' and resid 976 through 984 Processing helix chain 'B' and resid 985 through 1033 removed outlier: 4.362A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLN B 992 " --> pdb=" O GLU B 988 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG B 995 " --> pdb=" O VAL B 991 " (cutoff:3.500A) Processing helix chain 'B' and resid 1140 through 1147 removed outlier: 4.425A pdb=" N GLU B1144 " --> pdb=" O PRO B1140 " (cutoff:3.500A) Processing helix chain 'C' and resid 294 through 303 Processing helix chain 'C' and resid 338 through 343 Processing helix chain 'C' and resid 349 through 353 Processing helix chain 'C' and resid 364 through 370 removed outlier: 4.143A pdb=" N LEU C 368 " --> pdb=" O ASP C 364 " (cutoff:3.500A) Processing helix chain 'C' and resid 383 through 389 removed outlier: 4.362A pdb=" N ASN C 388 " --> pdb=" O THR C 385 " (cutoff:3.500A) Processing helix chain 'C' and resid 405 through 410 removed outlier: 4.513A pdb=" N ARG C 408 " --> pdb=" O ASP C 405 " (cutoff:3.500A) Processing helix chain 'C' and resid 616 through 620 removed outlier: 3.518A pdb=" N VAL C 620 " --> pdb=" O CYS C 617 " (cutoff:3.500A) Processing helix chain 'C' and resid 737 through 743 Processing helix chain 'C' and resid 746 through 755 removed outlier: 3.993A pdb=" N GLN C 755 " --> pdb=" O ASN C 751 " (cutoff:3.500A) Processing helix chain 'C' and resid 758 through 783 removed outlier: 3.758A pdb=" N ASP C 775 " --> pdb=" O ALA C 771 " (cutoff:3.500A) Processing helix chain 'C' and resid 816 through 825 Processing helix chain 'C' and resid 866 through 885 Processing helix chain 'C' and resid 886 through 891 removed outlier: 3.535A pdb=" N ALA C 890 " --> pdb=" O TRP C 886 " (cutoff:3.500A) Processing helix chain 'C' and resid 897 through 908 Processing helix chain 'C' and resid 913 through 918 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 Processing helix chain 'C' and resid 966 through 968 No H-bonds generated for 'chain 'C' and resid 966 through 968' Processing helix chain 'C' and resid 976 through 984 removed outlier: 3.545A pdb=" N ILE C 980 " --> pdb=" O VAL C 976 " (cutoff:3.500A) Processing helix chain 'C' and resid 985 through 1033 removed outlier: 4.652A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLN C 992 " --> pdb=" O GLU C 988 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ARG C 995 " --> pdb=" O VAL C 991 " (cutoff:3.500A) Processing helix chain 'C' and resid 1127 through 1129 No H-bonds generated for 'chain 'C' and resid 1127 through 1129' Processing helix chain 'C' and resid 1143 through 1147 Processing helix chain 'H' and resid 28 through 32 removed outlier: 4.033A pdb=" N TYR H 32 " --> pdb=" O PHE H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 61 through 64 Processing helix chain 'H' and resid 83 through 87 Processing helix chain 'H' and resid 133 through 137 removed outlier: 3.657A pdb=" N ALA H 136 " --> pdb=" O GLY H 133 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N ALA H 137 " --> pdb=" O GLY H 134 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 133 through 137' Processing helix chain 'H' and resid 156 through 158 No H-bonds generated for 'chain 'H' and resid 156 through 158' Processing helix chain 'H' and resid 201 through 204 Processing helix chain 'L' and resid 79 through 83 Processing helix chain 'L' and resid 121 through 126 Processing helix chain 'L' and resid 183 through 188 Processing sheet with id=AA1, first strand: chain 'X' and resid 5 through 7 Processing sheet with id=AA2, first strand: chain 'X' and resid 53 through 54 removed outlier: 6.424A pdb=" N TRP X 35 " --> pdb=" O LEU X 47 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'X' and resid 53 through 54 removed outlier: 6.424A pdb=" N TRP X 35 " --> pdb=" O LEU X 47 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'X' and resid 114 through 118 removed outlier: 6.344A pdb=" N TYR X 173 " --> pdb=" O ASN X 138 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'X' and resid 114 through 118 removed outlier: 6.344A pdb=" N TYR X 173 " --> pdb=" O ASN X 138 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'X' and resid 145 through 149 Processing sheet with id=AA7, first strand: chain 'Y' and resid 3 through 6 Processing sheet with id=AA8, first strand: chain 'Y' and resid 10 through 12 removed outlier: 6.755A pdb=" N MET Y 34 " --> pdb=" O LEU Y 50 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N LEU Y 50 " --> pdb=" O MET Y 34 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N TRP Y 36 " --> pdb=" O MET Y 48 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'Y' and resid 10 through 12 removed outlier: 3.604A pdb=" N TYR Y 102 " --> pdb=" O THR Y 94 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'Y' and resid 120 through 124 removed outlier: 5.907A pdb=" N TYR Y 176 " --> pdb=" O ASP Y 144 " (cutoff:3.500A) removed outlier: 5.217A pdb=" N SER Y 179 " --> pdb=" O PRO Y 167 " (cutoff:3.500A) removed outlier: 7.128A pdb=" N VAL Y 181 " --> pdb=" O THR Y 165 " (cutoff:3.500A) removed outlier: 5.347A pdb=" N THR Y 165 " --> pdb=" O VAL Y 181 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'Y' and resid 150 through 154 removed outlier: 3.792A pdb=" N TYR Y 194 " --> pdb=" O VAL Y 211 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'S' and resid 5 through 7 Processing sheet with id=AB4, first strand: chain 'S' and resid 10 through 13 removed outlier: 7.079A pdb=" N LEU S 33 " --> pdb=" O TYR S 49 " (cutoff:3.500A) removed outlier: 4.735A pdb=" N TYR S 49 " --> pdb=" O LEU S 33 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N TRP S 35 " --> pdb=" O LEU S 47 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'S' and resid 114 through 118 removed outlier: 5.272A pdb=" N TYR S 173 " --> pdb=" O ASN S 138 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'S' and resid 145 through 149 Processing sheet with id=AB7, first strand: chain 'T' and resid 3 through 6 Processing sheet with id=AB8, first strand: chain 'T' and resid 10 through 12 removed outlier: 6.778A pdb=" N MET T 34 " --> pdb=" O LEU T 50 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N LEU T 50 " --> pdb=" O MET T 34 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N TRP T 36 " --> pdb=" O MET T 48 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'T' and resid 120 through 124 removed outlier: 6.038A pdb=" N TYR T 176 " --> pdb=" O ASP T 144 " (cutoff:3.500A) removed outlier: 6.559A pdb=" N SER T 177 " --> pdb=" O ALA T 168 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N ALA T 168 " --> pdb=" O SER T 177 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N SER T 179 " --> pdb=" O PHE T 166 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'T' and resid 150 through 154 Processing sheet with id=AC2, first strand: chain 'A' and resid 28 through 30 removed outlier: 7.764A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 5.363A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N SER A 205 " --> pdb=" O PRO A 225 " (cutoff:3.500A) removed outlier: 9.442A pdb=" N HIS A 207 " --> pdb=" O LEU A 223 " (cutoff:3.500A) removed outlier: 9.564A pdb=" N LEU A 223 " --> pdb=" O HIS A 207 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N VAL A 36 " --> pdb=" O LEU A 223 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'A' and resid 42 through 43 removed outlier: 6.653A pdb=" N PHE A 43 " --> pdb=" O ARG C 567 " (cutoff:3.500A) removed outlier: 5.767A pdb=" N ASP C 574 " --> pdb=" O ILE C 587 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'A' and resid 42 through 43 removed outlier: 6.653A pdb=" N PHE A 43 " --> pdb=" O ARG C 567 " (cutoff:3.500A) removed outlier: 5.767A pdb=" N ASP C 574 " --> pdb=" O ILE C 587 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'A' and resid 47 through 55 removed outlier: 4.028A pdb=" N ASP A 287 " --> pdb=" O LYS A 278 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'A' and resid 84 through 85 Processing sheet with id=AC7, first strand: chain 'A' and resid 84 through 85 removed outlier: 6.594A pdb=" N ALA A 243 " --> pdb=" O ILE A 101 " (cutoff:3.500A) removed outlier: 5.967A pdb=" N ILE A 101 " --> pdb=" O ALA A 243 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N ARG A 102 " --> pdb=" O ASN A 121 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N VAL A 126 " --> pdb=" O SER A 172 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'A' and resid 311 through 319 removed outlier: 5.198A pdb=" N ILE A 312 " --> pdb=" O THR A 599 " (cutoff:3.500A) removed outlier: 7.080A pdb=" N THR A 599 " --> pdb=" O ILE A 312 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N GLN A 314 " --> pdb=" O VAL A 597 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N VAL A 597 " --> pdb=" O GLN A 314 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N SER A 316 " --> pdb=" O VAL A 595 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N GLY A 594 " --> pdb=" O GLN A 613 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'A' and resid 325 through 328 removed outlier: 5.346A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ALA A 575 " --> pdb=" O GLY A 566 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N PHE A 565 " --> pdb=" O PHE B 43 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'A' and resid 348 through 349 removed outlier: 7.037A pdb=" N ALA A 348 " --> pdb=" O VAL A 401 " (cutoff:3.500A) removed outlier: 9.302A pdb=" N ARG A 403 " --> pdb=" O ALA A 348 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'A' and resid 348 through 349 removed outlier: 7.037A pdb=" N ALA A 348 " --> pdb=" O VAL A 401 " (cutoff:3.500A) removed outlier: 9.302A pdb=" N ARG A 403 " --> pdb=" O ALA A 348 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N ASN A 394 " --> pdb=" O GLU A 516 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'A' and resid 361 through 362 removed outlier: 6.728A pdb=" N CYS A 361 " --> pdb=" O CYS A 525 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'A' and resid 452 through 453 Processing sheet with id=AD5, first strand: chain 'A' and resid 654 through 655 removed outlier: 6.526A pdb=" N ILE A 670 " --> pdb=" O ILE A 666 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'A' and resid 701 through 704 Processing sheet with id=AD7, first strand: chain 'A' and resid 711 through 728 removed outlier: 6.430A pdb=" N SER A 711 " --> pdb=" O THR A1076 " (cutoff:3.500A) removed outlier: 6.857A pdb=" N THR A1076 " --> pdb=" O SER A 711 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N ALA A 713 " --> pdb=" O ASN A1074 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N ASN A1074 " --> pdb=" O ALA A 713 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N GLU A1072 " --> pdb=" O PRO A 715 " (cutoff:3.500A) removed outlier: 7.240A pdb=" N GLY A1059 " --> pdb=" O SER A1055 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N SER A1055 " --> pdb=" O GLY A1059 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N VAL A1061 " --> pdb=" O PRO A1053 " (cutoff:3.500A) removed outlier: 6.312A pdb=" N LEU A1063 " --> pdb=" O SER A1051 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N SER A1051 " --> pdb=" O LEU A1063 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N VAL A1065 " --> pdb=" O LEU A1049 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'A' and resid 711 through 728 removed outlier: 6.430A pdb=" N SER A 711 " --> pdb=" O THR A1076 " (cutoff:3.500A) removed outlier: 6.857A pdb=" N THR A1076 " --> pdb=" O SER A 711 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N ALA A 713 " --> pdb=" O ASN A1074 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N ASN A1074 " --> pdb=" O ALA A 713 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N GLU A1072 " --> pdb=" O PRO A 715 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ALA A1078 " --> pdb=" O PHE A1095 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N PHE A1095 " --> pdb=" O ALA A1078 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'A' and resid 734 through 736 Processing sheet with id=AE1, first strand: chain 'A' and resid 787 through 790 removed outlier: 6.225A pdb=" N ILE A 788 " --> pdb=" O ASN C 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE1 Processing sheet with id=AE2, first strand: chain 'A' and resid 1120 through 1125 removed outlier: 4.576A pdb=" N ALA A1087 " --> pdb=" O SER A1123 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'B' and resid 28 through 30 removed outlier: 8.296A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 5.718A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N SER B 205 " --> pdb=" O PRO B 225 " (cutoff:3.500A) removed outlier: 9.492A pdb=" N HIS B 207 " --> pdb=" O LEU B 223 " (cutoff:3.500A) removed outlier: 9.963A pdb=" N LEU B 223 " --> pdb=" O HIS B 207 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N VAL B 36 " --> pdb=" O LEU B 223 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'B' and resid 47 through 55 removed outlier: 3.796A pdb=" N ASP B 287 " --> pdb=" O LYS B 278 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'B' and resid 84 through 85 Processing sheet with id=AE6, first strand: chain 'B' and resid 84 through 85 removed outlier: 6.159A pdb=" N ALA B 243 " --> pdb=" O ILE B 101 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N ILE B 101 " --> pdb=" O ALA B 243 " (cutoff:3.500A) removed outlier: 6.533A pdb=" N ARG B 102 " --> pdb=" O ASN B 121 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'B' and resid 311 through 319 removed outlier: 6.752A pdb=" N VAL B 595 " --> pdb=" O THR B 315 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ASN B 317 " --> pdb=" O GLY B 593 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N GLY B 593 " --> pdb=" O ASN B 317 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N GLY B 594 " --> pdb=" O GLN B 613 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'B' and resid 325 through 328 Processing sheet with id=AE9, first strand: chain 'B' and resid 325 through 328 removed outlier: 4.209A pdb=" N LYS B 537 " --> pdb=" O LEU B 552 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N LEU B 552 " --> pdb=" O LYS B 537 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'B' and resid 348 through 349 removed outlier: 7.131A pdb=" N ALA B 348 " --> pdb=" O VAL B 401 " (cutoff:3.500A) removed outlier: 9.704A pdb=" N ARG B 403 " --> pdb=" O ALA B 348 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'B' and resid 348 through 349 removed outlier: 7.131A pdb=" N ALA B 348 " --> pdb=" O VAL B 401 " (cutoff:3.500A) removed outlier: 9.704A pdb=" N ARG B 403 " --> pdb=" O ALA B 348 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'B' and resid 361 through 362 removed outlier: 6.862A pdb=" N CYS B 361 " --> pdb=" O CYS B 525 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'B' and resid 452 through 453 Processing sheet with id=AF5, first strand: chain 'B' and resid 565 through 566 removed outlier: 6.592A pdb=" N PHE B 565 " --> pdb=" O PHE C 43 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF5 Processing sheet with id=AF6, first strand: chain 'B' and resid 654 through 655 removed outlier: 6.577A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'B' and resid 702 through 704 Processing sheet with id=AF8, first strand: chain 'B' and resid 711 through 722 removed outlier: 6.528A pdb=" N SER B 711 " --> pdb=" O THR B1076 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N THR B1076 " --> pdb=" O SER B 711 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N ALA B 713 " --> pdb=" O ASN B1074 " (cutoff:3.500A) removed outlier: 6.816A pdb=" N ASN B1074 " --> pdb=" O ALA B 713 " (cutoff:3.500A) removed outlier: 5.990A pdb=" N GLU B1072 " --> pdb=" O PRO B 715 " (cutoff:3.500A) removed outlier: 7.143A pdb=" N GLY B1059 " --> pdb=" O SER B1055 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N SER B1055 " --> pdb=" O GLY B1059 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N VAL B1061 " --> pdb=" O PRO B1053 " (cutoff:3.500A) removed outlier: 6.143A pdb=" N LEU B1063 " --> pdb=" O SER B1051 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N SER B1051 " --> pdb=" O LEU B1063 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N VAL B1065 " --> pdb=" O LEU B1049 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'B' and resid 725 through 728 removed outlier: 3.744A pdb=" N ALA B1078 " --> pdb=" O PHE B1095 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N PHE B1095 " --> pdb=" O ALA B1078 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'B' and resid 733 through 736 removed outlier: 4.471A pdb=" N LYS B 733 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'B' and resid 1120 through 1125 removed outlier: 4.698A pdb=" N ALA B1087 " --> pdb=" O SER B1123 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'C' and resid 28 through 30 removed outlier: 8.161A pdb=" N ASN C 61 " --> pdb=" O TYR C 269 " (cutoff:3.500A) removed outlier: 5.491A pdb=" N TYR C 269 " --> pdb=" O ASN C 61 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASN C 188 " --> pdb=" O GLU C 96 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ILE C 197 " --> pdb=" O TYR C 200 " (cutoff:3.500A) removed outlier: 6.185A pdb=" N PHE C 201 " --> pdb=" O ASP C 228 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N ASP C 228 " --> pdb=" O PHE C 201 " (cutoff:3.500A) removed outlier: 6.827A pdb=" N ILE C 203 " --> pdb=" O LEU C 226 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'C' and resid 47 through 55 removed outlier: 3.771A pdb=" N ASP C 287 " --> pdb=" O LYS C 278 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'C' and resid 84 through 85 removed outlier: 6.941A pdb=" N ARG C 237 " --> pdb=" O PHE C 106 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N PHE C 106 " --> pdb=" O ARG C 237 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N GLN C 239 " --> pdb=" O TRP C 104 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N TRP C 104 " --> pdb=" O GLN C 239 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N LEU C 241 " --> pdb=" O ARG C 102 " (cutoff:3.500A) removed outlier: 5.915A pdb=" N ARG C 102 " --> pdb=" O ASN C 121 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'C' and resid 311 through 319 removed outlier: 5.389A pdb=" N ILE C 312 " --> pdb=" O THR C 599 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N THR C 599 " --> pdb=" O ILE C 312 " (cutoff:3.500A) removed outlier: 5.672A pdb=" N GLN C 314 " --> pdb=" O VAL C 597 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N VAL C 597 " --> pdb=" O GLN C 314 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N GLY C 594 " --> pdb=" O GLN C 613 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'C' and resid 354 through 358 Processing sheet with id=AG8, first strand: chain 'C' and resid 361 through 362 removed outlier: 6.662A pdb=" N CYS C 361 " --> pdb=" O CYS C 525 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'C' and resid 452 through 453 Processing sheet with id=AH1, first strand: chain 'C' and resid 654 through 655 removed outlier: 6.514A pdb=" N ILE C 670 " --> pdb=" O ILE C 666 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'C' and resid 711 through 715 removed outlier: 3.677A pdb=" N ALA C1078 " --> pdb=" O PHE C1095 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N PHE C1095 " --> pdb=" O ALA C1078 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'C' and resid 718 through 728 removed outlier: 7.058A pdb=" N GLY C1059 " --> pdb=" O SER C1055 " (cutoff:3.500A) removed outlier: 5.378A pdb=" N SER C1055 " --> pdb=" O GLY C1059 " (cutoff:3.500A) removed outlier: 6.603A pdb=" N VAL C1061 " --> pdb=" O PRO C1053 " (cutoff:3.500A) removed outlier: 6.191A pdb=" N LEU C1063 " --> pdb=" O SER C1051 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N SER C1051 " --> pdb=" O LEU C1063 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N VAL C1065 " --> pdb=" O LEU C1049 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'C' and resid 734 through 736 Processing sheet with id=AH5, first strand: chain 'C' and resid 1120 through 1125 removed outlier: 4.687A pdb=" N ALA C1087 " --> pdb=" O SER C1123 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'H' and resid 3 through 6 Processing sheet with id=AH7, first strand: chain 'H' and resid 10 through 12 removed outlier: 6.658A pdb=" N GLU H 10 " --> pdb=" O THR H 110 " (cutoff:3.500A) removed outlier: 6.942A pdb=" N MET H 34 " --> pdb=" O LEU H 50 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N LEU H 50 " --> pdb=" O MET H 34 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N TRP H 36 " --> pdb=" O MET H 48 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'H' and resid 10 through 12 removed outlier: 6.658A pdb=" N GLU H 10 " --> pdb=" O THR H 110 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N TYR H 102 " --> pdb=" O THR H 94 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'H' and resid 120 through 124 removed outlier: 6.049A pdb=" N TYR H 176 " --> pdb=" O ASP H 144 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'H' and resid 120 through 124 removed outlier: 6.049A pdb=" N TYR H 176 " --> pdb=" O ASP H 144 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'H' and resid 151 through 154 Processing sheet with id=AI3, first strand: chain 'L' and resid 5 through 7 Processing sheet with id=AI4, first strand: chain 'L' and resid 10 through 13 removed outlier: 3.827A pdb=" N LEU L 13 " --> pdb=" O GLU L 105 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N LEU L 33 " --> pdb=" O TYR L 49 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N TYR L 49 " --> pdb=" O LEU L 33 " (cutoff:3.500A) removed outlier: 6.560A pdb=" N TRP L 35 " --> pdb=" O LEU L 47 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'L' and resid 10 through 13 removed outlier: 3.827A pdb=" N LEU L 13 " --> pdb=" O GLU L 105 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'L' and resid 114 through 118 removed outlier: 5.018A pdb=" N SER L 131 " --> pdb=" O LEU L 181 " (cutoff:3.500A) removed outlier: 7.105A pdb=" N LEU L 181 " --> pdb=" O SER L 131 " (cutoff:3.500A) removed outlier: 5.590A pdb=" N VAL L 133 " --> pdb=" O LEU L 179 " (cutoff:3.500A) removed outlier: 7.054A pdb=" N LEU L 179 " --> pdb=" O VAL L 133 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N LEU L 135 " --> pdb=" O SER L 177 " (cutoff:3.500A) removed outlier: 7.279A pdb=" N SER L 177 " --> pdb=" O LEU L 135 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N ASN L 137 " --> pdb=" O LEU L 175 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N LEU L 175 " --> pdb=" O ASN L 137 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'L' and resid 114 through 118 removed outlier: 5.018A pdb=" N SER L 131 " --> pdb=" O LEU L 181 " (cutoff:3.500A) removed outlier: 7.105A pdb=" N LEU L 181 " --> pdb=" O SER L 131 " (cutoff:3.500A) removed outlier: 5.590A pdb=" N VAL L 133 " --> pdb=" O LEU L 179 " (cutoff:3.500A) removed outlier: 7.054A pdb=" N LEU L 179 " --> pdb=" O VAL L 133 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N LEU L 135 " --> pdb=" O SER L 177 " (cutoff:3.500A) removed outlier: 7.279A pdb=" N SER L 177 " --> pdb=" O LEU L 135 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N ASN L 137 " --> pdb=" O LEU L 175 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N LEU L 175 " --> pdb=" O ASN L 137 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N THR L 172 " --> pdb=" O SER L 168 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'L' and resid 145 through 149 1497 hydrogen bonds defined for protein. 3885 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: 29.05 Time building geometry restraints manager: 47.50 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.77 - 1.04: 7305 1.04 - 1.31: 30257 1.31 - 1.58: 27899 1.58 - 1.85: 172 1.85 - 2.12: 1 Bond restraints: 65634 Sorted by residual: bond pdb=" C ASP C 796 " pdb=" N PHE C 797 " ideal model delta sigma weight residual 1.328 2.122 -0.795 1.13e-02 7.83e+03 4.95e+03 bond pdb=" C ASN C 801 " pdb=" N PHE C 802 " ideal model delta sigma weight residual 1.331 0.873 0.458 1.43e-02 4.89e+03 1.02e+03 bond pdb=" C VAL C1129 " pdb=" N ILE C1130 " ideal model delta sigma weight residual 1.329 0.970 0.359 1.69e-02 3.50e+03 4.51e+02 bond pdb=" C LEU C 806 " pdb=" N PRO C 807 " ideal model delta sigma weight residual 1.334 1.711 -0.377 2.34e-02 1.83e+03 2.60e+02 bond pdb=" C PHE C 800 " pdb=" N ASN C 801 " ideal model delta sigma weight residual 1.331 1.140 0.191 1.66e-02 3.63e+03 1.32e+02 ... (remaining 65629 not shown) Histogram of bond angle deviations from ideal: 95.73 - 104.95: 829 104.95 - 114.18: 75358 114.18 - 123.40: 37718 123.40 - 132.63: 3885 132.63 - 141.85: 80 Bond angle restraints: 117870 Sorted by residual: angle pdb=" O PHE C 800 " pdb=" C PHE C 800 " pdb=" N ASN C 801 " ideal model delta sigma weight residual 122.93 95.73 27.20 1.20e+00 6.94e-01 5.14e+02 angle pdb=" C VAL C1129 " pdb=" N ILE C1130 " pdb=" CA ILE C1130 " ideal model delta sigma weight residual 122.37 141.85 -19.48 1.29e+00 6.01e-01 2.28e+02 angle pdb=" O VAL C1129 " pdb=" C VAL C1129 " pdb=" N ILE C1130 " ideal model delta sigma weight residual 122.95 109.49 13.46 1.14e+00 7.69e-01 1.39e+02 angle pdb=" CA PHE C 800 " pdb=" C PHE C 800 " pdb=" N ASN C 801 " ideal model delta sigma weight residual 116.43 131.18 -14.75 1.27e+00 6.20e-01 1.35e+02 angle pdb=" OD1 ASN B 282 " pdb=" CG ASN B 282 " pdb=" ND2 ASN B 282 " ideal model delta sigma weight residual 122.60 111.20 11.40 1.00e+00 1.00e+00 1.30e+02 ... (remaining 117865 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.91: 29723 17.91 - 35.83: 1843 35.83 - 53.74: 574 53.74 - 71.66: 192 71.66 - 89.57: 52 Dihedral angle restraints: 32384 sinusoidal: 17870 harmonic: 14514 Sorted by residual: dihedral pdb=" CB CYS B1082 " pdb=" SG CYS B1082 " pdb=" SG CYS B1126 " pdb=" CB CYS B1126 " ideal model delta sinusoidal sigma weight residual -86.00 -175.57 89.57 1 1.00e+01 1.00e-02 9.53e+01 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 -167.82 81.82 1 1.00e+01 1.00e-02 8.23e+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 -163.76 77.76 1 1.00e+01 1.00e-02 7.56e+01 ... (remaining 32381 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.993: 5438 0.993 - 1.987: 0 1.987 - 2.980: 0 2.980 - 3.974: 0 3.974 - 4.967: 3 Chirality restraints: 5441 Sorted by residual: chirality pdb=" C1 NAG P 2 " pdb=" O4 NAG P 1 " pdb=" C2 NAG P 2 " pdb=" O5 NAG P 2 " both_signs ideal model delta sigma weight residual False -2.40 2.57 -4.97 2.00e-02 2.50e+03 6.17e+04 chirality pdb=" C1 NAG Q 2 " pdb=" O4 NAG Q 1 " pdb=" C2 NAG Q 2 " pdb=" O5 NAG Q 2 " both_signs ideal model delta sigma weight residual False -2.40 2.50 -4.90 2.00e-02 2.50e+03 6.01e+04 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 2.50 -4.90 2.00e-02 2.50e+03 6.01e+04 ... (remaining 5438 not shown) Planarity restraints: 9867 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN C 331 " -0.476 2.00e-02 2.50e+03 3.71e-01 2.07e+03 pdb=" CG ASN C 331 " 0.119 2.00e-02 2.50e+03 pdb=" OD1 ASN C 331 " 0.265 2.00e-02 2.50e+03 pdb=" ND2 ASN C 331 " 0.214 2.00e-02 2.50e+03 pdb="HD21 ASN C 331 " 0.420 2.00e-02 2.50e+03 pdb=" C1 NAG C1304 " -0.542 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN B 331 " 0.471 2.00e-02 2.50e+03 3.69e-01 2.04e+03 pdb=" CG ASN B 331 " -0.114 2.00e-02 2.50e+03 pdb=" OD1 ASN B 331 " -0.260 2.00e-02 2.50e+03 pdb=" ND2 ASN B 331 " -0.225 2.00e-02 2.50e+03 pdb="HD21 ASN B 331 " -0.414 2.00e-02 2.50e+03 pdb=" C1 NAG B1202 " 0.542 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG M 2 " -0.323 2.00e-02 2.50e+03 2.82e-01 9.93e+02 pdb=" C7 NAG M 2 " 0.074 2.00e-02 2.50e+03 pdb=" C8 NAG M 2 " -0.119 2.00e-02 2.50e+03 pdb=" N2 NAG M 2 " 0.505 2.00e-02 2.50e+03 pdb=" O7 NAG M 2 " -0.137 2.00e-02 2.50e+03 ... (remaining 9864 not shown) Histogram of nonbonded interaction distances: 1.26 - 1.93: 1067 1.93 - 2.59: 61135 2.59 - 3.26: 197946 3.26 - 3.93: 260344 3.93 - 4.60: 393210 Nonbonded interactions: 913702 Sorted by model distance: nonbonded pdb="HD22 ASN C1135 " pdb=" O THR C1136 " model vdw 1.258 1.850 nonbonded pdb="HE21 GLN C 804 " pdb=" OE1 GLN C 935 " model vdw 1.317 1.850 nonbonded pdb="HD12 ILE C 805 " pdb="HD11 LEU C 878 " model vdw 1.338 2.440 nonbonded pdb=" HG SER A1123 " pdb=" OE2 GLU B 918 " model vdw 1.561 1.850 nonbonded pdb=" HG SER B1123 " pdb=" OE2 GLU C 918 " model vdw 1.573 1.850 ... (remaining 913697 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and (resid 27 through 1063 or (resid 1064 and (name N or name CA or n \ ame C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or nam \ e NE2 or name H or name HA or name HB2 or name HB3 or name HD2 or name HE1 or na \ me HE2)) or resid 1065 through 1147 or resid 1301 through 1309)) selection = (chain 'B' and (resid 27 through 68 or (resid 69 and (name N or name CA or name \ C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE \ 2 or name H or name HA or name HB2 or name HB3 or name HD1 or name HD2 or name H \ E1)) or resid 80 through 121 or (resid 122 and (name N or name CA or name C or n \ ame O or name CB or name CG or name OD1 or name ND2 or name H or name HA or name \ HB2 or name HB3 or name HD21)) or resid 123 through 143 or (resid 165 and (name \ N or name CA or name C or name O or name CB or name CG or name OD1 or name ND2 \ or name H or name HA or name HB2 or name HB3 or name HD21)) or resid 166 through \ 1147 or resid 1201 through 1209)) selection = (chain 'C' and (resid 27 through 1147 or resid 1301 through 1309)) } ncs_group { reference = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'U' } ncs_group { reference = (chain 'H' and (resid 1 through 199 or (resid 200 and (name N or name CA or name \ C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name N \ E2 or name H or name HA or name HB2 or name HB3 or name HD2 or name HE1 or name \ HE2)) or resid 201 through 212)) selection = chain 'T' selection = chain 'Y' } ncs_group { reference = chain 'L' selection = chain 'S' selection = chain 'X' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.810 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.760 Extract box with map and model: 9.250 Check model and map are aligned: 0.720 Set scattering table: 0.480 Process input model: 170.960 Find NCS groups from input model: 2.520 Set up NCS constraints: 0.520 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:12.440 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 199.480 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7551 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 : 0.015 0.795 34027 Z= 0.961 Angle : 1.902 27.201 46298 Z= 1.267 Chirality : 0.153 4.967 5441 Planarity : 0.018 0.282 5885 Dihedral : 13.418 89.542 13068 Min Nonbonded Distance : 2.016 Molprobity Statistics. All-atom Clashscore : 0.76 Ramachandran Plot: Outliers : 0.49 % Allowed : 6.48 % Favored : 93.04 % Rotamer: Outliers : 1.59 % Allowed : 3.84 % Favored : 94.56 % Cbeta Deviations : 0.10 % Peptide Plane: Cis-proline : 5.63 % Cis-general : 0.08 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.34 (0.12), residues: 4108 helix: -1.18 (0.16), residues: 739 sheet: -0.01 (0.16), residues: 992 loop : -1.18 (0.12), residues: 2377 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.210 0.027 TRP X 96 HIS 0.034 0.005 HIS T 100I PHE 0.098 0.015 PHE A 802 TYR 0.166 0.024 TYR C 495 ARG 0.010 0.002 ARG A1107 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8216 Ramachandran restraints generated. 4108 Oldfield, 0 Emsley, 4108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8216 Ramachandran restraints generated. 4108 Oldfield, 0 Emsley, 4108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 533 residues out of total 3642 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 58 poor density : 475 time to evaluate : 3.923 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: X 132 VAL cc_start: 0.6384 (OUTLIER) cc_final: 0.6170 (t) REVERT: X 195 GLU cc_start: 0.7973 (mt-10) cc_final: 0.7353 (tp30) REVERT: Y 10 GLU cc_start: 0.6889 (mm-30) cc_final: 0.6656 (mp0) REVERT: Y 20 ILE cc_start: 0.6719 (mm) cc_final: 0.6276 (mm) REVERT: T 47 TRP cc_start: 0.7005 (t60) cc_final: 0.6383 (t60) REVERT: T 52 ASP cc_start: 0.6811 (t0) cc_final: 0.6284 (m-30) REVERT: T 144 ASP cc_start: 0.7012 (m-30) cc_final: 0.5997 (p0) REVERT: A 135 PHE cc_start: 0.4721 (m-80) cc_final: 0.4372 (m-80) REVERT: A 237 ARG cc_start: 0.6696 (mtt90) cc_final: 0.5891 (mtp-110) REVERT: A 403 ARG cc_start: 0.7369 (ttp-170) cc_final: 0.6934 (ttp80) REVERT: A 453 TYR cc_start: 0.7658 (p90) cc_final: 0.7122 (p90) REVERT: A 854 LYS cc_start: 0.5263 (OUTLIER) cc_final: 0.4895 (mttp) REVERT: B 120 VAL cc_start: 0.7355 (t) cc_final: 0.7083 (m) REVERT: B 127 VAL cc_start: 0.7162 (t) cc_final: 0.6898 (p) REVERT: B 354 ASN cc_start: 0.7471 (m-40) cc_final: 0.7078 (p0) REVERT: B 1004 LEU cc_start: 0.9278 (OUTLIER) cc_final: 0.8785 (tt) REVERT: C 45 SER cc_start: 0.8327 (p) cc_final: 0.8078 (t) REVERT: C 141 LEU cc_start: 0.8104 (tp) cc_final: 0.7732 (mt) REVERT: C 239 GLN cc_start: 0.7443 (tt0) cc_final: 0.6759 (tm130) REVERT: C 437 ASN cc_start: 0.8380 (OUTLIER) cc_final: 0.8093 (p0) REVERT: H 3 GLN cc_start: 0.8564 (mt0) cc_final: 0.8063 (mp10) REVERT: H 76 ASP cc_start: 0.7905 (m-30) cc_final: 0.7209 (p0) REVERT: H 80 MET cc_start: 0.7149 (tmm) cc_final: 0.6594 (tmm) REVERT: L 17 GLU cc_start: 0.6542 (mm-30) cc_final: 0.6280 (mm-30) REVERT: L 60 ASP cc_start: 0.8325 (p0) cc_final: 0.7553 (t0) outliers start: 58 outliers final: 21 residues processed: 524 average time/residue: 2.3611 time to fit residues: 1497.6056 Evaluate side-chains 281 residues out of total 3642 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 256 time to evaluate : 3.969 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain X residue 132 VAL Chi-restraints excluded: chain S residue 89 GLN Chi-restraints excluded: chain T residue 32 TYR Chi-restraints excluded: chain T residue 101 ASP Chi-restraints excluded: chain T residue 195 ILE Chi-restraints excluded: chain A residue 215 ASP Chi-restraints excluded: chain A residue 422 ASN Chi-restraints excluded: chain A residue 615 VAL Chi-restraints excluded: chain A residue 854 LYS Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1004 LEU Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 437 ASN Chi-restraints excluded: chain C residue 519 HIS Chi-restraints excluded: chain C residue 603 ASN Chi-restraints excluded: chain C residue 902 MET Chi-restraints excluded: chain C residue 977 LEU Chi-restraints excluded: chain C residue 1128 VAL Chi-restraints excluded: chain H residue 89 VAL Chi-restraints excluded: chain H residue 101 ASP Chi-restraints excluded: chain L residue 132 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 349 optimal weight: 0.7980 chunk 313 optimal weight: 5.9990 chunk 174 optimal weight: 0.8980 chunk 107 optimal weight: 3.9990 chunk 211 optimal weight: 7.9990 chunk 167 optimal weight: 0.8980 chunk 324 optimal weight: 0.8980 chunk 125 optimal weight: 1.9990 chunk 197 optimal weight: 0.9980 chunk 241 optimal weight: 0.7980 chunk 375 optimal weight: 6.9990 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Y 204 ASN ** A 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 613 GLN B 218 GLN B 613 GLN B 957 GLN ** C 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 564 GLN C 690 GLN C1010 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7607 moved from start: 0.2373 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 34027 Z= 0.232 Angle : 0.752 12.255 46298 Z= 0.400 Chirality : 0.048 0.507 5441 Planarity : 0.006 0.096 5885 Dihedral : 8.395 76.991 5761 Min Nonbonded Distance : 2.045 Molprobity Statistics. All-atom Clashscore : 4.01 Ramachandran Plot: Outliers : 0.27 % Allowed : 4.55 % Favored : 95.18 % Rotamer: Outliers : 2.11 % Allowed : 9.31 % Favored : 88.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.63 % Cis-general : 0.08 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.05 (0.12), residues: 4110 helix: 0.19 (0.18), residues: 746 sheet: -0.38 (0.15), residues: 1110 loop : -1.15 (0.12), residues: 2254 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP A 436 HIS 0.006 0.001 HIS B1058 PHE 0.020 0.002 PHE Y 29 TYR 0.021 0.002 TYR A1067 ARG 0.008 0.001 ARG X 45 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8220 Ramachandran restraints generated. 4110 Oldfield, 0 Emsley, 4110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8220 Ramachandran restraints generated. 4110 Oldfield, 0 Emsley, 4110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 366 residues out of total 3642 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 77 poor density : 289 time to evaluate : 3.932 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: X 132 VAL cc_start: 0.6030 (OUTLIER) cc_final: 0.5809 (t) REVERT: X 195 GLU cc_start: 0.7953 (mt-10) cc_final: 0.7212 (tp30) REVERT: Y 10 GLU cc_start: 0.6850 (mm-30) cc_final: 0.6528 (mp0) REVERT: Y 80 MET cc_start: 0.6512 (OUTLIER) cc_final: 0.6273 (ptm) REVERT: S 161 GLU cc_start: 0.4529 (tt0) cc_final: 0.4315 (tt0) REVERT: S 165 GLU cc_start: 0.5934 (mp0) cc_final: 0.5706 (mp0) REVERT: T 47 TRP cc_start: 0.7041 (t60) cc_final: 0.6575 (t60) REVERT: T 52 ASP cc_start: 0.6746 (t0) cc_final: 0.6167 (m-30) REVERT: T 144 ASP cc_start: 0.6925 (m-30) cc_final: 0.6095 (p0) REVERT: A 102 ARG cc_start: 0.5805 (mtm-85) cc_final: 0.5491 (ttm-80) REVERT: A 237 ARG cc_start: 0.6481 (mtt90) cc_final: 0.5709 (mtp-110) REVERT: A 403 ARG cc_start: 0.7421 (ttp-170) cc_final: 0.7210 (ttp80) REVERT: A 406 GLU cc_start: 0.7872 (OUTLIER) cc_final: 0.7276 (mp0) REVERT: A 422 ASN cc_start: 0.8569 (OUTLIER) cc_final: 0.8314 (p0) REVERT: A 453 TYR cc_start: 0.7686 (p90) cc_final: 0.7471 (p90) REVERT: A 564 GLN cc_start: 0.8036 (OUTLIER) cc_final: 0.7593 (mm110) REVERT: B 120 VAL cc_start: 0.7509 (t) cc_final: 0.7269 (m) REVERT: B 224 GLU cc_start: 0.7337 (OUTLIER) cc_final: 0.7127 (mt-10) REVERT: B 745 ASP cc_start: 0.8204 (OUTLIER) cc_final: 0.7878 (p0) REVERT: B 1004 LEU cc_start: 0.9148 (OUTLIER) cc_final: 0.8718 (tt) REVERT: C 45 SER cc_start: 0.8058 (p) cc_final: 0.7759 (t) REVERT: C 99 ASN cc_start: 0.5940 (t0) cc_final: 0.5434 (t0) REVERT: C 319 ARG cc_start: 0.8319 (OUTLIER) cc_final: 0.7885 (ttp80) REVERT: C 403 ARG cc_start: 0.6479 (mtm-85) cc_final: 0.6245 (mtm-85) REVERT: C 453 TYR cc_start: 0.7625 (p90) cc_final: 0.7326 (p90) REVERT: C 574 ASP cc_start: 0.7719 (t70) cc_final: 0.7489 (t0) REVERT: C 606 ASN cc_start: 0.8226 (m-40) cc_final: 0.7813 (p0) REVERT: H 3 GLN cc_start: 0.8578 (mt0) cc_final: 0.8079 (mp10) REVERT: H 38 GLN cc_start: 0.6594 (tm-30) cc_final: 0.6276 (tm130) REVERT: H 48 MET cc_start: 0.6927 (ttm) cc_final: 0.6723 (ttm) REVERT: H 54 ASP cc_start: 0.8269 (m-30) cc_final: 0.8008 (m-30) REVERT: H 76 ASP cc_start: 0.7667 (m-30) cc_final: 0.7165 (p0) REVERT: L 60 ASP cc_start: 0.8272 (p0) cc_final: 0.7278 (t0) REVERT: L 75 ILE cc_start: 0.7434 (mt) cc_final: 0.7129 (tt) outliers start: 77 outliers final: 29 residues processed: 355 average time/residue: 2.4134 time to fit residues: 1047.3274 Evaluate side-chains 267 residues out of total 3642 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 229 time to evaluate : 3.914 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain X residue 132 VAL Chi-restraints excluded: chain Y residue 80 MET Chi-restraints excluded: chain S residue 70 ASP Chi-restraints excluded: chain T residue 32 TYR Chi-restraints excluded: chain T residue 101 ASP Chi-restraints excluded: chain T residue 195 ILE Chi-restraints excluded: chain A residue 215 ASP Chi-restraints excluded: chain A residue 216 LEU Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 406 GLU Chi-restraints excluded: chain A residue 418 ILE Chi-restraints excluded: chain A residue 422 ASN Chi-restraints excluded: chain A residue 564 GLN Chi-restraints excluded: chain A residue 786 LYS Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 224 GLU Chi-restraints excluded: chain B residue 529 LYS Chi-restraints excluded: chain B residue 547 THR Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 907 ASN Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1004 LEU Chi-restraints excluded: chain C residue 68 ILE Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 319 ARG Chi-restraints excluded: chain C residue 331 ASN Chi-restraints excluded: chain C residue 367 VAL Chi-restraints excluded: chain C residue 519 HIS Chi-restraints excluded: chain C residue 603 ASN Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 977 LEU Chi-restraints excluded: chain C residue 1145 LEU Chi-restraints excluded: chain H residue 32 TYR Chi-restraints excluded: chain H residue 89 VAL Chi-restraints excluded: chain L residue 187 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 208 optimal weight: 6.9990 chunk 116 optimal weight: 0.9990 chunk 312 optimal weight: 7.9990 chunk 256 optimal weight: 0.0970 chunk 103 optimal weight: 1.9990 chunk 376 optimal weight: 10.0000 chunk 406 optimal weight: 9.9990 chunk 335 optimal weight: 2.9990 chunk 373 optimal weight: 20.0000 chunk 128 optimal weight: 0.9980 chunk 302 optimal weight: 5.9990 overall best weight: 1.4184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: S 89 GLN A 613 GLN ** C 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7636 moved from start: 0.3055 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 34027 Z= 0.231 Angle : 0.603 6.522 46298 Z= 0.320 Chirality : 0.045 0.382 5441 Planarity : 0.004 0.054 5885 Dihedral : 7.460 68.478 5741 Min Nonbonded Distance : 1.979 Molprobity Statistics. All-atom Clashscore : 4.42 Ramachandran Plot: Outliers : 0.22 % Allowed : 4.96 % Favored : 94.82 % Rotamer: Outliers : 1.89 % Allowed : 10.30 % Favored : 87.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.63 % Cis-general : 0.08 % 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: -0.81 (0.13), residues: 4110 helix: 0.80 (0.19), residues: 746 sheet: -0.48 (0.15), residues: 1132 loop : -1.01 (0.13), residues: 2232 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 104 HIS 0.005 0.001 HIS A 207 PHE 0.016 0.001 PHE B 377 TYR 0.016 0.001 TYR A1067 ARG 0.012 0.001 ARG X 77 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8220 Ramachandran restraints generated. 4110 Oldfield, 0 Emsley, 4110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8220 Ramachandran restraints generated. 4110 Oldfield, 0 Emsley, 4110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 316 residues out of total 3642 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 247 time to evaluate : 4.208 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: X 89 GLN cc_start: 0.6857 (OUTLIER) cc_final: 0.6655 (pp30) REVERT: X 161 GLU cc_start: 0.0791 (OUTLIER) cc_final: -0.0009 (tm-30) REVERT: X 195 GLU cc_start: 0.7922 (mt-10) cc_final: 0.7259 (tp30) REVERT: S 161 GLU cc_start: 0.4446 (tt0) cc_final: 0.4211 (tt0) REVERT: T 35 HIS cc_start: 0.5927 (m-70) cc_final: 0.5540 (m-70) REVERT: T 47 TRP cc_start: 0.7023 (t60) cc_final: 0.6811 (t60) REVERT: T 52 ASP cc_start: 0.6827 (t0) cc_final: 0.6065 (m-30) REVERT: T 80 MET cc_start: 0.7647 (tmt) cc_final: 0.7424 (tmt) REVERT: T 144 ASP cc_start: 0.7225 (m-30) cc_final: 0.6237 (p0) REVERT: A 399 SER cc_start: 0.8142 (OUTLIER) cc_final: 0.7597 (p) REVERT: A 422 ASN cc_start: 0.8535 (OUTLIER) cc_final: 0.8210 (p0) REVERT: A 564 GLN cc_start: 0.8066 (OUTLIER) cc_final: 0.7659 (mm110) REVERT: A 1144 GLU cc_start: 0.8085 (mm-30) cc_final: 0.7767 (mt-10) REVERT: B 218 GLN cc_start: 0.7498 (tp-100) cc_final: 0.7034 (tm-30) REVERT: B 745 ASP cc_start: 0.8260 (OUTLIER) cc_final: 0.8026 (p0) REVERT: B 1004 LEU cc_start: 0.9166 (OUTLIER) cc_final: 0.8713 (tt) REVERT: C 45 SER cc_start: 0.7950 (p) cc_final: 0.7673 (t) REVERT: C 99 ASN cc_start: 0.6037 (t0) cc_final: 0.5681 (p0) REVERT: C 117 LEU cc_start: 0.7754 (tp) cc_final: 0.7458 (tt) REVERT: C 453 TYR cc_start: 0.7666 (p90) cc_final: 0.7432 (p90) REVERT: C 574 ASP cc_start: 0.7732 (t70) cc_final: 0.7499 (t0) REVERT: C 606 ASN cc_start: 0.8251 (m-40) cc_final: 0.7820 (p0) REVERT: C 651 ILE cc_start: 0.9308 (mt) cc_final: 0.9057 (mm) REVERT: H 3 GLN cc_start: 0.8671 (mt0) cc_final: 0.8149 (mp10) REVERT: H 38 GLN cc_start: 0.6504 (tm-30) cc_final: 0.6095 (tm130) outliers start: 69 outliers final: 32 residues processed: 304 average time/residue: 2.2773 time to fit residues: 845.0315 Evaluate side-chains 250 residues out of total 3642 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 211 time to evaluate : 3.857 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain X residue 89 GLN Chi-restraints excluded: chain X residue 161 GLU Chi-restraints excluded: chain X residue 173 TYR Chi-restraints excluded: chain Y residue 56 GLU Chi-restraints excluded: chain S residue 70 ASP Chi-restraints excluded: chain T residue 101 ASP Chi-restraints excluded: chain A residue 215 ASP Chi-restraints excluded: chain A residue 216 LEU Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 399 SER Chi-restraints excluded: chain A residue 418 ILE Chi-restraints excluded: chain A residue 422 ASN Chi-restraints excluded: chain A residue 441 LEU Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 564 GLN Chi-restraints excluded: chain A residue 786 LYS Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 331 ASN Chi-restraints excluded: chain B residue 529 LYS Chi-restraints excluded: chain B residue 547 THR Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 907 ASN Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1004 LEU Chi-restraints excluded: chain C residue 50 SER Chi-restraints excluded: chain C residue 51 THR Chi-restraints excluded: chain C residue 68 ILE Chi-restraints excluded: chain C residue 188 ASN Chi-restraints excluded: chain C residue 331 ASN Chi-restraints excluded: chain C residue 383 SER Chi-restraints excluded: chain C residue 519 HIS Chi-restraints excluded: chain C residue 603 ASN Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 977 LEU Chi-restraints excluded: chain H residue 32 TYR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 372 optimal weight: 0.1980 chunk 283 optimal weight: 4.9990 chunk 195 optimal weight: 2.9990 chunk 41 optimal weight: 30.0000 chunk 179 optimal weight: 3.9990 chunk 252 optimal weight: 1.9990 chunk 377 optimal weight: 20.0000 chunk 400 optimal weight: 10.0000 chunk 197 optimal weight: 1.9990 chunk 358 optimal weight: 1.9990 chunk 107 optimal weight: 0.6980 overall best weight: 1.3786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Y 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 89 GLN ** A 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 613 GLN ** C 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7643 moved from start: 0.3342 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 34027 Z= 0.215 Angle : 0.568 7.474 46298 Z= 0.298 Chirality : 0.045 0.403 5441 Planarity : 0.004 0.077 5885 Dihedral : 7.088 59.997 5735 Min Nonbonded Distance : 1.939 Molprobity Statistics. All-atom Clashscore : 4.28 Ramachandran Plot: Outliers : 0.07 % Allowed : 4.89 % Favored : 95.04 % Rotamer: Outliers : 1.98 % Allowed : 11.18 % Favored : 86.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.63 % Cis-general : 0.08 % 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: -0.65 (0.13), residues: 4110 helix: 1.03 (0.19), residues: 751 sheet: -0.43 (0.15), residues: 1139 loop : -0.92 (0.13), residues: 2220 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 104 HIS 0.010 0.001 HIS L 189 PHE 0.026 0.001 PHE T 29 TYR 0.020 0.001 TYR B 170 ARG 0.014 0.001 ARG S 24 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8220 Ramachandran restraints generated. 4110 Oldfield, 0 Emsley, 4110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8220 Ramachandran restraints generated. 4110 Oldfield, 0 Emsley, 4110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 310 residues out of total 3642 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 238 time to evaluate : 3.958 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: X 161 GLU cc_start: 0.0852 (OUTLIER) cc_final: -0.0002 (tm-30) REVERT: X 195 GLU cc_start: 0.7897 (mt-10) cc_final: 0.7269 (tp30) REVERT: S 140 TYR cc_start: 0.5131 (t80) cc_final: 0.4153 (t80) REVERT: S 142 ARG cc_start: 0.6481 (ptm-80) cc_final: 0.6063 (ptp90) REVERT: S 161 GLU cc_start: 0.4358 (tt0) cc_final: 0.4131 (tt0) REVERT: T 47 TRP cc_start: 0.6996 (t60) cc_final: 0.6499 (t60) REVERT: T 52 ASP cc_start: 0.6704 (t0) cc_final: 0.5956 (m-30) REVERT: T 80 MET cc_start: 0.7538 (tmt) cc_final: 0.7294 (tmt) REVERT: T 144 ASP cc_start: 0.7422 (m-30) cc_final: 0.6333 (p0) REVERT: A 215 ASP cc_start: 0.5581 (OUTLIER) cc_final: 0.5278 (m-30) REVERT: A 237 ARG cc_start: 0.6405 (mtt90) cc_final: 0.5773 (mtp-110) REVERT: A 399 SER cc_start: 0.8250 (OUTLIER) cc_final: 0.7813 (p) REVERT: A 406 GLU cc_start: 0.7818 (OUTLIER) cc_final: 0.7379 (mp0) REVERT: A 422 ASN cc_start: 0.8559 (OUTLIER) cc_final: 0.8297 (p0) REVERT: A 453 TYR cc_start: 0.7698 (p90) cc_final: 0.7031 (p90) REVERT: A 564 GLN cc_start: 0.7997 (OUTLIER) cc_final: 0.7615 (mm110) REVERT: A 1144 GLU cc_start: 0.8109 (mm-30) cc_final: 0.7764 (mt-10) REVERT: B 218 GLN cc_start: 0.7554 (tp-100) cc_final: 0.7152 (tm-30) REVERT: B 586 ASP cc_start: 0.7540 (m-30) cc_final: 0.7162 (t0) REVERT: B 1004 LEU cc_start: 0.9197 (OUTLIER) cc_final: 0.8737 (tt) REVERT: C 45 SER cc_start: 0.8013 (p) cc_final: 0.7746 (t) REVERT: C 99 ASN cc_start: 0.6104 (t0) cc_final: 0.5643 (p0) REVERT: C 242 LEU cc_start: 0.8458 (OUTLIER) cc_final: 0.8004 (pp) REVERT: C 406 GLU cc_start: 0.7871 (mp0) cc_final: 0.7558 (mp0) REVERT: C 574 ASP cc_start: 0.7737 (t70) cc_final: 0.7518 (t0) REVERT: H 3 GLN cc_start: 0.8656 (mt0) cc_final: 0.8169 (mp10) REVERT: H 38 GLN cc_start: 0.6368 (tm-30) cc_final: 0.6110 (tm130) outliers start: 72 outliers final: 38 residues processed: 292 average time/residue: 2.2533 time to fit residues: 807.7327 Evaluate side-chains 258 residues out of total 3642 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 212 time to evaluate : 3.918 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain X residue 140 TYR Chi-restraints excluded: chain X residue 161 GLU Chi-restraints excluded: chain S residue 70 ASP Chi-restraints excluded: chain T residue 34 MET Chi-restraints excluded: chain A residue 204 TYR Chi-restraints excluded: chain A residue 215 ASP Chi-restraints excluded: chain A residue 216 LEU Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 399 SER Chi-restraints excluded: chain A residue 406 GLU Chi-restraints excluded: chain A residue 418 ILE Chi-restraints excluded: chain A residue 422 ASN Chi-restraints excluded: chain A residue 441 LEU Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 564 GLN Chi-restraints excluded: chain A residue 615 VAL Chi-restraints excluded: chain A residue 786 LYS Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain A residue 1145 LEU Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 131 CYS Chi-restraints excluded: chain B residue 331 ASN Chi-restraints excluded: chain B residue 529 LYS Chi-restraints excluded: chain B residue 547 THR Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 907 ASN Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1004 LEU Chi-restraints excluded: chain C residue 50 SER Chi-restraints excluded: chain C residue 51 THR Chi-restraints excluded: chain C residue 68 ILE Chi-restraints excluded: chain C residue 188 ASN Chi-restraints excluded: chain C residue 242 LEU Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 331 ASN Chi-restraints excluded: chain C residue 367 VAL Chi-restraints excluded: chain C residue 383 SER Chi-restraints excluded: chain C residue 519 HIS Chi-restraints excluded: chain C residue 603 ASN Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 977 LEU Chi-restraints excluded: chain H residue 32 TYR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 333 optimal weight: 0.6980 chunk 227 optimal weight: 0.9980 chunk 5 optimal weight: 1.9990 chunk 297 optimal weight: 1.9990 chunk 165 optimal weight: 1.9990 chunk 341 optimal weight: 0.9990 chunk 276 optimal weight: 5.9990 chunk 0 optimal weight: 30.0000 chunk 204 optimal weight: 0.0030 chunk 359 optimal weight: 1.9990 chunk 100 optimal weight: 5.9990 overall best weight: 0.9394 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: S 89 GLN ** A 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 613 GLN ** C 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7632 moved from start: 0.3541 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.062 34027 Z= 0.172 Angle : 0.534 6.610 46298 Z= 0.279 Chirality : 0.044 0.345 5441 Planarity : 0.004 0.045 5885 Dihedral : 6.686 59.743 5733 Min Nonbonded Distance : 1.958 Molprobity Statistics. All-atom Clashscore : 4.45 Ramachandran Plot: Outliers : 0.07 % Allowed : 4.82 % Favored : 95.11 % Rotamer: Outliers : 1.89 % Allowed : 11.53 % Favored : 86.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.63 % Cis-general : 0.08 % 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: -0.50 (0.13), residues: 4110 helix: 1.21 (0.19), residues: 751 sheet: -0.36 (0.15), residues: 1150 loop : -0.82 (0.13), residues: 2209 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 104 HIS 0.006 0.001 HIS H 164 PHE 0.026 0.001 PHE B 400 TYR 0.019 0.001 TYR C 170 ARG 0.006 0.000 ARG T 100 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8220 Ramachandran restraints generated. 4110 Oldfield, 0 Emsley, 4110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8220 Ramachandran restraints generated. 4110 Oldfield, 0 Emsley, 4110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 293 residues out of total 3642 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 224 time to evaluate : 4.077 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: X 36 TYR cc_start: 0.6556 (m-80) cc_final: 0.6148 (m-80) REVERT: X 161 GLU cc_start: 0.0962 (OUTLIER) cc_final: 0.0155 (tm-30) REVERT: X 195 GLU cc_start: 0.7842 (mt-10) cc_final: 0.7303 (tp30) REVERT: S 60 ASP cc_start: 0.7009 (p0) cc_final: 0.6127 (t0) REVERT: S 140 TYR cc_start: 0.4572 (t80) cc_final: 0.4005 (t80) REVERT: S 142 ARG cc_start: 0.6499 (ptm-80) cc_final: 0.6086 (ptp90) REVERT: S 161 GLU cc_start: 0.4309 (tt0) cc_final: 0.4063 (tt0) REVERT: T 35 HIS cc_start: 0.6280 (m-70) cc_final: 0.5744 (m-70) REVERT: T 47 TRP cc_start: 0.7008 (t60) cc_final: 0.6524 (t60) REVERT: T 52 ASP cc_start: 0.6604 (t0) cc_final: 0.5929 (m-30) REVERT: T 144 ASP cc_start: 0.7420 (m-30) cc_final: 0.6380 (p0) REVERT: T 212 GLU cc_start: 0.4684 (pm20) cc_final: 0.4441 (pm20) REVERT: A 237 ARG cc_start: 0.6476 (mtt90) cc_final: 0.5800 (mtp-110) REVERT: A 399 SER cc_start: 0.8198 (OUTLIER) cc_final: 0.7795 (p) REVERT: A 406 GLU cc_start: 0.7834 (OUTLIER) cc_final: 0.7358 (mp0) REVERT: A 422 ASN cc_start: 0.8527 (OUTLIER) cc_final: 0.8259 (p0) REVERT: A 453 TYR cc_start: 0.7691 (p90) cc_final: 0.7127 (p90) REVERT: A 564 GLN cc_start: 0.7983 (OUTLIER) cc_final: 0.7624 (mm110) REVERT: A 1144 GLU cc_start: 0.8124 (mm-30) cc_final: 0.7757 (mt-10) REVERT: B 218 GLN cc_start: 0.7454 (tp-100) cc_final: 0.7132 (tm-30) REVERT: B 586 ASP cc_start: 0.7399 (m-30) cc_final: 0.7124 (t0) REVERT: B 907 ASN cc_start: 0.8515 (OUTLIER) cc_final: 0.8249 (m-40) REVERT: B 950 ASP cc_start: 0.7907 (m-30) cc_final: 0.7487 (m-30) REVERT: B 1004 LEU cc_start: 0.9191 (OUTLIER) cc_final: 0.8742 (tt) REVERT: C 45 SER cc_start: 0.7966 (p) cc_final: 0.7712 (t) REVERT: C 97 LYS cc_start: 0.7273 (mttt) cc_final: 0.6933 (mppt) REVERT: C 99 ASN cc_start: 0.6160 (t0) cc_final: 0.5661 (p0) REVERT: C 117 LEU cc_start: 0.7602 (tp) cc_final: 0.7370 (tt) REVERT: C 378 LYS cc_start: 0.8024 (mtmm) cc_final: 0.7654 (pttm) REVERT: C 403 ARG cc_start: 0.6684 (mtm-85) cc_final: 0.6440 (mtm-85) REVERT: C 406 GLU cc_start: 0.7772 (mp0) cc_final: 0.7401 (mp0) REVERT: H 3 GLN cc_start: 0.8645 (mt0) cc_final: 0.8158 (mp10) REVERT: H 38 GLN cc_start: 0.6367 (tm-30) cc_final: 0.6148 (tm130) outliers start: 69 outliers final: 31 residues processed: 278 average time/residue: 2.2711 time to fit residues: 775.9034 Evaluate side-chains 244 residues out of total 3642 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 206 time to evaluate : 3.872 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain X residue 94 SER Chi-restraints excluded: chain X residue 140 TYR Chi-restraints excluded: chain X residue 161 GLU Chi-restraints excluded: chain A residue 191 GLU Chi-restraints excluded: chain A residue 204 TYR Chi-restraints excluded: chain A residue 216 LEU Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 399 SER Chi-restraints excluded: chain A residue 406 GLU Chi-restraints excluded: chain A residue 418 ILE Chi-restraints excluded: chain A residue 422 ASN Chi-restraints excluded: chain A residue 441 LEU Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 564 GLN Chi-restraints excluded: chain A residue 615 VAL Chi-restraints excluded: chain A residue 745 ASP Chi-restraints excluded: chain A residue 786 LYS Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain A residue 1145 LEU Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 131 CYS Chi-restraints excluded: chain B residue 331 ASN Chi-restraints excluded: chain B residue 529 LYS Chi-restraints excluded: chain B residue 547 THR Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 907 ASN Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1004 LEU Chi-restraints excluded: chain C residue 50 SER Chi-restraints excluded: chain C residue 68 ILE Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 331 ASN Chi-restraints excluded: chain C residue 383 SER Chi-restraints excluded: chain C residue 603 ASN Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain H residue 32 TYR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 134 optimal weight: 0.5980 chunk 360 optimal weight: 2.9990 chunk 79 optimal weight: 9.9990 chunk 234 optimal weight: 3.9990 chunk 98 optimal weight: 4.9990 chunk 400 optimal weight: 4.9990 chunk 332 optimal weight: 0.9980 chunk 185 optimal weight: 4.9990 chunk 33 optimal weight: 40.0000 chunk 132 optimal weight: 3.9990 chunk 210 optimal weight: 5.9990 overall best weight: 2.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Y 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 27 GLN S 89 GLN ** A 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 613 GLN ** A1098 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 99 ASN B 613 GLN ** C 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7686 moved from start: 0.3716 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.079 34027 Z= 0.346 Angle : 0.571 6.613 46298 Z= 0.300 Chirality : 0.045 0.343 5441 Planarity : 0.004 0.048 5885 Dihedral : 6.646 59.095 5725 Min Nonbonded Distance : 1.986 Molprobity Statistics. All-atom Clashscore : 5.06 Ramachandran Plot: Outliers : 0.07 % Allowed : 5.45 % Favored : 94.48 % Rotamer: Outliers : 1.98 % Allowed : 11.75 % Favored : 86.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.63 % Cis-general : 0.08 % 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: -0.67 (0.13), residues: 4110 helix: 1.02 (0.19), residues: 754 sheet: -0.47 (0.14), residues: 1147 loop : -0.91 (0.13), residues: 2209 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 104 HIS 0.005 0.001 HIS B1064 PHE 0.029 0.002 PHE B 400 TYR 0.021 0.001 TYR A 269 ARG 0.005 0.001 ARG Y 100 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8220 Ramachandran restraints generated. 4110 Oldfield, 0 Emsley, 4110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8220 Ramachandran restraints generated. 4110 Oldfield, 0 Emsley, 4110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 281 residues out of total 3642 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 209 time to evaluate : 3.982 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: X 36 TYR cc_start: 0.6535 (m-80) cc_final: 0.6156 (m-80) REVERT: X 161 GLU cc_start: 0.0997 (OUTLIER) cc_final: 0.0202 (tm-30) REVERT: X 195 GLU cc_start: 0.7737 (mt-10) cc_final: 0.7250 (tp30) REVERT: Y 11 VAL cc_start: 0.7916 (t) cc_final: 0.7639 (m) REVERT: S 60 ASP cc_start: 0.7226 (p0) cc_final: 0.6390 (t0) REVERT: S 89 GLN cc_start: 0.6182 (OUTLIER) cc_final: 0.5834 (pp30) REVERT: S 142 ARG cc_start: 0.6600 (ptm-80) cc_final: 0.6274 (ptp90) REVERT: T 47 TRP cc_start: 0.7074 (t60) cc_final: 0.6558 (t60) REVERT: T 52 ASP cc_start: 0.6707 (t0) cc_final: 0.5941 (m-30) REVERT: T 80 MET cc_start: 0.7573 (tmt) cc_final: 0.7350 (tmt) REVERT: T 144 ASP cc_start: 0.7421 (m-30) cc_final: 0.6369 (p0) REVERT: T 212 GLU cc_start: 0.4698 (pm20) cc_final: 0.4426 (pm20) REVERT: A 215 ASP cc_start: 0.5232 (m-30) cc_final: 0.4999 (m-30) REVERT: A 237 ARG cc_start: 0.6502 (mtt90) cc_final: 0.5863 (mtp-110) REVERT: A 399 SER cc_start: 0.8194 (OUTLIER) cc_final: 0.7780 (p) REVERT: A 422 ASN cc_start: 0.8587 (OUTLIER) cc_final: 0.8272 (p0) REVERT: A 453 TYR cc_start: 0.7727 (p90) cc_final: 0.7197 (p90) REVERT: A 564 GLN cc_start: 0.8019 (OUTLIER) cc_final: 0.7520 (mm110) REVERT: A 1144 GLU cc_start: 0.8066 (mm-30) cc_final: 0.7659 (mt-10) REVERT: B 218 GLN cc_start: 0.7646 (tp-100) cc_final: 0.7358 (tm-30) REVERT: B 586 ASP cc_start: 0.7523 (m-30) cc_final: 0.7163 (t0) REVERT: B 907 ASN cc_start: 0.8539 (OUTLIER) cc_final: 0.8280 (m-40) REVERT: B 1004 LEU cc_start: 0.9235 (OUTLIER) cc_final: 0.8767 (tt) REVERT: C 117 LEU cc_start: 0.7652 (tp) cc_final: 0.7421 (tt) REVERT: C 242 LEU cc_start: 0.8513 (OUTLIER) cc_final: 0.7948 (pp) REVERT: C 378 LYS cc_start: 0.8058 (mtmm) cc_final: 0.7659 (pttm) REVERT: C 421 TYR cc_start: 0.4536 (OUTLIER) cc_final: 0.4264 (m-80) REVERT: C 422 ASN cc_start: 0.7513 (OUTLIER) cc_final: 0.7292 (p0) REVERT: C 776 LYS cc_start: 0.8588 (tttt) cc_final: 0.8376 (tttm) REVERT: H 3 GLN cc_start: 0.8670 (mt0) cc_final: 0.8208 (mp10) REVERT: H 38 GLN cc_start: 0.6293 (tm-30) cc_final: 0.6060 (tm130) outliers start: 72 outliers final: 36 residues processed: 267 average time/residue: 2.2710 time to fit residues: 742.7885 Evaluate side-chains 243 residues out of total 3642 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 197 time to evaluate : 3.973 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain X residue 94 SER Chi-restraints excluded: chain X residue 140 TYR Chi-restraints excluded: chain X residue 161 GLU Chi-restraints excluded: chain S residue 70 ASP Chi-restraints excluded: chain S residue 89 GLN Chi-restraints excluded: chain A residue 191 GLU Chi-restraints excluded: chain A residue 204 TYR Chi-restraints excluded: chain A residue 216 LEU Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 399 SER Chi-restraints excluded: chain A residue 418 ILE Chi-restraints excluded: chain A residue 422 ASN Chi-restraints excluded: chain A residue 441 LEU Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 564 GLN Chi-restraints excluded: chain A residue 615 VAL Chi-restraints excluded: chain A residue 745 ASP Chi-restraints excluded: chain A residue 786 LYS Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain A residue 1145 LEU Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 131 CYS Chi-restraints excluded: chain B residue 331 ASN Chi-restraints excluded: chain B residue 529 LYS Chi-restraints excluded: chain B residue 547 THR Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 907 ASN Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1004 LEU Chi-restraints excluded: chain C residue 50 SER Chi-restraints excluded: chain C residue 51 THR Chi-restraints excluded: chain C residue 68 ILE Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 242 LEU Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 367 VAL Chi-restraints excluded: chain C residue 383 SER Chi-restraints excluded: chain C residue 421 TYR Chi-restraints excluded: chain C residue 422 ASN Chi-restraints excluded: chain C residue 603 ASN Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 1100 THR Chi-restraints excluded: chain H residue 32 TYR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 386 optimal weight: 30.0000 chunk 45 optimal weight: 10.0000 chunk 228 optimal weight: 2.9990 chunk 292 optimal weight: 6.9990 chunk 226 optimal weight: 1.9990 chunk 337 optimal weight: 1.9990 chunk 223 optimal weight: 3.9990 chunk 399 optimal weight: 5.9990 chunk 249 optimal weight: 1.9990 chunk 243 optimal weight: 0.7980 chunk 184 optimal weight: 3.9990 overall best weight: 1.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Y 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 89 GLN ** A 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 613 GLN ** B 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7677 moved from start: 0.3822 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 34027 Z= 0.277 Angle : 0.553 7.303 46298 Z= 0.289 Chirality : 0.044 0.334 5441 Planarity : 0.004 0.049 5885 Dihedral : 6.519 59.646 5725 Min Nonbonded Distance : 1.987 Molprobity Statistics. All-atom Clashscore : 5.24 Ramachandran Plot: Outliers : 0.07 % Allowed : 5.21 % Favored : 94.72 % Rotamer: Outliers : 2.00 % Allowed : 11.94 % Favored : 86.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.63 % Cis-general : 0.08 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.69 (0.13), residues: 4110 helix: 0.92 (0.19), residues: 771 sheet: -0.46 (0.15), residues: 1147 loop : -0.92 (0.13), residues: 2192 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A 104 HIS 0.004 0.001 HIS A 207 PHE 0.031 0.001 PHE B 400 TYR 0.021 0.001 TYR C 170 ARG 0.006 0.000 ARG T 100 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8220 Ramachandran restraints generated. 4110 Oldfield, 0 Emsley, 4110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8220 Ramachandran restraints generated. 4110 Oldfield, 0 Emsley, 4110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 282 residues out of total 3642 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 73 poor density : 209 time to evaluate : 4.007 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: X 161 GLU cc_start: 0.0996 (OUTLIER) cc_final: 0.0230 (tm-30) REVERT: X 195 GLU cc_start: 0.7629 (mt-10) cc_final: 0.7168 (tp30) REVERT: Y 53 GLU cc_start: 0.7335 (OUTLIER) cc_final: 0.7130 (tt0) REVERT: S 60 ASP cc_start: 0.7168 (p0) cc_final: 0.6341 (t0) REVERT: S 142 ARG cc_start: 0.6517 (ptm-80) cc_final: 0.6230 (ptp90) REVERT: T 47 TRP cc_start: 0.7160 (t60) cc_final: 0.6664 (t60) REVERT: T 52 ASP cc_start: 0.6627 (t0) cc_final: 0.5905 (m-30) REVERT: T 80 MET cc_start: 0.7559 (tmt) cc_final: 0.7340 (tmt) REVERT: T 144 ASP cc_start: 0.7421 (m-30) cc_final: 0.6380 (p0) REVERT: T 212 GLU cc_start: 0.4789 (pm20) cc_final: 0.4502 (pm20) REVERT: A 215 ASP cc_start: 0.5279 (m-30) cc_final: 0.5016 (m-30) REVERT: A 237 ARG cc_start: 0.6489 (mtt90) cc_final: 0.5772 (mtp-110) REVERT: A 399 SER cc_start: 0.8190 (OUTLIER) cc_final: 0.7801 (p) REVERT: A 422 ASN cc_start: 0.8591 (OUTLIER) cc_final: 0.8272 (p0) REVERT: A 453 TYR cc_start: 0.7735 (p90) cc_final: 0.7286 (p90) REVERT: A 564 GLN cc_start: 0.8022 (OUTLIER) cc_final: 0.7598 (mm110) REVERT: A 1144 GLU cc_start: 0.8036 (mm-30) cc_final: 0.7619 (mt-10) REVERT: B 218 GLN cc_start: 0.7592 (tp-100) cc_final: 0.7235 (tm-30) REVERT: B 586 ASP cc_start: 0.7495 (m-30) cc_final: 0.7165 (t0) REVERT: B 907 ASN cc_start: 0.8513 (OUTLIER) cc_final: 0.8254 (m-40) REVERT: B 1004 LEU cc_start: 0.9219 (OUTLIER) cc_final: 0.8766 (tt) REVERT: C 117 LEU cc_start: 0.7657 (tp) cc_final: 0.7432 (tt) REVERT: C 378 LYS cc_start: 0.7993 (mtmm) cc_final: 0.7604 (pttm) REVERT: C 421 TYR cc_start: 0.4540 (OUTLIER) cc_final: 0.4251 (m-80) REVERT: C 776 LYS cc_start: 0.8577 (tttt) cc_final: 0.8373 (tttm) REVERT: H 3 GLN cc_start: 0.8668 (mt0) cc_final: 0.8205 (mp10) REVERT: H 38 GLN cc_start: 0.6287 (tm-30) cc_final: 0.6035 (tm130) REVERT: L 142 ARG cc_start: 0.7341 (ptt180) cc_final: 0.7104 (ptt180) outliers start: 73 outliers final: 45 residues processed: 263 average time/residue: 2.2924 time to fit residues: 740.7459 Evaluate side-chains 247 residues out of total 3642 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 53 poor density : 194 time to evaluate : 3.895 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain X residue 89 GLN Chi-restraints excluded: chain X residue 94 SER Chi-restraints excluded: chain X residue 107 LYS Chi-restraints excluded: chain X residue 140 TYR Chi-restraints excluded: chain X residue 161 GLU Chi-restraints excluded: chain Y residue 53 GLU Chi-restraints excluded: chain S residue 89 GLN Chi-restraints excluded: chain A residue 191 GLU Chi-restraints excluded: chain A residue 204 TYR Chi-restraints excluded: chain A residue 216 LEU Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 399 SER Chi-restraints excluded: chain A residue 418 ILE Chi-restraints excluded: chain A residue 422 ASN Chi-restraints excluded: chain A residue 441 LEU Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 556 ASN Chi-restraints excluded: chain A residue 564 GLN Chi-restraints excluded: chain A residue 615 VAL Chi-restraints excluded: chain A residue 745 ASP Chi-restraints excluded: chain A residue 786 LYS Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain A residue 1145 LEU Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 131 CYS Chi-restraints excluded: chain B residue 331 ASN Chi-restraints excluded: chain B residue 529 LYS Chi-restraints excluded: chain B residue 547 THR Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 907 ASN Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1004 LEU Chi-restraints excluded: chain C residue 50 SER Chi-restraints excluded: chain C residue 51 THR Chi-restraints excluded: chain C residue 52 GLN Chi-restraints excluded: chain C residue 68 ILE Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 331 ASN Chi-restraints excluded: chain C residue 367 VAL Chi-restraints excluded: chain C residue 383 SER Chi-restraints excluded: chain C residue 421 TYR Chi-restraints excluded: chain C residue 603 ASN Chi-restraints excluded: chain C residue 719 THR Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 825 LYS Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 1100 THR Chi-restraints excluded: chain H residue 32 TYR Chi-restraints excluded: chain H residue 48 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 246 optimal weight: 2.9990 chunk 159 optimal weight: 1.9990 chunk 238 optimal weight: 1.9990 chunk 120 optimal weight: 10.0000 chunk 78 optimal weight: 10.0000 chunk 77 optimal weight: 20.0000 chunk 253 optimal weight: 0.9980 chunk 271 optimal weight: 0.8980 chunk 197 optimal weight: 2.9990 chunk 37 optimal weight: 7.9990 chunk 313 optimal weight: 10.0000 overall best weight: 1.7786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Y 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 89 GLN ** A 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 613 GLN ** B 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 87 ASN ** C 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7674 moved from start: 0.3924 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.177 34027 Z= 0.278 Angle : 0.551 7.988 46298 Z= 0.288 Chirality : 0.044 0.328 5441 Planarity : 0.004 0.049 5885 Dihedral : 6.412 59.956 5725 Min Nonbonded Distance : 1.983 Molprobity Statistics. All-atom Clashscore : 5.35 Ramachandran Plot: Outliers : 0.07 % Allowed : 5.35 % Favored : 94.57 % Rotamer: Outliers : 1.76 % Allowed : 12.25 % Favored : 86.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.63 % Cis-general : 0.08 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.66 (0.13), residues: 4110 helix: 0.96 (0.19), residues: 759 sheet: -0.45 (0.15), residues: 1154 loop : -0.89 (0.13), residues: 2197 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A 104 HIS 0.004 0.001 HIS H 164 PHE 0.035 0.001 PHE B 400 TYR 0.021 0.001 TYR C 170 ARG 0.006 0.000 ARG T 100 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8220 Ramachandran restraints generated. 4110 Oldfield, 0 Emsley, 4110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8220 Ramachandran restraints generated. 4110 Oldfield, 0 Emsley, 4110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 267 residues out of total 3642 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 64 poor density : 203 time to evaluate : 3.980 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: X 161 GLU cc_start: 0.1000 (OUTLIER) cc_final: 0.0232 (tm-30) REVERT: X 195 GLU cc_start: 0.7610 (mt-10) cc_final: 0.7170 (tp30) REVERT: S 60 ASP cc_start: 0.7148 (p0) cc_final: 0.6356 (t0) REVERT: S 142 ARG cc_start: 0.6510 (ptm-80) cc_final: 0.6223 (ptp90) REVERT: T 35 HIS cc_start: 0.6300 (m-70) cc_final: 0.5332 (m-70) REVERT: T 47 TRP cc_start: 0.7185 (t60) cc_final: 0.6478 (t60) REVERT: T 52 ASP cc_start: 0.6603 (t0) cc_final: 0.5897 (m-30) REVERT: T 80 MET cc_start: 0.7508 (tmt) cc_final: 0.7286 (tmt) REVERT: T 144 ASP cc_start: 0.7338 (m-30) cc_final: 0.7051 (m-30) REVERT: T 212 GLU cc_start: 0.4790 (pm20) cc_final: 0.4504 (pm20) REVERT: A 215 ASP cc_start: 0.5304 (m-30) cc_final: 0.5010 (m-30) REVERT: A 237 ARG cc_start: 0.6459 (mtt90) cc_final: 0.5845 (mtp-110) REVERT: A 399 SER cc_start: 0.8194 (OUTLIER) cc_final: 0.7814 (p) REVERT: A 422 ASN cc_start: 0.8611 (OUTLIER) cc_final: 0.8275 (p0) REVERT: A 453 TYR cc_start: 0.7792 (p90) cc_final: 0.7388 (p90) REVERT: A 564 GLN cc_start: 0.8018 (OUTLIER) cc_final: 0.7620 (mm110) REVERT: A 1144 GLU cc_start: 0.8020 (mm-30) cc_final: 0.7601 (mt-10) REVERT: B 218 GLN cc_start: 0.7615 (tp-100) cc_final: 0.7295 (tm-30) REVERT: B 586 ASP cc_start: 0.7517 (m-30) cc_final: 0.7161 (t0) REVERT: B 907 ASN cc_start: 0.8519 (OUTLIER) cc_final: 0.8239 (m-40) REVERT: B 1004 LEU cc_start: 0.9229 (OUTLIER) cc_final: 0.8737 (tt) REVERT: C 242 LEU cc_start: 0.8470 (OUTLIER) cc_final: 0.8251 (pp) REVERT: C 378 LYS cc_start: 0.8003 (mtmm) cc_final: 0.7600 (pttm) REVERT: C 403 ARG cc_start: 0.6712 (mtm-85) cc_final: 0.6493 (mtm110) REVERT: C 421 TYR cc_start: 0.4544 (OUTLIER) cc_final: 0.4272 (m-80) REVERT: C 776 LYS cc_start: 0.8570 (tttt) cc_final: 0.8369 (tttm) REVERT: H 3 GLN cc_start: 0.8681 (mt0) cc_final: 0.8209 (mp10) REVERT: H 38 GLN cc_start: 0.6284 (tm-30) cc_final: 0.6035 (tm130) outliers start: 64 outliers final: 47 residues processed: 255 average time/residue: 2.2838 time to fit residues: 716.1015 Evaluate side-chains 248 residues out of total 3642 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 193 time to evaluate : 3.875 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain X residue 89 GLN Chi-restraints excluded: chain X residue 94 SER Chi-restraints excluded: chain X residue 107 LYS Chi-restraints excluded: chain X residue 140 TYR Chi-restraints excluded: chain X residue 161 GLU Chi-restraints excluded: chain S residue 70 ASP Chi-restraints excluded: chain S residue 89 GLN Chi-restraints excluded: chain A residue 191 GLU Chi-restraints excluded: chain A residue 204 TYR Chi-restraints excluded: chain A residue 216 LEU Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 399 SER Chi-restraints excluded: chain A residue 418 ILE Chi-restraints excluded: chain A residue 422 ASN Chi-restraints excluded: chain A residue 441 LEU Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 564 GLN Chi-restraints excluded: chain A residue 615 VAL Chi-restraints excluded: chain A residue 786 LYS Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain A residue 1145 LEU Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 131 CYS Chi-restraints excluded: chain B residue 331 ASN Chi-restraints excluded: chain B residue 510 VAL Chi-restraints excluded: chain B residue 529 LYS Chi-restraints excluded: chain B residue 547 THR Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 907 ASN Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1004 LEU Chi-restraints excluded: chain C residue 50 SER Chi-restraints excluded: chain C residue 51 THR Chi-restraints excluded: chain C residue 52 GLN Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 242 LEU Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 331 ASN Chi-restraints excluded: chain C residue 367 VAL Chi-restraints excluded: chain C residue 383 SER Chi-restraints excluded: chain C residue 421 TYR Chi-restraints excluded: chain C residue 603 ASN Chi-restraints excluded: chain C residue 719 THR Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 825 LYS Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 1100 THR Chi-restraints excluded: chain H residue 32 TYR Chi-restraints excluded: chain L residue 187 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 362 optimal weight: 0.7980 chunk 382 optimal weight: 10.0000 chunk 348 optimal weight: 0.4980 chunk 371 optimal weight: 0.0870 chunk 223 optimal weight: 3.9990 chunk 161 optimal weight: 1.9990 chunk 291 optimal weight: 3.9990 chunk 114 optimal weight: 5.9990 chunk 336 optimal weight: 2.9990 chunk 351 optimal weight: 1.9990 chunk 370 optimal weight: 0.9990 overall best weight: 0.8762 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Y 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 89 GLN ** A 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 613 GLN B 314 GLN B 957 GLN ** C 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7652 moved from start: 0.3970 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.128 34027 Z= 0.189 Angle : 0.530 7.207 46298 Z= 0.277 Chirality : 0.044 0.323 5441 Planarity : 0.004 0.049 5885 Dihedral : 6.232 59.608 5725 Min Nonbonded Distance : 1.989 Molprobity Statistics. All-atom Clashscore : 5.23 Ramachandran Plot: Outliers : 0.07 % Allowed : 5.06 % Favored : 94.87 % Rotamer: Outliers : 1.57 % Allowed : 12.63 % Favored : 85.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.63 % Cis-general : 0.08 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.52 (0.13), residues: 4110 helix: 1.11 (0.19), residues: 758 sheet: -0.37 (0.15), residues: 1151 loop : -0.81 (0.13), residues: 2201 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP A 104 HIS 0.004 0.001 HIS H 164 PHE 0.033 0.001 PHE B 400 TYR 0.021 0.001 TYR B 170 ARG 0.006 0.000 ARG T 100 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8220 Ramachandran restraints generated. 4110 Oldfield, 0 Emsley, 4110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8220 Ramachandran restraints generated. 4110 Oldfield, 0 Emsley, 4110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 256 residues out of total 3642 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 199 time to evaluate : 3.951 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: X 161 GLU cc_start: 0.0993 (OUTLIER) cc_final: 0.0252 (tm-30) REVERT: X 195 GLU cc_start: 0.7686 (mt-10) cc_final: 0.7196 (tp30) REVERT: S 60 ASP cc_start: 0.7134 (p0) cc_final: 0.6350 (t0) REVERT: S 89 GLN cc_start: 0.4490 (OUTLIER) cc_final: 0.4225 (pp30) REVERT: T 35 HIS cc_start: 0.6183 (m-70) cc_final: 0.5181 (m-70) REVERT: T 47 TRP cc_start: 0.7172 (t60) cc_final: 0.6407 (t60) REVERT: T 52 ASP cc_start: 0.6542 (t0) cc_final: 0.5870 (m-30) REVERT: T 80 MET cc_start: 0.7494 (tmt) cc_final: 0.7282 (tmt) REVERT: T 212 GLU cc_start: 0.4828 (pm20) cc_final: 0.4560 (pm20) REVERT: A 102 ARG cc_start: 0.5722 (mtm-85) cc_final: 0.5516 (mtm-85) REVERT: A 215 ASP cc_start: 0.5175 (m-30) cc_final: 0.4919 (m-30) REVERT: A 237 ARG cc_start: 0.6406 (mtt90) cc_final: 0.5726 (mtp-110) REVERT: A 399 SER cc_start: 0.8215 (OUTLIER) cc_final: 0.7937 (p) REVERT: A 422 ASN cc_start: 0.8593 (OUTLIER) cc_final: 0.8246 (p0) REVERT: A 453 TYR cc_start: 0.7793 (p90) cc_final: 0.7423 (p90) REVERT: A 564 GLN cc_start: 0.7937 (OUTLIER) cc_final: 0.7547 (mm110) REVERT: A 1144 GLU cc_start: 0.8005 (mm-30) cc_final: 0.7586 (mt-10) REVERT: B 218 GLN cc_start: 0.7546 (tp-100) cc_final: 0.7215 (tm-30) REVERT: B 586 ASP cc_start: 0.7420 (m-30) cc_final: 0.7144 (t0) REVERT: B 907 ASN cc_start: 0.8492 (OUTLIER) cc_final: 0.8221 (m-40) REVERT: B 1004 LEU cc_start: 0.9196 (OUTLIER) cc_final: 0.8698 (tt) REVERT: C 117 LEU cc_start: 0.7635 (tp) cc_final: 0.7327 (tt) REVERT: C 242 LEU cc_start: 0.8401 (OUTLIER) cc_final: 0.8187 (pp) REVERT: C 403 ARG cc_start: 0.6680 (mtm-85) cc_final: 0.6406 (mtm110) REVERT: C 421 TYR cc_start: 0.4468 (OUTLIER) cc_final: 0.4220 (m-80) REVERT: H 3 GLN cc_start: 0.8679 (mt0) cc_final: 0.8207 (mp10) REVERT: H 38 GLN cc_start: 0.6260 (tm-30) cc_final: 0.6011 (tm130) outliers start: 57 outliers final: 36 residues processed: 244 average time/residue: 2.4219 time to fit residues: 731.3514 Evaluate side-chains 234 residues out of total 3642 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 189 time to evaluate : 3.870 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain X residue 89 GLN Chi-restraints excluded: chain X residue 94 SER Chi-restraints excluded: chain X residue 140 TYR Chi-restraints excluded: chain X residue 161 GLU Chi-restraints excluded: chain S residue 89 GLN Chi-restraints excluded: chain A residue 191 GLU Chi-restraints excluded: chain A residue 204 TYR Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 399 SER Chi-restraints excluded: chain A residue 418 ILE Chi-restraints excluded: chain A residue 422 ASN Chi-restraints excluded: chain A residue 441 LEU Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 564 GLN Chi-restraints excluded: chain A residue 615 VAL Chi-restraints excluded: chain A residue 786 LYS Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain A residue 1145 LEU Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 131 CYS Chi-restraints excluded: chain B residue 331 ASN Chi-restraints excluded: chain B residue 510 VAL Chi-restraints excluded: chain B residue 529 LYS Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 907 ASN Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1004 LEU Chi-restraints excluded: chain C residue 50 SER Chi-restraints excluded: chain C residue 68 ILE Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 242 LEU Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 331 ASN Chi-restraints excluded: chain C residue 383 SER Chi-restraints excluded: chain C residue 421 TYR Chi-restraints excluded: chain C residue 603 ASN Chi-restraints excluded: chain C residue 745 ASP Chi-restraints excluded: chain C residue 791 THR Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 1100 THR Chi-restraints excluded: chain H residue 32 TYR Chi-restraints excluded: chain L residue 187 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 244 optimal weight: 1.9990 chunk 393 optimal weight: 0.7980 chunk 239 optimal weight: 0.8980 chunk 186 optimal weight: 7.9990 chunk 273 optimal weight: 0.8980 chunk 412 optimal weight: 20.0000 chunk 379 optimal weight: 8.9990 chunk 328 optimal weight: 0.6980 chunk 34 optimal weight: 40.0000 chunk 253 optimal weight: 1.9990 chunk 201 optimal weight: 0.7980 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: S 89 GLN ** A 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 613 GLN B 394 ASN ** C 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7646 moved from start: 0.4058 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.100 34027 Z= 0.180 Angle : 0.526 7.642 46298 Z= 0.274 Chirality : 0.044 0.314 5441 Planarity : 0.004 0.067 5885 Dihedral : 6.076 59.242 5725 Min Nonbonded Distance : 1.979 Molprobity Statistics. All-atom Clashscore : 5.21 Ramachandran Plot: Outliers : 0.10 % Allowed : 5.06 % Favored : 94.84 % Rotamer: Outliers : 1.43 % Allowed : 12.88 % Favored : 85.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.63 % Cis-general : 0.08 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.44 (0.13), residues: 4110 helix: 1.23 (0.20), residues: 759 sheet: -0.34 (0.15), residues: 1157 loop : -0.77 (0.13), residues: 2194 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP A 104 HIS 0.004 0.001 HIS H 164 PHE 0.032 0.001 PHE B 400 TYR 0.023 0.001 TYR C 170 ARG 0.008 0.000 ARG L 24 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8220 Ramachandran restraints generated. 4110 Oldfield, 0 Emsley, 4110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8220 Ramachandran restraints generated. 4110 Oldfield, 0 Emsley, 4110 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 255 residues out of total 3642 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 52 poor density : 203 time to evaluate : 3.935 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: X 161 GLU cc_start: 0.0995 (OUTLIER) cc_final: 0.0280 (tm-30) REVERT: X 195 GLU cc_start: 0.7541 (mt-10) cc_final: 0.7129 (tp30) REVERT: S 60 ASP cc_start: 0.7129 (p0) cc_final: 0.6347 (t0) REVERT: T 35 HIS cc_start: 0.6040 (m-70) cc_final: 0.5606 (m-70) REVERT: T 52 ASP cc_start: 0.6512 (t0) cc_final: 0.5852 (m-30) REVERT: T 212 GLU cc_start: 0.4722 (pm20) cc_final: 0.4481 (pm20) REVERT: A 102 ARG cc_start: 0.5769 (mtm-85) cc_final: 0.5556 (mtm-85) REVERT: A 215 ASP cc_start: 0.5185 (m-30) cc_final: 0.4911 (m-30) REVERT: A 237 ARG cc_start: 0.6404 (mtt90) cc_final: 0.5727 (mtp-110) REVERT: A 399 SER cc_start: 0.8219 (OUTLIER) cc_final: 0.7963 (p) REVERT: A 422 ASN cc_start: 0.8599 (OUTLIER) cc_final: 0.8251 (p0) REVERT: A 453 TYR cc_start: 0.7806 (p90) cc_final: 0.7483 (p90) REVERT: A 564 GLN cc_start: 0.7973 (OUTLIER) cc_final: 0.7591 (mm110) REVERT: A 1144 GLU cc_start: 0.8012 (mm-30) cc_final: 0.7603 (mt-10) REVERT: B 218 GLN cc_start: 0.7536 (tp-100) cc_final: 0.7250 (tm-30) REVERT: B 586 ASP cc_start: 0.7372 (m-30) cc_final: 0.7120 (t0) REVERT: B 907 ASN cc_start: 0.8496 (OUTLIER) cc_final: 0.8238 (m-40) REVERT: B 1004 LEU cc_start: 0.9195 (OUTLIER) cc_final: 0.8703 (tt) REVERT: C 117 LEU cc_start: 0.7707 (tp) cc_final: 0.7416 (tt) REVERT: C 242 LEU cc_start: 0.8379 (OUTLIER) cc_final: 0.8097 (pp) REVERT: C 403 ARG cc_start: 0.6658 (mtm-85) cc_final: 0.6400 (mtm110) REVERT: C 421 TYR cc_start: 0.4293 (OUTLIER) cc_final: 0.4065 (m-80) REVERT: H 3 GLN cc_start: 0.8685 (mt0) cc_final: 0.8191 (mp10) REVERT: H 38 GLN cc_start: 0.6260 (tm-30) cc_final: 0.6011 (tm130) outliers start: 52 outliers final: 39 residues processed: 244 average time/residue: 2.2494 time to fit residues: 673.5734 Evaluate side-chains 243 residues out of total 3642 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 196 time to evaluate : 3.822 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain X residue 89 GLN Chi-restraints excluded: chain X residue 94 SER Chi-restraints excluded: chain X residue 140 TYR Chi-restraints excluded: chain X residue 161 GLU Chi-restraints excluded: chain S residue 70 ASP Chi-restraints excluded: chain S residue 89 GLN Chi-restraints excluded: chain A residue 131 CYS Chi-restraints excluded: chain A residue 204 TYR Chi-restraints excluded: chain A residue 216 LEU Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 399 SER Chi-restraints excluded: chain A residue 418 ILE Chi-restraints excluded: chain A residue 422 ASN Chi-restraints excluded: chain A residue 441 LEU Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 564 GLN Chi-restraints excluded: chain A residue 615 VAL Chi-restraints excluded: chain A residue 786 LYS Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain A residue 1145 LEU Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 131 CYS Chi-restraints excluded: chain B residue 331 ASN Chi-restraints excluded: chain B residue 510 VAL Chi-restraints excluded: chain B residue 529 LYS Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 894 LEU Chi-restraints excluded: chain B residue 907 ASN Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1004 LEU Chi-restraints excluded: chain C residue 50 SER Chi-restraints excluded: chain C residue 68 ILE Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 242 LEU Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 331 ASN Chi-restraints excluded: chain C residue 383 SER Chi-restraints excluded: chain C residue 421 TYR Chi-restraints excluded: chain C residue 603 ASN Chi-restraints excluded: chain C residue 791 THR Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 1100 THR Chi-restraints excluded: chain H residue 32 TYR Chi-restraints excluded: chain L residue 187 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 260 optimal weight: 0.9990 chunk 349 optimal weight: 0.9980 chunk 100 optimal weight: 2.9990 chunk 302 optimal weight: 1.9990 chunk 48 optimal weight: 8.9990 chunk 91 optimal weight: 3.9990 chunk 328 optimal weight: 0.8980 chunk 137 optimal weight: 4.9990 chunk 337 optimal weight: 1.9990 chunk 41 optimal weight: 20.0000 chunk 60 optimal weight: 20.0000 overall best weight: 1.3786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Y 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 89 GLN ** A 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 613 GLN A 762 GLN B 394 ASN ** C 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4370 r_free = 0.4370 target = 0.173704 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 97)----------------| | r_work = 0.3621 r_free = 0.3621 target = 0.110324 restraints weight = 143732.469| |-----------------------------------------------------------------------------| r_work (start): 0.3500 rms_B_bonded: 3.01 r_work: 0.3334 rms_B_bonded: 2.00 restraints_weight: 0.5000 r_work: 0.3212 rms_B_bonded: 3.21 restraints_weight: 0.2500 r_work (final): 0.3212 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7989 moved from start: 0.4111 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.088 34027 Z= 0.226 Angle : 0.530 7.445 46298 Z= 0.276 Chirality : 0.044 0.307 5441 Planarity : 0.004 0.051 5885 Dihedral : 6.006 59.569 5725 Min Nonbonded Distance : 1.965 Molprobity Statistics. All-atom Clashscore : 5.43 Ramachandran Plot: Outliers : 0.10 % Allowed : 5.13 % Favored : 94.77 % Rotamer: Outliers : 1.51 % Allowed : 12.93 % Favored : 85.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.63 % Cis-general : 0.08 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.45 (0.13), residues: 4110 helix: 1.22 (0.19), residues: 759 sheet: -0.34 (0.15), residues: 1158 loop : -0.77 (0.13), residues: 2193 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP A 104 HIS 0.004 0.001 HIS H 164 PHE 0.031 0.001 PHE B 400 TYR 0.018 0.001 TYR B 170 ARG 0.007 0.000 ARG L 24 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 16804.25 seconds wall clock time: 290 minutes 37.01 seconds (17437.01 seconds total)