Starting phenix.real_space_refine on Tue Feb 20 15:06:46 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7cbm_30336/02_2024/7cbm_30336.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7cbm_30336/02_2024/7cbm_30336.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7cbm_30336/02_2024/7cbm_30336.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7cbm_30336/02_2024/7cbm_30336.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7cbm_30336/02_2024/7cbm_30336.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7cbm_30336/02_2024/7cbm_30336.pdb" } resolution = 3.2 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= 0.002 sd= 0.059 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 261 5.16 5 C 54036 2.51 5 N 15295 2.21 5 O 18106 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 58": "OE1" <-> "OE2" Residue "F PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 240": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 240": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 240": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DA PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DA PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DA PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DA PHE 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DA PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DA TYR 304": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DA PHE 320": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DB TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DB PHE 232": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DB PHE 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DB PHE 353": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DC PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DC TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DC TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DC TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DC PHE 320": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DD PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DD PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DD TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DD TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DD PHE 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DD TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DD PHE 353": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DE PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DE TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DE PHE 320": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DF PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DF PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DF TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DF TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DF PHE 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DF PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DG PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DG PHE 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DG PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DG PHE 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DG PHE 232": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DG PHE 353": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DH PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DH TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DH PHE 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DH PHE 320": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DI PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DI PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DI TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DI PHE 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DI PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DI TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DI TYR 382": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DJ TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DJ PHE 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DJ PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DJ TYR 304": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DJ PHE 353": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DK PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DK TYR 211": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DK PHE 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DK PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.19s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 87698 Number of models: 1 Model: "" Number of chains: 40 Chain: "A" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "B" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "C" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "D" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "E" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "F" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "G" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "H" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "I" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "J" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "K" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "L" Number of atoms: 1941 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 1941 Classifications: {'peptide': 259} Link IDs: {'PTRANS': 9, 'TRANS': 249} Chain: "M" Number of atoms: 1949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 1949 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 9, 'TRANS': 250} Chain: "N" Number of atoms: 1887 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1887 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain breaks: 1 Chain: "O" Number of atoms: 1894 Number of conformers: 1 Conformer: "" Number of residues, atoms: 252, 1894 Classifications: {'peptide': 252} Link IDs: {'PTRANS': 9, 'TRANS': 242} Chain breaks: 1 Chain: "P" Number of atoms: 1862 Number of conformers: 1 Conformer: "" Number of residues, atoms: 248, 1862 Classifications: {'peptide': 248} Link IDs: {'PTRANS': 8, 'TRANS': 239} Chain breaks: 1 Chain: "Q" Number of atoms: 1858 Number of conformers: 1 Conformer: "" Number of residues, atoms: 247, 1858 Classifications: {'peptide': 247} Link IDs: {'PTRANS': 8, 'TRANS': 238} Chain breaks: 1 Chain: "R" Number of atoms: 1875 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1875 Classifications: {'peptide': 250} Link IDs: {'PTRANS': 9, 'TRANS': 240} Chain breaks: 1 Chain: "S" Number of atoms: 1858 Number of conformers: 1 Conformer: "" Number of residues, atoms: 247, 1858 Classifications: {'peptide': 247} Link IDs: {'PTRANS': 8, 'TRANS': 238} Chain breaks: 1 Chain: "T" Number of atoms: 1902 Number of conformers: 1 Conformer: "" Number of residues, atoms: 253, 1902 Classifications: {'peptide': 253} Link IDs: {'PTRANS': 9, 'TRANS': 243} Chain breaks: 1 Chain: "U" Number of atoms: 1941 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 1941 Classifications: {'peptide': 259} Link IDs: {'PTRANS': 9, 'TRANS': 249} Chain: "a" Number of atoms: 1812 Number of conformers: 1 Conformer: "" Number of residues, atoms: 249, 1812 Classifications: {'peptide': 249} Link IDs: {'PTRANS': 15, 'TRANS': 233} Chain: "b" Number of atoms: 1804 Number of conformers: 1 Conformer: "" Number of residues, atoms: 248, 1804 Classifications: {'peptide': 248} Link IDs: {'PTRANS': 15, 'TRANS': 232} Chain: "c" Number of atoms: 1812 Number of conformers: 1 Conformer: "" Number of residues, atoms: 249, 1812 Classifications: {'peptide': 249} Link IDs: {'PTRANS': 15, 'TRANS': 233} Chain: "d" Number of atoms: 1812 Number of conformers: 1 Conformer: "" Number of residues, atoms: 249, 1812 Classifications: {'peptide': 249} Link IDs: {'PTRANS': 15, 'TRANS': 233} Chain: "e" Number of atoms: 1812 Number of conformers: 1 Conformer: "" Number of residues, atoms: 249, 1812 Classifications: {'peptide': 249} Link IDs: {'PTRANS': 15, 'TRANS': 233} Chain: "V" Number of atoms: 1941 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 1941 Classifications: {'peptide': 259} Link IDs: {'PTRANS': 9, 'TRANS': 249} Chain: "W" Number of atoms: 1941 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 1941 Classifications: {'peptide': 259} Link IDs: {'PTRANS': 9, 'TRANS': 249} Chain: "X" Number of atoms: 1941 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 1941 Classifications: {'peptide': 259} Link IDs: {'PTRANS': 9, 'TRANS': 249} Chain: "DA" Number of atoms: 2947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 2947 Classifications: {'peptide': 401} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 388} Chain: "DB" Number of atoms: 2947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 2947 Classifications: {'peptide': 401} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 388} Chain: "DC" Number of atoms: 2947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 2947 Classifications: {'peptide': 401} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 388} Chain: "DD" Number of atoms: 2947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 2947 Classifications: {'peptide': 401} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 388} Chain: "DE" Number of atoms: 2947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 2947 Classifications: {'peptide': 401} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 388} Chain: "DF" Number of atoms: 2947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 2947 Classifications: {'peptide': 401} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 388} Chain: "DG" Number of atoms: 2947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 2947 Classifications: {'peptide': 401} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 388} Chain: "DH" Number of atoms: 2947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 2947 Classifications: {'peptide': 401} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 388} Chain: "DI" Number of atoms: 2947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 2947 Classifications: {'peptide': 401} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 388} Chain: "DJ" Number of atoms: 2947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 2947 Classifications: {'peptide': 401} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 388} Chain: "DK" Number of atoms: 2947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 2947 Classifications: {'peptide': 401} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 388} Time building chain proxies: 36.29, per 1000 atoms: 0.41 Number of scatterers: 87698 At special positions: 0 Unit cell: (190.822, 192.129, 305.838, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 261 16.00 O 18106 8.00 N 15295 7.00 C 54036 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 27.68 Conformation dependent library (CDL) restraints added in 13.3 seconds 23448 Ramachandran restraints generated. 11724 Oldfield, 0 Emsley, 11724 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 21338 Finding SS restraints... Secondary structure from input PDB file: 119 helices and 365 sheets defined 22.3% alpha, 24.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.83 Creating SS restraints... Processing helix chain 'A' and resid 2 through 28 removed outlier: 3.617A pdb=" N ASN A 28 " --> pdb=" O ASN A 24 " (cutoff:3.500A) Processing helix chain 'A' and resid 180 through 184 removed outlier: 3.602A pdb=" N LEU A 184 " --> pdb=" O ASP A 181 " (cutoff:3.500A) Processing helix chain 'A' and resid 225 through 259 removed outlier: 3.513A pdb=" N GLU A 229 " --> pdb=" O ASN A 225 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N LEU A 230 " --> pdb=" O VAL A 226 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N VAL A 231 " --> pdb=" O ALA A 227 " (cutoff:3.500A) Processing helix chain 'B' and resid 2 through 28 removed outlier: 3.534A pdb=" N TRP B 6 " --> pdb=" O ILE B 2 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASN B 28 " --> pdb=" O ASN B 24 " (cutoff:3.500A) Processing helix chain 'B' and resid 163 through 166 removed outlier: 4.259A pdb=" N ALA B 166 " --> pdb=" O GLY B 163 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 163 through 166' Processing helix chain 'B' and resid 225 through 259 removed outlier: 3.734A pdb=" N VAL B 231 " --> pdb=" O ALA B 227 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N LYS B 245 " --> pdb=" O GLU B 241 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA B 246 " --> pdb=" O ILE B 242 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N VAL B 247 " --> pdb=" O ASN B 243 " (cutoff:3.500A) Processing helix chain 'C' and resid 2 through 28 removed outlier: 3.584A pdb=" N ASN C 28 " --> pdb=" O ASN C 24 " (cutoff:3.500A) Processing helix chain 'C' and resid 180 through 182 No H-bonds generated for 'chain 'C' and resid 180 through 182' Processing helix chain 'C' and resid 225 through 259 removed outlier: 3.536A pdb=" N GLU C 229 " --> pdb=" O ASN C 225 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LEU C 230 " --> pdb=" O VAL C 226 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N VAL C 231 " --> pdb=" O ALA C 227 " (cutoff:3.500A) Processing helix chain 'D' and resid 2 through 28 Processing helix chain 'D' and resid 180 through 184 removed outlier: 3.681A pdb=" N LEU D 184 " --> pdb=" O ASP D 181 " (cutoff:3.500A) Processing helix chain 'D' and resid 225 through 259 removed outlier: 3.522A pdb=" N GLU D 229 " --> pdb=" O ASN D 225 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N LEU D 230 " --> pdb=" O VAL D 226 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N VAL D 231 " --> pdb=" O ALA D 227 " (cutoff:3.500A) Processing helix chain 'E' and resid 2 through 28 removed outlier: 3.640A pdb=" N ASN E 28 " --> pdb=" O ASN E 24 " (cutoff:3.500A) Processing helix chain 'E' and resid 225 through 259 removed outlier: 3.673A pdb=" N GLU E 229 " --> pdb=" O ASN E 225 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N LEU E 230 " --> pdb=" O VAL E 226 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N VAL E 231 " --> pdb=" O ALA E 227 " (cutoff:3.500A) Processing helix chain 'F' and resid 2 through 28 removed outlier: 3.540A pdb=" N ASN F 28 " --> pdb=" O ASN F 24 " (cutoff:3.500A) Processing helix chain 'F' and resid 180 through 184 removed outlier: 3.593A pdb=" N LEU F 184 " --> pdb=" O ASP F 181 " (cutoff:3.500A) Processing helix chain 'F' and resid 225 through 259 removed outlier: 3.673A pdb=" N GLU F 229 " --> pdb=" O ASN F 225 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N LEU F 230 " --> pdb=" O VAL F 226 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N VAL F 231 " --> pdb=" O ALA F 227 " (cutoff:3.500A) Processing helix chain 'G' and resid 2 through 28 Processing helix chain 'G' and resid 180 through 184 removed outlier: 3.592A pdb=" N GLY G 183 " --> pdb=" O ASN G 180 " (cutoff:3.500A) Processing helix chain 'G' and resid 225 through 260 removed outlier: 3.950A pdb=" N GLU G 229 " --> pdb=" O ASN G 225 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N LEU G 230 " --> pdb=" O VAL G 226 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N VAL G 231 " --> pdb=" O ALA G 227 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N LEU G 260 " --> pdb=" O LYS G 256 " (cutoff:3.500A) Processing helix chain 'H' and resid 2 through 28 removed outlier: 3.679A pdb=" N ASN H 28 " --> pdb=" O ASN H 24 " (cutoff:3.500A) Processing helix chain 'H' and resid 180 through 184 Processing helix chain 'H' and resid 225 through 227 No H-bonds generated for 'chain 'H' and resid 225 through 227' Processing helix chain 'H' and resid 228 through 259 removed outlier: 3.912A pdb=" N ASN H 232 " --> pdb=" O GLU H 228 " (cutoff:3.500A) Processing helix chain 'I' and resid 2 through 28 removed outlier: 3.646A pdb=" N TRP I 6 " --> pdb=" O ILE I 2 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ASN I 28 " --> pdb=" O ASN I 24 " (cutoff:3.500A) Processing helix chain 'I' and resid 180 through 182 No H-bonds generated for 'chain 'I' and resid 180 through 182' Processing helix chain 'I' and resid 225 through 260 removed outlier: 3.716A pdb=" N GLU I 229 " --> pdb=" O ASN I 225 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N LEU I 230 " --> pdb=" O VAL I 226 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N VAL I 231 " --> pdb=" O ALA I 227 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LEU I 260 " --> pdb=" O LYS I 256 " (cutoff:3.500A) Processing helix chain 'J' and resid 2 through 28 removed outlier: 3.589A pdb=" N ASN J 28 " --> pdb=" O ASN J 24 " (cutoff:3.500A) Processing helix chain 'J' and resid 195 through 199 removed outlier: 3.832A pdb=" N GLY J 199 " --> pdb=" O GLN J 196 " (cutoff:3.500A) Processing helix chain 'J' and resid 225 through 258 removed outlier: 3.951A pdb=" N VAL J 231 " --> pdb=" O ALA J 227 " (cutoff:3.500A) Processing helix chain 'K' and resid 2 through 28 removed outlier: 3.712A pdb=" N ASN K 28 " --> pdb=" O ASN K 24 " (cutoff:3.500A) Processing helix chain 'K' and resid 180 through 184 removed outlier: 3.509A pdb=" N LEU K 184 " --> pdb=" O ASP K 181 " (cutoff:3.500A) Processing helix chain 'K' and resid 225 through 260 removed outlier: 4.054A pdb=" N VAL K 231 " --> pdb=" O ALA K 227 " (cutoff:3.500A) Processing helix chain 'L' and resid 3 through 28 removed outlier: 3.787A pdb=" N THR L 10 " --> pdb=" O TRP L 6 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ASN L 28 " --> pdb=" O ASN L 24 " (cutoff:3.500A) Processing helix chain 'L' and resid 180 through 184 Processing helix chain 'L' and resid 225 through 259 removed outlier: 3.606A pdb=" N GLU L 229 " --> pdb=" O ASN L 225 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU L 230 " --> pdb=" O VAL L 226 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N VAL L 231 " --> pdb=" O ALA L 227 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN L 259 " --> pdb=" O GLN L 255 " (cutoff:3.500A) Processing helix chain 'M' and resid 2 through 28 removed outlier: 3.938A pdb=" N TRP M 6 " --> pdb=" O ILE M 2 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASN M 28 " --> pdb=" O ASN M 24 " (cutoff:3.500A) Processing helix chain 'M' and resid 180 through 184 Processing helix chain 'M' and resid 225 through 260 removed outlier: 3.528A pdb=" N VAL M 231 " --> pdb=" O ALA M 227 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU M 260 " --> pdb=" O LYS M 256 " (cutoff:3.500A) Processing helix chain 'N' and resid 3 through 28 removed outlier: 3.642A pdb=" N ASN N 28 " --> pdb=" O ASN N 24 " (cutoff:3.500A) Processing helix chain 'N' and resid 180 through 184 removed outlier: 3.514A pdb=" N LEU N 184 " --> pdb=" O ASP N 181 " (cutoff:3.500A) Processing helix chain 'N' and resid 225 through 260 removed outlier: 3.782A pdb=" N GLU N 229 " --> pdb=" O ASN N 225 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N LEU N 230 " --> pdb=" O VAL N 226 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N VAL N 231 " --> pdb=" O ALA N 227 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU N 260 " --> pdb=" O LYS N 256 " (cutoff:3.500A) Processing helix chain 'O' and resid 4 through 28 removed outlier: 3.691A pdb=" N THR O 10 " --> pdb=" O TRP O 6 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ASN O 28 " --> pdb=" O ASN O 24 " (cutoff:3.500A) Processing helix chain 'O' and resid 225 through 259 removed outlier: 3.511A pdb=" N VAL O 231 " --> pdb=" O ALA O 227 " (cutoff:3.500A) Processing helix chain 'P' and resid 3 through 28 removed outlier: 3.711A pdb=" N ASN P 28 " --> pdb=" O ASN P 24 " (cutoff:3.500A) Processing helix chain 'P' and resid 180 through 184 Processing helix chain 'P' and resid 225 through 260 removed outlier: 3.513A pdb=" N GLU P 229 " --> pdb=" O ASN P 225 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N VAL P 231 " --> pdb=" O ALA P 227 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LEU P 260 " --> pdb=" O LYS P 256 " (cutoff:3.500A) Processing helix chain 'Q' and resid 3 through 28 removed outlier: 3.849A pdb=" N ILE Q 7 " --> pdb=" O SER Q 3 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ASN Q 28 " --> pdb=" O ASN Q 24 " (cutoff:3.500A) Processing helix chain 'Q' and resid 180 through 184 removed outlier: 3.526A pdb=" N LEU Q 184 " --> pdb=" O ASP Q 181 " (cutoff:3.500A) Processing helix chain 'Q' and resid 225 through 260 removed outlier: 4.092A pdb=" N VAL Q 231 " --> pdb=" O ALA Q 227 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ALA Q 246 " --> pdb=" O ILE Q 242 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N VAL Q 247 " --> pdb=" O ASN Q 243 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEU Q 260 " --> pdb=" O LYS Q 256 " (cutoff:3.500A) Processing helix chain 'R' and resid 3 through 28 removed outlier: 4.448A pdb=" N ILE R 7 " --> pdb=" O SER R 3 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ASN R 28 " --> pdb=" O ASN R 24 " (cutoff:3.500A) Processing helix chain 'R' and resid 225 through 260 removed outlier: 3.860A pdb=" N LYS R 245 " --> pdb=" O GLU R 241 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N ALA R 246 " --> pdb=" O ILE R 242 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N VAL R 247 " --> pdb=" O ASN R 243 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N LEU R 260 " --> pdb=" O LYS R 256 " (cutoff:3.500A) Processing helix chain 'S' and resid 3 through 28 removed outlier: 3.522A pdb=" N ASN S 28 " --> pdb=" O ASN S 24 " (cutoff:3.500A) Processing helix chain 'S' and resid 225 through 260 removed outlier: 3.666A pdb=" N GLU S 229 " --> pdb=" O ASN S 225 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU S 230 " --> pdb=" O VAL S 226 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N VAL S 231 " --> pdb=" O ALA S 227 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N LEU S 260 " --> pdb=" O LYS S 256 " (cutoff:3.500A) Processing helix chain 'T' and resid 3 through 28 removed outlier: 3.622A pdb=" N ASN T 28 " --> pdb=" O ASN T 24 " (cutoff:3.500A) Processing helix chain 'T' and resid 180 through 184 removed outlier: 3.736A pdb=" N LEU T 184 " --> pdb=" O ASP T 181 " (cutoff:3.500A) Processing helix chain 'T' and resid 225 through 260 removed outlier: 3.500A pdb=" N LYS T 245 " --> pdb=" O GLU T 241 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ALA T 246 " --> pdb=" O ILE T 242 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N VAL T 247 " --> pdb=" O ASN T 243 " (cutoff:3.500A) Processing helix chain 'U' and resid 3 through 28 removed outlier: 3.609A pdb=" N ASN U 28 " --> pdb=" O ASN U 24 " (cutoff:3.500A) Processing helix chain 'U' and resid 180 through 184 removed outlier: 3.539A pdb=" N LEU U 184 " --> pdb=" O ASP U 181 " (cutoff:3.500A) Processing helix chain 'U' and resid 225 through 259 Processing helix chain 'a' and resid 3 through 28 removed outlier: 3.837A pdb=" N THR a 7 " --> pdb=" O HIS a 3 " (cutoff:3.500A) Processing helix chain 'a' and resid 151 through 155 removed outlier: 3.701A pdb=" N VAL a 155 " --> pdb=" O PRO a 152 " (cutoff:3.500A) Processing helix chain 'a' and resid 182 through 190 Processing helix chain 'a' and resid 212 through 242 Processing helix chain 'a' and resid 243 through 250 removed outlier: 4.069A pdb=" N MET a 250 " --> pdb=" O GLN a 246 " (cutoff:3.500A) Processing helix chain 'b' and resid 3 through 28 removed outlier: 3.676A pdb=" N ASN b 28 " --> pdb=" O SER b 24 " (cutoff:3.500A) Processing helix chain 'b' and resid 151 through 155 removed outlier: 3.636A pdb=" N VAL b 155 " --> pdb=" O PRO b 152 " (cutoff:3.500A) Processing helix chain 'b' and resid 182 through 189 Processing helix chain 'b' and resid 212 through 245 Processing helix chain 'b' and resid 246 through 249 Processing helix chain 'c' and resid 2 through 2 No H-bonds generated for 'chain 'c' and resid 2 through 2' Processing helix chain 'c' and resid 3 through 28 removed outlier: 3.725A pdb=" N THR c 7 " --> pdb=" O HIS c 3 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ALA c 8 " --> pdb=" O ALA c 4 " (cutoff:3.500A) Processing helix chain 'c' and resid 151 through 155 removed outlier: 3.655A pdb=" N VAL c 155 " --> pdb=" O PRO c 152 " (cutoff:3.500A) Processing helix chain 'c' and resid 182 through 190 Processing helix chain 'c' and resid 212 through 245 Processing helix chain 'c' and resid 246 through 249 Processing helix chain 'd' and resid 3 through 28 Processing helix chain 'd' and resid 151 through 155 removed outlier: 3.631A pdb=" N VAL d 155 " --> pdb=" O PRO d 152 " (cutoff:3.500A) Processing helix chain 'd' and resid 182 through 190 Processing helix chain 'd' and resid 212 through 245 Processing helix chain 'd' and resid 246 through 249 Processing helix chain 'e' and resid 3 through 28 removed outlier: 3.578A pdb=" N THR e 7 " --> pdb=" O HIS e 3 " (cutoff:3.500A) Processing helix chain 'e' and resid 151 through 155 removed outlier: 3.597A pdb=" N VAL e 155 " --> pdb=" O PRO e 152 " (cutoff:3.500A) Processing helix chain 'e' and resid 182 through 190 Processing helix chain 'e' and resid 212 through 245 Processing helix chain 'e' and resid 246 through 249 Processing helix chain 'V' and resid 3 through 28 removed outlier: 3.762A pdb=" N THR V 10 " --> pdb=" O TRP V 6 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ASN V 28 " --> pdb=" O ASN V 24 " (cutoff:3.500A) Processing helix chain 'V' and resid 225 through 260 removed outlier: 3.909A pdb=" N VAL V 231 " --> pdb=" O ALA V 227 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N LEU V 260 " --> pdb=" O LYS V 256 " (cutoff:3.500A) Processing helix chain 'W' and resid 3 through 28 removed outlier: 3.762A pdb=" N THR W 10 " --> pdb=" O TRP W 6 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ASN W 28 " --> pdb=" O ASN W 24 " (cutoff:3.500A) Processing helix chain 'W' and resid 180 through 184 Processing helix chain 'W' and resid 225 through 260 removed outlier: 3.559A pdb=" N VAL W 231 " --> pdb=" O ALA W 227 " (cutoff:3.500A) Processing helix chain 'X' and resid 3 through 28 removed outlier: 3.762A pdb=" N THR X 10 " --> pdb=" O TRP X 6 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ASN X 28 " --> pdb=" O ASN X 24 " (cutoff:3.500A) Processing helix chain 'X' and resid 180 through 184 Processing helix chain 'X' and resid 225 through 259 removed outlier: 3.718A pdb=" N GLU X 229 " --> pdb=" O ASN X 225 " (cutoff:3.500A) Processing helix chain 'DA' and resid 3 through 26 Processing helix chain 'DA' and resid 174 through 178 Processing helix chain 'DA' and resid 367 through 402 Processing helix chain 'DB' and resid 3 through 26 Processing helix chain 'DB' and resid 367 through 402 removed outlier: 3.603A pdb=" N VALDB 373 " --> pdb=" O SERDB 369 " (cutoff:3.500A) Processing helix chain 'DC' and resid 3 through 26 Processing helix chain 'DC' and resid 367 through 402 removed outlier: 3.578A pdb=" N VALDC 373 " --> pdb=" O SERDC 369 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N THRDC 388 " --> pdb=" O SERDC 384 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ILEDC 389 " --> pdb=" O ASNDC 385 " (cutoff:3.500A) Processing helix chain 'DD' and resid 3 through 26 Processing helix chain 'DD' and resid 174 through 178 removed outlier: 3.848A pdb=" N TYRDD 178 " --> pdb=" O ALADD 175 " (cutoff:3.500A) Processing helix chain 'DD' and resid 367 through 402 removed outlier: 3.641A pdb=" N LEUDD 402 " --> pdb=" O THRDD 398 " (cutoff:3.500A) Processing helix chain 'DE' and resid 3 through 26 Processing helix chain 'DE' and resid 367 through 402 removed outlier: 3.537A pdb=" N THRDE 388 " --> pdb=" O SERDE 384 " (cutoff:3.500A) Processing helix chain 'DF' and resid 3 through 26 Processing helix chain 'DF' and resid 367 through 402 removed outlier: 3.921A pdb=" N VALDF 373 " --> pdb=" O SERDF 369 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N ASNDF 374 " --> pdb=" O LYSDF 370 " (cutoff:3.500A) Processing helix chain 'DG' and resid 3 through 26 removed outlier: 3.845A pdb=" N SERDG 8 " --> pdb=" O SERDG 4 " (cutoff:3.500A) Processing helix chain 'DG' and resid 174 through 178 removed outlier: 3.897A pdb=" N TYRDG 178 " --> pdb=" O ALADG 175 " (cutoff:3.500A) Processing helix chain 'DG' and resid 367 through 402 removed outlier: 3.551A pdb=" N VALDG 377 " --> pdb=" O VALDG 373 " (cutoff:3.500A) Processing helix chain 'DH' and resid 3 through 26 Processing helix chain 'DH' and resid 367 through 402 removed outlier: 3.612A pdb=" N GLUDH 371 " --> pdb=" O ASPDH 367 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N VALDH 373 " --> pdb=" O SERDH 369 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEUDH 396 " --> pdb=" O GLNDH 392 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEUDH 399 " --> pdb=" O ILEDH 395 " (cutoff:3.500A) Processing helix chain 'DI' and resid 3 through 26 Processing helix chain 'DI' and resid 367 through 402 removed outlier: 3.560A pdb=" N LEUDI 396 " --> pdb=" O GLNDI 392 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N LEUDI 399 " --> pdb=" O ILEDI 395 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LEUDI 402 " --> pdb=" O THRDI 398 " (cutoff:3.500A) Processing helix chain 'DJ' and resid 3 through 26 Processing helix chain 'DJ' and resid 367 through 402 Processing helix chain 'DK' and resid 3 through 26 Processing helix chain 'DK' and resid 367 through 401 removed outlier: 3.652A pdb=" N LEUDK 399 " --> pdb=" O ILEDK 395 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 37 through 43 removed outlier: 6.316A pdb=" N GLU A 42 " --> pdb=" O PRO A 74 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 46 through 50 removed outlier: 6.187A pdb=" N LEU A 66 " --> pdb=" O ILE A 49 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 95 through 98 Processing sheet with id=AA4, first strand: chain 'A' and resid 112 through 115 removed outlier: 4.214A pdb=" N GLN A 135 " --> pdb=" O MET A 106 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 120 through 122 Processing sheet with id=AA6, first strand: chain 'A' and resid 146 through 151 removed outlier: 4.013A pdb=" N SER A 148 " --> pdb=" O THR A 160 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL A 157 " --> pdb=" O VAL A 170 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 175 through 177 Processing sheet with id=AA8, first strand: chain 'A' and resid 185 through 187 removed outlier: 3.768A pdb=" N LEU A 191 " --> pdb=" O ILE A 187 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 37 through 43 removed outlier: 5.755A pdb=" N ARG B 38 " --> pdb=" O THR B 77 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N THR B 77 " --> pdb=" O ARG B 38 " (cutoff:3.500A) removed outlier: 7.231A pdb=" N VAL B 40 " --> pdb=" O VAL B 75 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 46 through 50 removed outlier: 6.259A pdb=" N LEU B 66 " --> pdb=" O ILE B 49 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 86 through 88 Processing sheet with id=AB3, first strand: chain 'B' and resid 95 through 98 Processing sheet with id=AB4, first strand: chain 'B' and resid 112 through 115 removed outlier: 4.189A pdb=" N GLN B 135 " --> pdb=" O MET B 106 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N PHE B 134 " --> pdb=" O THR B 130 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL B 136 " --> pdb=" O LEU B 128 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N LEU B 128 " --> pdb=" O VAL B 136 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 146 through 151 removed outlier: 6.658A pdb=" N THR B 160 " --> pdb=" O LEU B 147 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ILE B 149 " --> pdb=" O SER B 158 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N SER B 158 " --> pdb=" O ILE B 149 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE B 151 " --> pdb=" O VAL B 156 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N VAL B 156 " --> pdb=" O ILE B 151 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N VAL B 157 " --> pdb=" O VAL B 170 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 175 through 177 Processing sheet with id=AB7, first strand: chain 'B' and resid 185 through 187 removed outlier: 3.979A pdb=" N GLU B 185 " --> pdb=" O ILE B 193 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ILE B 193 " --> pdb=" O GLU B 185 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LEU B 191 " --> pdb=" O ILE B 187 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'C' and resid 37 through 43 removed outlier: 3.566A pdb=" N ALA C 76 " --> pdb=" O VAL C 40 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N GLU C 42 " --> pdb=" O PRO C 74 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'C' and resid 46 through 50 removed outlier: 6.378A pdb=" N LEU C 66 " --> pdb=" O ILE C 49 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'C' and resid 86 through 88 Processing sheet with id=AC2, first strand: chain 'C' and resid 95 through 98 Processing sheet with id=AC3, first strand: chain 'C' and resid 112 through 115 removed outlier: 3.913A pdb=" N GLN C 135 " --> pdb=" O MET C 106 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'C' and resid 120 through 122 Processing sheet with id=AC5, first strand: chain 'C' and resid 148 through 151 removed outlier: 6.963A pdb=" N VAL C 157 " --> pdb=" O VAL C 170 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'C' and resid 175 through 177 Processing sheet with id=AC7, first strand: chain 'C' and resid 184 through 187 removed outlier: 3.696A pdb=" N LEU C 191 " --> pdb=" O ILE C 187 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'D' and resid 37 through 43 removed outlier: 5.598A pdb=" N ARG D 38 " --> pdb=" O THR D 77 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N THR D 77 " --> pdb=" O ARG D 38 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N VAL D 40 " --> pdb=" O VAL D 75 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'D' and resid 46 through 50 removed outlier: 6.460A pdb=" N LEU D 66 " --> pdb=" O ILE D 49 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'D' and resid 86 through 88 removed outlier: 3.664A pdb=" N VAL D 219 " --> pdb=" O SER D 87 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'D' and resid 95 through 98 Processing sheet with id=AD3, first strand: chain 'D' and resid 112 through 115 removed outlier: 4.283A pdb=" N GLN D 135 " --> pdb=" O MET D 106 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'D' and resid 120 through 122 Processing sheet with id=AD5, first strand: chain 'D' and resid 148 through 151 removed outlier: 3.655A pdb=" N SER D 148 " --> pdb=" O THR D 160 " (cutoff:3.500A) removed outlier: 6.133A pdb=" N VAL D 159 " --> pdb=" O GLN D 169 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N GLN D 169 " --> pdb=" O VAL D 159 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'D' and resid 175 through 177 Processing sheet with id=AD7, first strand: chain 'D' and resid 185 through 187 removed outlier: 3.625A pdb=" N LEU D 191 " --> pdb=" O ILE D 187 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'E' and resid 37 through 43 removed outlier: 5.769A pdb=" N ARG E 38 " --> pdb=" O THR E 77 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N THR E 77 " --> pdb=" O ARG E 38 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N VAL E 40 " --> pdb=" O VAL E 75 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'E' and resid 46 through 50 removed outlier: 6.350A pdb=" N LEU E 66 " --> pdb=" O ILE E 49 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'E' and resid 86 through 88 Processing sheet with id=AE2, first strand: chain 'E' and resid 95 through 98 Processing sheet with id=AE3, first strand: chain 'E' and resid 103 through 106 Processing sheet with id=AE4, first strand: chain 'E' and resid 120 through 122 Processing sheet with id=AE5, first strand: chain 'E' and resid 146 through 151 removed outlier: 6.486A pdb=" N THR E 160 " --> pdb=" O LEU E 147 " (cutoff:3.500A) removed outlier: 4.651A pdb=" N ILE E 149 " --> pdb=" O SER E 158 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N SER E 158 " --> pdb=" O ILE E 149 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N ILE E 151 " --> pdb=" O VAL E 156 " (cutoff:3.500A) removed outlier: 7.320A pdb=" N VAL E 156 " --> pdb=" O ILE E 151 " (cutoff:3.500A) removed outlier: 6.338A pdb=" N VAL E 159 " --> pdb=" O GLN E 169 " (cutoff:3.500A) removed outlier: 5.483A pdb=" N GLN E 169 " --> pdb=" O VAL E 159 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'E' and resid 175 through 177 Processing sheet with id=AE7, first strand: chain 'E' and resid 185 through 187 removed outlier: 3.586A pdb=" N GLU E 185 " --> pdb=" O ILE E 193 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N LEU E 191 " --> pdb=" O ILE E 187 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'F' and resid 37 through 43 removed outlier: 5.501A pdb=" N ARG F 38 " --> pdb=" O THR F 77 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N THR F 77 " --> pdb=" O ARG F 38 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N VAL F 40 " --> pdb=" O VAL F 75 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'F' and resid 46 through 50 removed outlier: 6.330A pdb=" N LEU F 66 " --> pdb=" O ILE F 49 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'F' and resid 86 through 88 Processing sheet with id=AF2, first strand: chain 'F' and resid 95 through 98 Processing sheet with id=AF3, first strand: chain 'F' and resid 112 through 115 removed outlier: 4.096A pdb=" N GLN F 135 " --> pdb=" O MET F 106 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'F' and resid 120 through 122 Processing sheet with id=AF5, first strand: chain 'F' and resid 146 through 151 removed outlier: 3.604A pdb=" N SER F 148 " --> pdb=" O THR F 160 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N VAL F 157 " --> pdb=" O VAL F 170 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'F' and resid 175 through 177 removed outlier: 3.818A pdb=" N THR F 177 " --> pdb=" O ASN F 202 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ASN F 202 " --> pdb=" O THR F 177 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'F' and resid 185 through 187 removed outlier: 3.530A pdb=" N GLU F 185 " --> pdb=" O ILE F 193 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N LEU F 191 " --> pdb=" O ILE F 187 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'G' and resid 37 through 43 removed outlier: 5.644A pdb=" N ARG G 38 " --> pdb=" O THR G 77 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N THR G 77 " --> pdb=" O ARG G 38 " (cutoff:3.500A) removed outlier: 6.824A pdb=" N VAL G 40 " --> pdb=" O VAL G 75 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'G' and resid 47 through 50 removed outlier: 6.367A pdb=" N LEU G 66 " --> pdb=" O ILE G 49 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'G' and resid 86 through 88 Processing sheet with id=AG2, first strand: chain 'G' and resid 95 through 98 Processing sheet with id=AG3, first strand: chain 'G' and resid 112 through 115 removed outlier: 4.266A pdb=" N GLN G 135 " --> pdb=" O MET G 106 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'G' and resid 120 through 122 Processing sheet with id=AG5, first strand: chain 'G' and resid 148 through 151 removed outlier: 4.051A pdb=" N SER G 148 " --> pdb=" O THR G 160 " (cutoff:3.500A) removed outlier: 6.415A pdb=" N VAL G 159 " --> pdb=" O GLN G 169 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N GLN G 169 " --> pdb=" O VAL G 159 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'G' and resid 175 through 177 Processing sheet with id=AG7, first strand: chain 'G' and resid 185 through 187 removed outlier: 3.836A pdb=" N LEU G 191 " --> pdb=" O ILE G 187 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'H' and resid 37 through 43 removed outlier: 6.034A pdb=" N ARG H 38 " --> pdb=" O THR H 77 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N THR H 77 " --> pdb=" O ARG H 38 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N VAL H 40 " --> pdb=" O VAL H 75 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'H' and resid 47 through 50 removed outlier: 6.341A pdb=" N LEU H 66 " --> pdb=" O ILE H 49 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'H' and resid 55 through 57 removed outlier: 3.528A pdb=" N THR H 60 " --> pdb=" O SER H 57 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'H' and resid 86 through 88 Processing sheet with id=AH3, first strand: chain 'H' and resid 95 through 98 Processing sheet with id=AH4, first strand: chain 'H' and resid 112 through 115 removed outlier: 4.280A pdb=" N GLN H 135 " --> pdb=" O MET H 106 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'H' and resid 120 through 122 Processing sheet with id=AH6, first strand: chain 'H' and resid 148 through 151 removed outlier: 4.059A pdb=" N SER H 148 " --> pdb=" O THR H 160 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N VAL H 157 " --> pdb=" O VAL H 170 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'H' and resid 175 through 177 Processing sheet with id=AH8, first strand: chain 'H' and resid 185 through 187 removed outlier: 3.697A pdb=" N LEU H 191 " --> pdb=" O ILE H 187 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'I' and resid 37 through 43 removed outlier: 6.371A pdb=" N ARG I 38 " --> pdb=" O THR I 77 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N THR I 77 " --> pdb=" O ARG I 38 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N VAL I 40 " --> pdb=" O VAL I 75 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'I' and resid 46 through 48 Processing sheet with id=AI2, first strand: chain 'I' and resid 86 through 88 Processing sheet with id=AI3, first strand: chain 'I' and resid 95 through 98 Processing sheet with id=AI4, first strand: chain 'I' and resid 112 through 115 removed outlier: 4.360A pdb=" N GLN I 135 " --> pdb=" O MET I 106 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'I' and resid 120 through 122 Processing sheet with id=AI6, first strand: chain 'I' and resid 148 through 151 removed outlier: 3.827A pdb=" N SER I 148 " --> pdb=" O THR I 160 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N VAL I 157 " --> pdb=" O VAL I 170 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'I' and resid 175 through 177 Processing sheet with id=AI8, first strand: chain 'I' and resid 184 through 187 removed outlier: 3.672A pdb=" N LEU I 191 " --> pdb=" O ILE I 187 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'J' and resid 37 through 43 removed outlier: 6.318A pdb=" N ARG J 38 " --> pdb=" O THR J 77 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N THR J 77 " --> pdb=" O ARG J 38 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N VAL J 40 " --> pdb=" O VAL J 75 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'J' and resid 47 through 48 Processing sheet with id=AJ2, first strand: chain 'J' and resid 86 through 88 Processing sheet with id=AJ3, first strand: chain 'J' and resid 95 through 98 Processing sheet with id=AJ4, first strand: chain 'J' and resid 112 through 115 removed outlier: 4.059A pdb=" N GLN J 135 " --> pdb=" O MET J 106 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'J' and resid 120 through 122 Processing sheet with id=AJ6, first strand: chain 'J' and resid 148 through 151 removed outlier: 3.840A pdb=" N SER J 148 " --> pdb=" O THR J 160 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N VAL J 157 " --> pdb=" O VAL J 170 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'J' and resid 175 through 177 Processing sheet with id=AJ8, first strand: chain 'J' and resid 185 through 187 removed outlier: 3.747A pdb=" N LEU J 191 " --> pdb=" O ILE J 187 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'K' and resid 37 through 43 removed outlier: 3.611A pdb=" N ALA K 76 " --> pdb=" O VAL K 40 " (cutoff:3.500A) removed outlier: 6.126A pdb=" N GLU K 42 " --> pdb=" O PRO K 74 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'K' and resid 47 through 48 Processing sheet with id=AK2, first strand: chain 'K' and resid 86 through 88 Processing sheet with id=AK3, first strand: chain 'K' and resid 95 through 98 Processing sheet with id=AK4, first strand: chain 'K' and resid 112 through 115 removed outlier: 4.279A pdb=" N GLN K 135 " --> pdb=" O MET K 106 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'K' and resid 120 through 122 Processing sheet with id=AK6, first strand: chain 'K' and resid 148 through 151 removed outlier: 3.790A pdb=" N SER K 148 " --> pdb=" O THR K 160 " (cutoff:3.500A) removed outlier: 7.064A pdb=" N VAL K 157 " --> pdb=" O VAL K 170 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'K' and resid 175 through 177 removed outlier: 3.677A pdb=" N THR K 177 " --> pdb=" O ASN K 202 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ASN K 202 " --> pdb=" O THR K 177 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'K' and resid 185 through 186 Processing sheet with id=AK9, first strand: chain 'L' and resid 37 through 43 removed outlier: 6.489A pdb=" N ARG L 38 " --> pdb=" O THR L 77 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N THR L 77 " --> pdb=" O ARG L 38 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N VAL L 40 " --> pdb=" O VAL L 75 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'L' and resid 46 through 48 Processing sheet with id=AL2, first strand: chain 'L' and resid 86 through 88 Processing sheet with id=AL3, first strand: chain 'L' and resid 95 through 98 Processing sheet with id=AL4, first strand: chain 'L' and resid 112 through 115 removed outlier: 4.254A pdb=" N GLN L 135 " --> pdb=" O MET L 106 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'L' and resid 120 through 122 Processing sheet with id=AL6, first strand: chain 'L' and resid 146 through 151 removed outlier: 4.122A pdb=" N SER L 148 " --> pdb=" O THR L 160 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N VAL L 157 " --> pdb=" O VAL L 170 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'L' and resid 175 through 177 Processing sheet with id=AL8, first strand: chain 'L' and resid 185 through 187 removed outlier: 3.696A pdb=" N LEU L 191 " --> pdb=" O ILE L 187 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'M' and resid 37 through 43 removed outlier: 6.263A pdb=" N ARG M 38 " --> pdb=" O THR M 77 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N THR M 77 " --> pdb=" O ARG M 38 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N VAL M 40 " --> pdb=" O VAL M 75 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'M' and resid 47 through 50 removed outlier: 6.324A pdb=" N LEU M 66 " --> pdb=" O ILE M 49 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'M' and resid 55 through 57 Processing sheet with id=AM3, first strand: chain 'M' and resid 86 through 88 Processing sheet with id=AM4, first strand: chain 'M' and resid 95 through 98 Processing sheet with id=AM5, first strand: chain 'M' and resid 112 through 115 removed outlier: 4.234A pdb=" N GLN M 135 " --> pdb=" O MET M 106 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'M' and resid 120 through 122 Processing sheet with id=AM7, first strand: chain 'M' and resid 149 through 151 removed outlier: 6.724A pdb=" N VAL M 157 " --> pdb=" O VAL M 170 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'M' and resid 175 through 177 Processing sheet with id=AM9, first strand: chain 'M' and resid 185 through 187 removed outlier: 3.795A pdb=" N LEU M 191 " --> pdb=" O ILE M 187 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'N' and resid 37 through 43 removed outlier: 3.664A pdb=" N ALA N 76 " --> pdb=" O VAL N 40 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N GLU N 42 " --> pdb=" O PRO N 74 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'N' and resid 47 through 49 removed outlier: 4.592A pdb=" N LEU N 66 " --> pdb=" O ILE N 49 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'N' and resid 86 through 88 Processing sheet with id=AN4, first strand: chain 'N' and resid 95 through 98 Processing sheet with id=AN5, first strand: chain 'N' and resid 112 through 115 removed outlier: 4.125A pdb=" N GLN N 135 " --> pdb=" O MET N 106 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'N' and resid 120 through 122 Processing sheet with id=AN7, first strand: chain 'N' and resid 148 through 151 removed outlier: 3.784A pdb=" N SER N 148 " --> pdb=" O THR N 160 " (cutoff:3.500A) removed outlier: 7.246A pdb=" N VAL N 157 " --> pdb=" O VAL N 170 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'N' and resid 175 through 177 removed outlier: 3.524A pdb=" N LEU N 175 " --> pdb=" O SER N 204 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N SER N 204 " --> pdb=" O LEU N 175 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N THR N 177 " --> pdb=" O ASN N 202 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'N' and resid 185 through 187 removed outlier: 3.841A pdb=" N LEU N 191 " --> pdb=" O ILE N 187 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'O' and resid 37 through 43 removed outlier: 6.164A pdb=" N ARG O 38 " --> pdb=" O THR O 77 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N THR O 77 " --> pdb=" O ARG O 38 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N VAL O 40 " --> pdb=" O VAL O 75 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'O' and resid 47 through 49 removed outlier: 4.511A pdb=" N LEU O 66 " --> pdb=" O ILE O 49 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'O' and resid 86 through 88 Processing sheet with id=AO4, first strand: chain 'O' and resid 95 through 98 Processing sheet with id=AO5, first strand: chain 'O' and resid 112 through 115 removed outlier: 4.142A pdb=" N GLN O 135 " --> pdb=" O MET O 106 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'O' and resid 120 through 122 Processing sheet with id=AO7, first strand: chain 'O' and resid 148 through 151 removed outlier: 3.687A pdb=" N SER O 148 " --> pdb=" O THR O 160 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLY O 171 " --> pdb=" O VAL O 157 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL O 159 " --> pdb=" O GLN O 169 " (cutoff:3.500A) removed outlier: 5.492A pdb=" N GLN O 169 " --> pdb=" O VAL O 159 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'O' and resid 175 through 177 Processing sheet with id=AO9, first strand: chain 'O' and resid 185 through 187 removed outlier: 3.779A pdb=" N LEU O 191 " --> pdb=" O ILE O 187 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'P' and resid 37 through 43 removed outlier: 6.420A pdb=" N ARG P 38 " --> pdb=" O THR P 77 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N THR P 77 " --> pdb=" O ARG P 38 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N VAL P 40 " --> pdb=" O VAL P 75 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'P' and resid 47 through 49 removed outlier: 3.733A pdb=" N LEU P 66 " --> pdb=" O ILE P 49 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'P' and resid 86 through 88 Processing sheet with id=AP4, first strand: chain 'P' and resid 95 through 98 Processing sheet with id=AP5, first strand: chain 'P' and resid 112 through 115 removed outlier: 4.111A pdb=" N GLN P 135 " --> pdb=" O MET P 106 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'P' and resid 120 through 122 Processing sheet with id=AP7, first strand: chain 'P' and resid 149 through 151 removed outlier: 3.830A pdb=" N GLY P 171 " --> pdb=" O VAL P 157 " (cutoff:3.500A) removed outlier: 6.570A pdb=" N VAL P 159 " --> pdb=" O GLN P 169 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N GLN P 169 " --> pdb=" O VAL P 159 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'P' and resid 175 through 177 Processing sheet with id=AP9, first strand: chain 'P' and resid 185 through 187 removed outlier: 3.720A pdb=" N LEU P 191 " --> pdb=" O ILE P 187 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'Q' and resid 37 through 43 removed outlier: 3.632A pdb=" N ALA Q 76 " --> pdb=" O VAL Q 40 " (cutoff:3.500A) removed outlier: 6.288A pdb=" N GLU Q 42 " --> pdb=" O PRO Q 74 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain 'Q' and resid 47 through 49 Processing sheet with id=AQ3, first strand: chain 'Q' and resid 86 through 88 Processing sheet with id=AQ4, first strand: chain 'Q' and resid 95 through 98 Processing sheet with id=AQ5, first strand: chain 'Q' and resid 112 through 115 removed outlier: 4.013A pdb=" N GLN Q 135 " --> pdb=" O MET Q 106 " (cutoff:3.500A) Processing sheet with id=AQ6, first strand: chain 'Q' and resid 120 through 122 Processing sheet with id=AQ7, first strand: chain 'Q' and resid 148 through 151 removed outlier: 3.633A pdb=" N SER Q 148 " --> pdb=" O THR Q 160 " (cutoff:3.500A) removed outlier: 7.311A pdb=" N VAL Q 157 " --> pdb=" O VAL Q 170 " (cutoff:3.500A) Processing sheet with id=AQ8, first strand: chain 'Q' and resid 175 through 177 Processing sheet with id=AQ9, first strand: chain 'Q' and resid 185 through 187 removed outlier: 3.714A pdb=" N LEU Q 191 " --> pdb=" O ILE Q 187 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain 'R' and resid 37 through 43 removed outlier: 3.569A pdb=" N ALA R 76 " --> pdb=" O VAL R 40 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N GLU R 42 " --> pdb=" O PRO R 74 " (cutoff:3.500A) Processing sheet with id=AR2, first strand: chain 'R' and resid 47 through 48 Processing sheet with id=AR3, first strand: chain 'R' and resid 86 through 88 Processing sheet with id=AR4, first strand: chain 'R' and resid 95 through 98 Processing sheet with id=AR5, first strand: chain 'R' and resid 112 through 115 removed outlier: 4.051A pdb=" N GLN R 135 " --> pdb=" O MET R 106 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain 'R' and resid 120 through 122 Processing sheet with id=AR7, first strand: chain 'R' and resid 148 through 151 removed outlier: 3.554A pdb=" N SER R 148 " --> pdb=" O THR R 160 " (cutoff:3.500A) removed outlier: 6.755A pdb=" N VAL R 157 " --> pdb=" O VAL R 170 " (cutoff:3.500A) Processing sheet with id=AR8, first strand: chain 'R' and resid 175 through 177 Processing sheet with id=AR9, first strand: chain 'R' and resid 185 through 187 removed outlier: 3.920A pdb=" N LEU R 191 " --> pdb=" O ILE R 187 " (cutoff:3.500A) Processing sheet with id=AS1, first strand: chain 'S' and resid 37 through 43 removed outlier: 6.364A pdb=" N GLU S 42 " --> pdb=" O PRO S 74 " (cutoff:3.500A) Processing sheet with id=AS2, first strand: chain 'S' and resid 47 through 49 removed outlier: 3.951A pdb=" N LEU S 66 " --> pdb=" O ILE S 49 " (cutoff:3.500A) Processing sheet with id=AS3, first strand: chain 'S' and resid 86 through 88 Processing sheet with id=AS4, first strand: chain 'S' and resid 95 through 98 Processing sheet with id=AS5, first strand: chain 'S' and resid 112 through 115 removed outlier: 4.103A pdb=" N GLN S 135 " --> pdb=" O MET S 106 " (cutoff:3.500A) Processing sheet with id=AS6, first strand: chain 'S' and resid 120 through 122 Processing sheet with id=AS7, first strand: chain 'S' and resid 149 through 151 removed outlier: 6.351A pdb=" N VAL S 157 " --> pdb=" O VAL S 170 " (cutoff:3.500A) Processing sheet with id=AS8, first strand: chain 'S' and resid 175 through 177 Processing sheet with id=AS9, first strand: chain 'S' and resid 185 through 187 removed outlier: 3.586A pdb=" N LEU S 191 " --> pdb=" O ILE S 187 " (cutoff:3.500A) Processing sheet with id=AT1, first strand: chain 'T' and resid 37 through 43 removed outlier: 5.747A pdb=" N ARG T 38 " --> pdb=" O THR T 77 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N THR T 77 " --> pdb=" O ARG T 38 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N VAL T 40 " --> pdb=" O VAL T 75 " (cutoff:3.500A) Processing sheet with id=AT2, first strand: chain 'T' and resid 47 through 50 removed outlier: 3.685A pdb=" N ILE T 49 " --> pdb=" O LEU T 66 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N LEU T 66 " --> pdb=" O ILE T 49 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain 'T' and resid 86 through 88 Processing sheet with id=AT4, first strand: chain 'T' and resid 95 through 98 Processing sheet with id=AT5, first strand: chain 'T' and resid 112 through 115 removed outlier: 4.085A pdb=" N GLN T 135 " --> pdb=" O MET T 106 " (cutoff:3.500A) Processing sheet with id=AT6, first strand: chain 'T' and resid 120 through 122 Processing sheet with id=AT7, first strand: chain 'T' and resid 148 through 151 removed outlier: 4.179A pdb=" N SER T 148 " --> pdb=" O THR T 160 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N VAL T 157 " --> pdb=" O VAL T 170 " (cutoff:3.500A) Processing sheet with id=AT8, first strand: chain 'T' and resid 175 through 177 Processing sheet with id=AT9, first strand: chain 'U' and resid 37 through 43 removed outlier: 5.906A pdb=" N ARG U 38 " --> pdb=" O THR U 77 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N THR U 77 " --> pdb=" O ARG U 38 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N VAL U 40 " --> pdb=" O VAL U 75 " (cutoff:3.500A) Processing sheet with id=AU1, first strand: chain 'U' and resid 47 through 50 removed outlier: 6.881A pdb=" N LEU U 66 " --> pdb=" O ILE U 49 " (cutoff:3.500A) Processing sheet with id=AU2, first strand: chain 'U' and resid 86 through 88 Processing sheet with id=AU3, first strand: chain 'U' and resid 95 through 98 Processing sheet with id=AU4, first strand: chain 'U' and resid 103 through 106 Processing sheet with id=AU5, first strand: chain 'U' and resid 120 through 122 Processing sheet with id=AU6, first strand: chain 'U' and resid 148 through 151 removed outlier: 4.332A pdb=" N SER U 148 " --> pdb=" O THR U 160 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N GLY U 171 " --> pdb=" O VAL U 157 " (cutoff:3.500A) removed outlier: 6.745A pdb=" N VAL U 159 " --> pdb=" O GLN U 169 " (cutoff:3.500A) removed outlier: 5.737A pdb=" N GLN U 169 " --> pdb=" O VAL U 159 " (cutoff:3.500A) Processing sheet with id=AU7, first strand: chain 'U' and resid 175 through 177 Processing sheet with id=AU8, first strand: chain 'U' and resid 185 through 187 removed outlier: 3.840A pdb=" N LEU U 191 " --> pdb=" O ILE U 187 " (cutoff:3.500A) Processing sheet with id=AU9, first strand: chain 'a' and resid 40 through 45 Processing sheet with id=AV1, first strand: chain 'a' and resid 71 through 73 Processing sheet with id=AV2, first strand: chain 'a' and resid 80 through 81 Processing sheet with id=AV3, first strand: chain 'a' and resid 97 through 100 Processing sheet with id=AV4, first strand: chain 'a' and resid 106 through 107 Processing sheet with id=AV5, first strand: chain 'a' and resid 134 through 137 removed outlier: 3.945A pdb=" N GLY a 159 " --> pdb=" O ILE a 143 " (cutoff:3.500A) removed outlier: 6.064A pdb=" N ALA a 145 " --> pdb=" O PRO a 157 " (cutoff:3.500A) Processing sheet with id=AV6, first strand: chain 'a' and resid 171 through 173 Processing sheet with id=AV7, first strand: chain 'b' and resid 42 through 45 Processing sheet with id=AV8, first strand: chain 'b' and resid 71 through 73 Processing sheet with id=AV9, first strand: chain 'b' and resid 80 through 81 Processing sheet with id=AW1, first strand: chain 'b' and resid 97 through 100 Processing sheet with id=AW2, first strand: chain 'b' and resid 106 through 107 Processing sheet with id=AW3, first strand: chain 'b' and resid 136 through 137 removed outlier: 4.239A pdb=" N GLY b 159 " --> pdb=" O ILE b 143 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ALA b 145 " --> pdb=" O PRO b 157 " (cutoff:3.500A) Processing sheet with id=AW4, first strand: chain 'b' and resid 171 through 172 Processing sheet with id=AW5, first strand: chain 'c' and resid 40 through 45 Processing sheet with id=AW6, first strand: chain 'c' and resid 71 through 73 Processing sheet with id=AW7, first strand: chain 'c' and resid 80 through 81 removed outlier: 3.538A pdb=" N MET c 202 " --> pdb=" O ALA c 81 " (cutoff:3.500A) Processing sheet with id=AW8, first strand: chain 'c' and resid 97 through 100 Processing sheet with id=AW9, first strand: chain 'c' and resid 106 through 107 Processing sheet with id=AX1, first strand: chain 'c' and resid 134 through 137 removed outlier: 3.741A pdb=" N GLY c 159 " --> pdb=" O ILE c 143 " (cutoff:3.500A) removed outlier: 5.953A pdb=" N ALA c 145 " --> pdb=" O PRO c 157 " (cutoff:3.500A) Processing sheet with id=AX2, first strand: chain 'c' and resid 171 through 172 Processing sheet with id=AX3, first strand: chain 'd' and resid 34 through 35 removed outlier: 7.814A pdb=" N PHE d 34 " --> pdb=" O ASN d 210 " (cutoff:3.500A) No H-bonds generated for sheet with id=AX3 Processing sheet with id=AX4, first strand: chain 'd' and resid 40 through 44 Processing sheet with id=AX5, first strand: chain 'd' and resid 71 through 73 Processing sheet with id=AX6, first strand: chain 'd' and resid 80 through 81 Processing sheet with id=AX7, first strand: chain 'd' and resid 97 through 100 Processing sheet with id=AX8, first strand: chain 'd' and resid 106 through 107 Processing sheet with id=AX9, first strand: chain 'd' and resid 134 through 137 removed outlier: 6.647A pdb=" N ILE d 143 " --> pdb=" O VAL d 158 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ALA d 156 " --> pdb=" O ALA d 145 " (cutoff:3.500A) Processing sheet with id=AY1, first strand: chain 'd' and resid 171 through 173 Processing sheet with id=AY2, first strand: chain 'e' and resid 34 through 35 removed outlier: 7.696A pdb=" N PHE e 34 " --> pdb=" O ASN e 210 " (cutoff:3.500A) No H-bonds generated for sheet with id=AY2 Processing sheet with id=AY3, first strand: chain 'e' and resid 40 through 45 Processing sheet with id=AY4, first strand: chain 'e' and resid 71 through 73 Processing sheet with id=AY5, first strand: chain 'e' and resid 80 through 81 Processing sheet with id=AY6, first strand: chain 'e' and resid 97 through 100 Processing sheet with id=AY7, first strand: chain 'e' and resid 106 through 107 Processing sheet with id=AY8, first strand: chain 'e' and resid 134 through 137 removed outlier: 6.699A pdb=" N ILE e 143 " --> pdb=" O VAL e 158 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA e 145 " --> pdb=" O ALA e 156 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ALA e 156 " --> pdb=" O ALA e 145 " (cutoff:3.500A) Processing sheet with id=AY9, first strand: chain 'e' and resid 171 through 173 Processing sheet with id=AZ1, first strand: chain 'V' and resid 37 through 43 removed outlier: 6.416A pdb=" N GLU V 42 " --> pdb=" O PRO V 74 " (cutoff:3.500A) Processing sheet with id=AZ2, first strand: chain 'V' and resid 47 through 50 removed outlier: 6.557A pdb=" N LEU V 66 " --> pdb=" O ILE V 49 " (cutoff:3.500A) Processing sheet with id=AZ3, first strand: chain 'V' and resid 86 through 88 Processing sheet with id=AZ4, first strand: chain 'V' and resid 95 through 98 Processing sheet with id=AZ5, first strand: chain 'V' and resid 112 through 115 removed outlier: 4.306A pdb=" N GLN V 135 " --> pdb=" O MET V 106 " (cutoff:3.500A) Processing sheet with id=AZ6, first strand: chain 'V' and resid 120 through 122 Processing sheet with id=AZ7, first strand: chain 'V' and resid 148 through 151 removed outlier: 4.088A pdb=" N SER V 148 " --> pdb=" O THR V 160 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N VAL V 157 " --> pdb=" O VAL V 170 " (cutoff:3.500A) Processing sheet with id=AZ8, first strand: chain 'V' and resid 175 through 177 Processing sheet with id=AZ9, first strand: chain 'V' and resid 184 through 187 Processing sheet with id=BA1, first strand: chain 'W' and resid 37 through 43 removed outlier: 6.041A pdb=" N GLU W 42 " --> pdb=" O PRO W 74 " (cutoff:3.500A) Processing sheet with id=BA2, first strand: chain 'W' and resid 47 through 50 removed outlier: 6.610A pdb=" N LEU W 66 " --> pdb=" O ILE W 49 " (cutoff:3.500A) Processing sheet with id=BA3, first strand: chain 'W' and resid 86 through 88 Processing sheet with id=BA4, first strand: chain 'W' and resid 95 through 98 Processing sheet with id=BA5, first strand: chain 'W' and resid 112 through 115 removed outlier: 4.338A pdb=" N GLN W 135 " --> pdb=" O MET W 106 " (cutoff:3.500A) Processing sheet with id=BA6, first strand: chain 'W' and resid 120 through 122 Processing sheet with id=BA7, first strand: chain 'W' and resid 148 through 151 removed outlier: 4.219A pdb=" N SER W 148 " --> pdb=" O THR W 160 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY W 171 " --> pdb=" O VAL W 157 " (cutoff:3.500A) removed outlier: 5.876A pdb=" N VAL W 159 " --> pdb=" O GLN W 169 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N GLN W 169 " --> pdb=" O VAL W 159 " (cutoff:3.500A) Processing sheet with id=BA8, first strand: chain 'W' and resid 175 through 177 Processing sheet with id=BA9, first strand: chain 'W' and resid 185 through 187 removed outlier: 3.975A pdb=" N LEU W 191 " --> pdb=" O ILE W 187 " (cutoff:3.500A) Processing sheet with id=BB1, first strand: chain 'X' and resid 37 through 43 removed outlier: 5.931A pdb=" N ARG X 38 " --> pdb=" O THR X 77 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N THR X 77 " --> pdb=" O ARG X 38 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N VAL X 40 " --> pdb=" O VAL X 75 " (cutoff:3.500A) Processing sheet with id=BB2, first strand: chain 'X' and resid 47 through 50 removed outlier: 6.592A pdb=" N LEU X 66 " --> pdb=" O ILE X 49 " (cutoff:3.500A) Processing sheet with id=BB3, first strand: chain 'X' and resid 86 through 88 Processing sheet with id=BB4, first strand: chain 'X' and resid 95 through 97 Processing sheet with id=BB5, first strand: chain 'X' and resid 112 through 115 removed outlier: 3.827A pdb=" N GLN X 135 " --> pdb=" O MET X 106 " (cutoff:3.500A) Processing sheet with id=BB6, first strand: chain 'X' and resid 120 through 122 Processing sheet with id=BB7, first strand: chain 'X' and resid 149 through 151 removed outlier: 3.944A pdb=" N GLY X 171 " --> pdb=" O VAL X 157 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL X 159 " --> pdb=" O GLN X 169 " (cutoff:3.500A) removed outlier: 5.663A pdb=" N GLN X 169 " --> pdb=" O VAL X 159 " (cutoff:3.500A) Processing sheet with id=BB8, first strand: chain 'X' and resid 175 through 177 Processing sheet with id=BB9, first strand: chain 'X' and resid 185 through 187 removed outlier: 3.991A pdb=" N LEU X 191 " --> pdb=" O ILE X 187 " (cutoff:3.500A) Processing sheet with id=BC1, first strand: chain 'DA' and resid 35 through 43 removed outlier: 6.539A pdb=" N THRDA 36 " --> pdb=" O ILEDA 57 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N ILEDA 57 " --> pdb=" O THRDA 36 " (cutoff:3.500A) removed outlier: 5.715A pdb=" N SERDA 38 " --> pdb=" O ALADA 55 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N GLYDA 51 " --> pdb=" O METDA 42 " (cutoff:3.500A) Processing sheet with id=BC2, first strand: chain 'DA' and resid 66 through 67 Processing sheet with id=BC3, first strand: chain 'DA' and resid 75 through 77 Processing sheet with id=BC4, first strand: chain 'DA' and resid 135 through 136 removed outlier: 3.883A pdb=" N GLNDA 314 " --> pdb=" O TYRDA 119 " (cutoff:3.500A) removed outlier: 6.066A pdb=" N VALDA 311 " --> pdb=" O GLYDA 302 " (cutoff:3.500A) removed outlier: 7.281A pdb=" N GLYDA 302 " --> pdb=" O VALDA 311 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N GLYDA 313 " --> pdb=" O VALDA 300 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N SERDA 291 " --> pdb=" O ASNDA 303 " (cutoff:3.500A) Processing sheet with id=BC5, first strand: chain 'DA' and resid 135 through 136 removed outlier: 4.994A pdb=" N ARGDA 84 " --> pdb=" O THRDA 117 " (cutoff:3.500A) Processing sheet with id=BC6, first strand: chain 'DA' and resid 100 through 101 Processing sheet with id=BC7, first strand: chain 'DA' and resid 121 through 122 Processing sheet with id=BC8, first strand: chain 'DA' and resid 243 through 247 removed outlier: 6.860A pdb=" N SERDA 153 " --> pdb=" O THRDA 279 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N THRDA 279 " --> pdb=" O SERDA 153 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N GLNDA 155 " --> pdb=" O VALDA 277 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ASNDA 275 " --> pdb=" O ASNDA 157 " (cutoff:3.500A) Processing sheet with id=BC9, first strand: chain 'DA' and resid 180 through 187 removed outlier: 3.840A pdb=" N THRDA 203 " --> pdb=" O GLUDA 207 " (cutoff:3.500A) removed outlier: 7.602A pdb=" N GLUDA 207 " --> pdb=" O THRDA 203 " (cutoff:3.500A) removed outlier: 8.534A pdb=" N LYSDA 231 " --> pdb=" O GLUDA 239 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N GLUDA 239 " --> pdb=" O LYSDA 231 " (cutoff:3.500A) Processing sheet with id=BD1, first strand: chain 'DA' and resid 317 through 318 Processing sheet with id=BD2, first strand: chain 'DB' and resid 35 through 43 removed outlier: 6.471A pdb=" N THRDB 36 " --> pdb=" O ILEDB 57 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N ILEDB 57 " --> pdb=" O THRDB 36 " (cutoff:3.500A) removed outlier: 5.957A pdb=" N SERDB 38 " --> pdb=" O ALADB 55 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N METDB 42 " --> pdb=" O GLYDB 51 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N GLYDB 51 " --> pdb=" O METDB 42 " (cutoff:3.500A) Processing sheet with id=BD3, first strand: chain 'DB' and resid 66 through 67 Processing sheet with id=BD4, first strand: chain 'DB' and resid 75 through 77 Processing sheet with id=BD5, first strand: chain 'DB' and resid 135 through 136 removed outlier: 5.543A pdb=" N ARGDB 84 " --> pdb=" O THRDB 117 " (cutoff:3.500A) removed outlier: 11.409A pdb=" N TYRDB 119 " --> pdb=" O PHEDB 82 " (cutoff:3.500A) removed outlier: 16.375A pdb=" N PHEDB 82 " --> pdb=" O TYRDB 119 " (cutoff:3.500A) Processing sheet with id=BD6, first strand: chain 'DB' and resid 289 through 294 removed outlier: 6.993A pdb=" N ASNDB 303 " --> pdb=" O VALDB 290 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N TYRDB 292 " --> pdb=" O VALDB 301 " (cutoff:3.500A) removed outlier: 7.221A pdb=" N VALDB 301 " --> pdb=" O TYRDB 292 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N ILEDB 294 " --> pdb=" O THRDB 299 " (cutoff:3.500A) removed outlier: 7.223A pdb=" N THRDB 299 " --> pdb=" O ILEDB 294 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N VALDB 300 " --> pdb=" O LEUDB 312 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLNDB 314 " --> pdb=" O TYRDB 119 " (cutoff:3.500A) removed outlier: 5.543A pdb=" N ARGDB 84 " --> pdb=" O THRDB 117 " (cutoff:3.500A) removed outlier: 11.409A pdb=" N TYRDB 119 " --> pdb=" O PHEDB 82 " (cutoff:3.500A) removed outlier: 16.375A pdb=" N PHEDB 82 " --> pdb=" O TYRDB 119 " (cutoff:3.500A) Processing sheet with id=BD7, first strand: chain 'DB' and resid 101 through 102 Processing sheet with id=BD8, first strand: chain 'DB' and resid 121 through 122 removed outlier: 3.529A pdb=" N THRDB 122 " --> pdb=" O THRDB 127 " (cutoff:3.500A) Processing sheet with id=BD9, first strand: chain 'DB' and resid 243 through 247 Processing sheet with id=BE1, first strand: chain 'DB' and resid 180 through 187 removed outlier: 4.632A pdb=" N THRDB 203 " --> pdb=" O GLUDB 207 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N GLUDB 207 " --> pdb=" O THRDB 203 " (cutoff:3.500A) removed outlier: 7.988A pdb=" N LYSDB 231 " --> pdb=" O GLUDB 239 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLUDB 239 " --> pdb=" O LYSDB 231 " (cutoff:3.500A) Processing sheet with id=BE2, first strand: chain 'DC' and resid 35 through 41 removed outlier: 6.114A pdb=" N THRDC 36 " --> pdb=" O ILEDC 57 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N ILEDC 57 " --> pdb=" O THRDC 36 " (cutoff:3.500A) removed outlier: 5.613A pdb=" N SERDC 38 " --> pdb=" O ALADC 55 " (cutoff:3.500A) Processing sheet with id=BE3, first strand: chain 'DC' and resid 75 through 77 Processing sheet with id=BE4, first strand: chain 'DC' and resid 92 through 95 removed outlier: 16.243A pdb=" N PHEDC 82 " --> pdb=" O TYRDC 119 " (cutoff:3.500A) removed outlier: 11.057A pdb=" N TYRDC 119 " --> pdb=" O PHEDC 82 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N ARGDC 84 " --> pdb=" O THRDC 117 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N GLNDC 308 " --> pdb=" O TYRDC 304 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VALDC 300 " --> pdb=" O LEUDC 312 " (cutoff:3.500A) removed outlier: 7.337A pdb=" N THRDC 299 " --> pdb=" O ILEDC 294 " (cutoff:3.500A) removed outlier: 5.323A pdb=" N ILEDC 294 " --> pdb=" O THRDC 299 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N VALDC 301 " --> pdb=" O TYRDC 292 " (cutoff:3.500A) removed outlier: 4.966A pdb=" N TYRDC 292 " --> pdb=" O VALDC 301 " (cutoff:3.500A) removed outlier: 7.142A pdb=" N ASNDC 303 " --> pdb=" O VALDC 290 " (cutoff:3.500A) Processing sheet with id=BE5, first strand: chain 'DC' and resid 135 through 136 removed outlier: 5.188A pdb=" N ARGDC 84 " --> pdb=" O THRDC 117 " (cutoff:3.500A) removed outlier: 11.057A pdb=" N TYRDC 119 " --> pdb=" O PHEDC 82 " (cutoff:3.500A) removed outlier: 16.243A pdb=" N PHEDC 82 " --> pdb=" O TYRDC 119 " (cutoff:3.500A) Processing sheet with id=BE6, first strand: chain 'DC' and resid 100 through 102 Processing sheet with id=BE7, first strand: chain 'DC' and resid 121 through 122 Processing sheet with id=BE8, first strand: chain 'DC' and resid 243 through 247 removed outlier: 7.151A pdb=" N THRDC 151 " --> pdb=" O GLNDC 281 " (cutoff:3.500A) removed outlier: 4.881A pdb=" N GLNDC 281 " --> pdb=" O THRDC 151 " (cutoff:3.500A) removed outlier: 6.947A pdb=" N SERDC 153 " --> pdb=" O THRDC 279 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N THRDC 279 " --> pdb=" O SERDC 153 " (cutoff:3.500A) removed outlier: 6.559A pdb=" N GLNDC 155 " --> pdb=" O VALDC 277 " (cutoff:3.500A) Processing sheet with id=BE9, first strand: chain 'DC' and resid 180 through 187 removed outlier: 3.801A pdb=" N THRDC 203 " --> pdb=" O GLUDC 207 " (cutoff:3.500A) removed outlier: 7.494A pdb=" N GLUDC 207 " --> pdb=" O THRDC 203 " (cutoff:3.500A) removed outlier: 6.955A pdb=" N LYSDC 231 " --> pdb=" O GLUDC 239 " (cutoff:3.500A) Processing sheet with id=BF1, first strand: chain 'DC' and resid 327 through 328 Processing sheet with id=BF2, first strand: chain 'DD' and resid 35 through 43 removed outlier: 3.517A pdb=" N GLYDD 56 " --> pdb=" O SERDD 38 " (cutoff:3.500A) removed outlier: 6.130A pdb=" N ALADD 40 " --> pdb=" O VALDD 54 " (cutoff:3.500A) removed outlier: 5.182A pdb=" N VALDD 54 " --> pdb=" O ALADD 40 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N METDD 42 " --> pdb=" O VALDD 52 " (cutoff:3.500A) removed outlier: 6.104A pdb=" N VALDD 52 " --> pdb=" O METDD 42 " (cutoff:3.500A) Processing sheet with id=BF3, first strand: chain 'DD' and resid 66 through 67 Processing sheet with id=BF4, first strand: chain 'DD' and resid 75 through 77 Processing sheet with id=BF5, first strand: chain 'DD' and resid 327 through 328 removed outlier: 16.116A pdb=" N PHEDD 82 " --> pdb=" O TYRDD 119 " (cutoff:3.500A) removed outlier: 11.186A pdb=" N TYRDD 119 " --> pdb=" O PHEDD 82 " (cutoff:3.500A) removed outlier: 5.815A pdb=" N ARGDD 84 " --> pdb=" O THRDD 117 " (cutoff:3.500A) Processing sheet with id=BF6, first strand: chain 'DD' and resid 345 through 346 removed outlier: 16.116A pdb=" N PHEDD 82 " --> pdb=" O TYRDD 119 " (cutoff:3.500A) removed outlier: 11.186A pdb=" N TYRDD 119 " --> pdb=" O PHEDD 82 " (cutoff:3.500A) removed outlier: 5.815A pdb=" N ARGDD 84 " --> pdb=" O THRDD 117 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ALADD 121 " --> pdb=" O LEUDD 312 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N LEUDD 312 " --> pdb=" O ALADD 121 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEUDD 312 " --> pdb=" O VALDD 300 " (cutoff:3.500A) removed outlier: 6.849A pdb=" N VALDD 300 " --> pdb=" O LEUDD 312 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N SERDD 291 " --> pdb=" O ASNDD 303 " (cutoff:3.500A) Processing sheet with id=BF7, first strand: chain 'DD' and resid 135 through 136 Processing sheet with id=BF8, first strand: chain 'DD' and resid 100 through 102 Processing sheet with id=BF9, first strand: chain 'DD' and resid 152 through 157 removed outlier: 7.222A pdb=" N ASNDD 157 " --> pdb=" O ILEDD 276 " (cutoff:3.500A) removed outlier: 5.494A pdb=" N ILEDD 276 " --> pdb=" O ASNDD 157 " (cutoff:3.500A) Processing sheet with id=BG1, first strand: chain 'DD' and resid 180 through 187 removed outlier: 4.103A pdb=" N THRDD 203 " --> pdb=" O GLUDD 207 " (cutoff:3.500A) removed outlier: 7.670A pdb=" N GLUDD 207 " --> pdb=" O THRDD 203 " (cutoff:3.500A) Processing sheet with id=BG2, first strand: chain 'DD' and resid 244 through 248 removed outlier: 4.492A pdb=" N ALADD 257 " --> pdb=" O THRDD 248 " (cutoff:3.500A) Processing sheet with id=BG3, first strand: chain 'DE' and resid 35 through 36 Processing sheet with id=BG4, first strand: chain 'DE' and resid 39 through 43 removed outlier: 4.184A pdb=" N GLYDE 51 " --> pdb=" O METDE 42 " (cutoff:3.500A) Processing sheet with id=BG5, first strand: chain 'DE' and resid 66 through 67 Processing sheet with id=BG6, first strand: chain 'DE' and resid 75 through 77 Processing sheet with id=BG7, first strand: chain 'DE' and resid 92 through 95 removed outlier: 16.311A pdb=" N PHEDE 82 " --> pdb=" O TYRDE 119 " (cutoff:3.500A) removed outlier: 11.476A pdb=" N TYRDE 119 " --> pdb=" O PHEDE 82 " (cutoff:3.500A) removed outlier: 5.963A pdb=" N ARGDE 84 " --> pdb=" O THRDE 117 " (cutoff:3.500A) Processing sheet with id=BG8, first strand: chain 'DE' and resid 345 through 347 removed outlier: 6.678A pdb=" N VALDE 316 " --> pdb=" O ARGDE 84 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ARGDE 84 " --> pdb=" O VALDE 316 " (cutoff:3.500A) removed outlier: 16.311A pdb=" N PHEDE 82 " --> pdb=" O TYRDE 119 " (cutoff:3.500A) removed outlier: 11.476A pdb=" N TYRDE 119 " --> pdb=" O PHEDE 82 " (cutoff:3.500A) removed outlier: 5.963A pdb=" N ARGDE 84 " --> pdb=" O THRDE 117 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALADE 121 " --> pdb=" O LEUDE 312 " (cutoff:3.500A) removed outlier: 6.480A pdb=" N LEUDE 312 " --> pdb=" O ALADE 121 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N VALDE 300 " --> pdb=" O LEUDE 312 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N SERDE 291 " --> pdb=" O ASNDE 303 " (cutoff:3.500A) Processing sheet with id=BG9, first strand: chain 'DE' and resid 135 through 136 removed outlier: 3.554A pdb=" N THRDE 122 " --> pdb=" O THRDE 127 " (cutoff:3.500A) Processing sheet with id=BH1, first strand: chain 'DE' and resid 101 through 102 Processing sheet with id=BH2, first strand: chain 'DE' and resid 243 through 248 removed outlier: 4.030A pdb=" N ALADE 257 " --> pdb=" O THRDE 248 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N ASNDE 157 " --> pdb=" O ILEDE 276 " (cutoff:3.500A) removed outlier: 5.847A pdb=" N ILEDE 276 " --> pdb=" O ASNDE 157 " (cutoff:3.500A) Processing sheet with id=BH3, first strand: chain 'DE' and resid 180 through 187 removed outlier: 7.095A pdb=" N GLUDE 207 " --> pdb=" O THRDE 203 " (cutoff:3.500A) Processing sheet with id=BH4, first strand: chain 'DE' and resid 327 through 328 removed outlier: 3.605A pdb=" N ALADE 327 " --> pdb=" O ALADE 335 " (cutoff:3.500A) Processing sheet with id=BH5, first strand: chain 'DF' and resid 34 through 36 removed outlier: 3.803A pdb=" N SERDF 34 " --> pdb=" O ASPDF 60 " (cutoff:3.500A) Processing sheet with id=BH6, first strand: chain 'DF' and resid 39 through 41 Processing sheet with id=BH7, first strand: chain 'DF' and resid 66 through 67 Processing sheet with id=BH8, first strand: chain 'DF' and resid 115 through 116 Processing sheet with id=BH9, first strand: chain 'DF' and resid 115 through 116 Processing sheet with id=BI1, first strand: chain 'DF' and resid 100 through 102 Processing sheet with id=BI2, first strand: chain 'DF' and resid 121 through 122 Processing sheet with id=BI3, first strand: chain 'DF' and resid 243 through 247 removed outlier: 3.756A pdb=" N SERDF 153 " --> pdb=" O ASNDF 280 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N ALADF 278 " --> pdb=" O GLNDF 155 " (cutoff:3.500A) Processing sheet with id=BI4, first strand: chain 'DF' and resid 180 through 187 removed outlier: 3.511A pdb=" N THRDF 228 " --> pdb=" O VALDF 210 " (cutoff:3.500A) Processing sheet with id=BI5, first strand: chain 'DF' and resid 289 through 294 removed outlier: 3.724A pdb=" N SERDF 291 " --> pdb=" O ASNDF 303 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N GLYDF 313 " --> pdb=" O VALDF 300 " (cutoff:3.500A) removed outlier: 7.219A pdb=" N GLYDF 302 " --> pdb=" O VALDF 311 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N VALDF 311 " --> pdb=" O GLYDF 302 " (cutoff:3.500A) Processing sheet with id=BI6, first strand: chain 'DG' and resid 35 through 36 Processing sheet with id=BI7, first strand: chain 'DG' and resid 39 through 41 Processing sheet with id=BI8, first strand: chain 'DG' and resid 66 through 67 Processing sheet with id=BI9, first strand: chain 'DG' and resid 75 through 77 Processing sheet with id=BJ1, first strand: chain 'DG' and resid 92 through 95 removed outlier: 16.054A pdb=" N PHEDG 82 " --> pdb=" O TYRDG 119 " (cutoff:3.500A) removed outlier: 11.083A pdb=" N TYRDG 119 " --> pdb=" O PHEDG 82 " (cutoff:3.500A) removed outlier: 5.755A pdb=" N ARGDG 84 " --> pdb=" O THRDG 117 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N GLUDG 309 " --> pdb=" O TYRDG 304 " (cutoff:3.500A) removed outlier: 7.269A pdb=" N TYRDG 304 " --> pdb=" O GLUDG 309 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N VALDG 311 " --> pdb=" O GLYDG 302 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N GLYDG 302 " --> pdb=" O VALDG 311 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLYDG 313 " --> pdb=" O VALDG 300 " (cutoff:3.500A) Processing sheet with id=BJ2, first strand: chain 'DG' and resid 135 through 136 removed outlier: 5.755A pdb=" N ARGDG 84 " --> pdb=" O THRDG 117 " (cutoff:3.500A) removed outlier: 11.083A pdb=" N TYRDG 119 " --> pdb=" O PHEDG 82 " (cutoff:3.500A) removed outlier: 16.054A pdb=" N PHEDG 82 " --> pdb=" O TYRDG 119 " (cutoff:3.500A) Processing sheet with id=BJ3, first strand: chain 'DG' and resid 100 through 101 Processing sheet with id=BJ4, first strand: chain 'DG' and resid 121 through 122 Processing sheet with id=BJ5, first strand: chain 'DG' and resid 243 through 247 removed outlier: 4.017A pdb=" N ALADG 278 " --> pdb=" O GLNDG 155 " (cutoff:3.500A) Processing sheet with id=BJ6, first strand: chain 'DG' and resid 180 through 187 removed outlier: 3.821A pdb=" N THRDG 203 " --> pdb=" O GLUDG 207 " (cutoff:3.500A) removed outlier: 7.413A pdb=" N GLUDG 207 " --> pdb=" O THRDG 203 " (cutoff:3.500A) Processing sheet with id=BJ7, first strand: chain 'DG' and resid 327 through 328 Processing sheet with id=BJ8, first strand: chain 'DH' and resid 35 through 36 Processing sheet with id=BJ9, first strand: chain 'DH' and resid 39 through 41 Processing sheet with id=BK1, first strand: chain 'DH' and resid 75 through 77 Processing sheet with id=BK2, first strand: chain 'DH' and resid 135 through 136 removed outlier: 3.561A pdb=" N GLNDH 310 " --> pdb=" O GLYDH 302 " (cutoff:3.500A) removed outlier: 6.264A pdb=" N VALDH 300 " --> pdb=" O LEUDH 312 " (cutoff:3.500A) Processing sheet with id=BK3, first strand: chain 'DH' and resid 135 through 136 removed outlier: 3.608A pdb=" N THRDH 117 " --> pdb=" O ARGDH 84 " (cutoff:3.500A) removed outlier: 5.633A pdb=" N ARGDH 84 " --> pdb=" O THRDH 117 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N VALDH 333 " --> pdb=" O GLNDH 329 " (cutoff:3.500A) Processing sheet with id=BK4, first strand: chain 'DH' and resid 100 through 102 Processing sheet with id=BK5, first strand: chain 'DH' and resid 121 through 122 Processing sheet with id=BK6, first strand: chain 'DH' and resid 243 through 247 removed outlier: 3.643A pdb=" N ILEDH 246 " --> pdb=" O PHEDH 259 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N PHEDH 259 " --> pdb=" O ILEDH 246 " (cutoff:3.500A) Processing sheet with id=BK7, first strand: chain 'DH' and resid 180 through 182 Processing sheet with id=BK8, first strand: chain 'DH' and resid 180 through 182 Processing sheet with id=BK9, first strand: chain 'DH' and resid 317 through 318 Processing sheet with id=BL1, first strand: chain 'DI' and resid 35 through 36 Processing sheet with id=BL2, first strand: chain 'DI' and resid 39 through 42 removed outlier: 4.155A pdb=" N GLYDI 51 " --> pdb=" O METDI 42 " (cutoff:3.500A) Processing sheet with id=BL3, first strand: chain 'DI' and resid 66 through 68 Processing sheet with id=BL4, first strand: chain 'DI' and resid 75 through 77 Processing sheet with id=BL5, first strand: chain 'DI' and resid 92 through 95 removed outlier: 15.962A pdb=" N PHEDI 82 " --> pdb=" O TYRDI 119 " (cutoff:3.500A) removed outlier: 11.032A pdb=" N TYRDI 119 " --> pdb=" O PHEDI 82 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N ARGDI 84 " --> pdb=" O THRDI 117 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VALDI 300 " --> pdb=" O LEUDI 312 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N SERDI 291 " --> pdb=" O ASNDI 303 " (cutoff:3.500A) Processing sheet with id=BL6, first strand: chain 'DI' and resid 135 through 136 removed outlier: 5.072A pdb=" N ARGDI 84 " --> pdb=" O THRDI 117 " (cutoff:3.500A) removed outlier: 11.032A pdb=" N TYRDI 119 " --> pdb=" O PHEDI 82 " (cutoff:3.500A) removed outlier: 15.962A pdb=" N PHEDI 82 " --> pdb=" O TYRDI 119 " (cutoff:3.500A) Processing sheet with id=BL7, first strand: chain 'DI' and resid 101 through 102 Processing sheet with id=BL8, first strand: chain 'DI' and resid 121 through 122 removed outlier: 3.538A pdb=" N THRDI 122 " --> pdb=" O THRDI 127 " (cutoff:3.500A) Processing sheet with id=BL9, first strand: chain 'DI' and resid 243 through 247 removed outlier: 7.295A pdb=" N THRDI 151 " --> pdb=" O GLNDI 281 " (cutoff:3.500A) removed outlier: 4.934A pdb=" N GLNDI 281 " --> pdb=" O THRDI 151 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N SERDI 153 " --> pdb=" O THRDI 279 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N THRDI 279 " --> pdb=" O SERDI 153 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N GLNDI 155 " --> pdb=" O VALDI 277 " (cutoff:3.500A) Processing sheet with id=BM1, first strand: chain 'DI' and resid 180 through 187 removed outlier: 7.037A pdb=" N GLUDI 207 " --> pdb=" O THRDI 203 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VALDI 210 " --> pdb=" O THRDI 228 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N THRDI 228 " --> pdb=" O VALDI 210 " (cutoff:3.500A) Processing sheet with id=BM2, first strand: chain 'DI' and resid 327 through 328 removed outlier: 3.560A pdb=" N ALADI 327 " --> pdb=" O ALADI 335 " (cutoff:3.500A) Processing sheet with id=BM3, first strand: chain 'DJ' and resid 35 through 41 removed outlier: 6.094A pdb=" N THRDJ 36 " --> pdb=" O ILEDJ 57 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N ILEDJ 57 " --> pdb=" O THRDJ 36 " (cutoff:3.500A) removed outlier: 6.213A pdb=" N SERDJ 38 " --> pdb=" O ALADJ 55 " (cutoff:3.500A) Processing sheet with id=BM4, first strand: chain 'DJ' and resid 66 through 68 removed outlier: 3.807A pdb=" N THRDJ 67 " --> pdb=" O LEUDJ 361 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LEUDJ 361 " --> pdb=" O THRDJ 67 " (cutoff:3.500A) No H-bonds generated for sheet with id=BM4 Processing sheet with id=BM5, first strand: chain 'DJ' and resid 75 through 77 Processing sheet with id=BM6, first strand: chain 'DJ' and resid 92 through 95 removed outlier: 16.141A pdb=" N PHEDJ 82 " --> pdb=" O TYRDJ 119 " (cutoff:3.500A) removed outlier: 11.169A pdb=" N TYRDJ 119 " --> pdb=" O PHEDJ 82 " (cutoff:3.500A) removed outlier: 5.324A pdb=" N ARGDJ 84 " --> pdb=" O THRDJ 117 " (cutoff:3.500A) Processing sheet with id=BM7, first strand: chain 'DJ' and resid 92 through 95 removed outlier: 4.141A pdb=" N ARGDJ 84 " --> pdb=" O VALDJ 316 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N VALDJ 316 " --> pdb=" O ARGDJ 84 " (cutoff:3.500A) removed outlier: 12.268A pdb=" N VALDJ 86 " --> pdb=" O GLNDJ 314 " (cutoff:3.500A) removed outlier: 15.822A pdb=" N GLNDJ 314 " --> pdb=" O VALDJ 86 " (cutoff:3.500A) Processing sheet with id=BM8, first strand: chain 'DJ' and resid 135 through 136 removed outlier: 16.163A pdb=" N GLNDJ 115 " --> pdb=" O ALADJ 318 " (cutoff:3.500A) removed outlier: 12.669A pdb=" N ALADJ 318 " --> pdb=" O GLNDJ 115 " (cutoff:3.500A) removed outlier: 7.076A pdb=" N THRDJ 117 " --> pdb=" O VALDJ 316 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N VALDJ 316 " --> pdb=" O THRDJ 117 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLNDJ 314 " --> pdb=" O TYRDJ 119 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLNDJ 310 " --> pdb=" O GLYDJ 302 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N VALDJ 300 " --> pdb=" O LEUDJ 312 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N SERDJ 291 " --> pdb=" O ASNDJ 303 " (cutoff:3.500A) Processing sheet with id=BM9, first strand: chain 'DJ' and resid 100 through 102 Processing sheet with id=BN1, first strand: chain 'DJ' and resid 121 through 122 removed outlier: 3.591A pdb=" N THRDJ 122 " --> pdb=" O THRDJ 127 " (cutoff:3.500A) Processing sheet with id=BN2, first strand: chain 'DJ' and resid 243 through 247 removed outlier: 6.922A pdb=" N ASNDJ 157 " --> pdb=" O ILEDJ 276 " (cutoff:3.500A) removed outlier: 5.845A pdb=" N ILEDJ 276 " --> pdb=" O ASNDJ 157 " (cutoff:3.500A) Processing sheet with id=BN3, first strand: chain 'DJ' and resid 180 through 187 removed outlier: 3.679A pdb=" N THRDJ 203 " --> pdb=" O GLUDJ 207 " (cutoff:3.500A) removed outlier: 7.448A pdb=" N GLUDJ 207 " --> pdb=" O THRDJ 203 " (cutoff:3.500A) removed outlier: 7.864A pdb=" N LYSDJ 231 " --> pdb=" O GLUDJ 239 " (cutoff:3.500A) Processing sheet with id=BN4, first strand: chain 'DJ' and resid 327 through 329 removed outlier: 4.692A pdb=" N VALDJ 333 " --> pdb=" O GLNDJ 329 " (cutoff:3.500A) Processing sheet with id=BN5, first strand: chain 'DK' and resid 35 through 42 removed outlier: 5.691A pdb=" N THRDK 36 " --> pdb=" O ILEDK 57 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N ILEDK 57 " --> pdb=" O THRDK 36 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N SERDK 38 " --> pdb=" O ALADK 55 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N GLYDK 51 " --> pdb=" O METDK 42 " (cutoff:3.500A) Processing sheet with id=BN6, first strand: chain 'DK' and resid 67 through 68 Processing sheet with id=BN7, first strand: chain 'DK' and resid 75 through 77 Processing sheet with id=BN8, first strand: chain 'DK' and resid 135 through 136 removed outlier: 3.509A pdb=" N GLNDK 310 " --> pdb=" O GLYDK 302 " (cutoff:3.500A) removed outlier: 6.239A pdb=" N VALDK 300 " --> pdb=" O LEUDK 312 " (cutoff:3.500A) Processing sheet with id=BN9, first strand: chain 'DK' and resid 135 through 136 removed outlier: 3.614A pdb=" N THRDK 117 " --> pdb=" O ARGDK 84 " (cutoff:3.500A) removed outlier: 5.958A pdb=" N ARGDK 84 " --> pdb=" O THRDK 117 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N VALDK 333 " --> pdb=" O GLNDK 329 " (cutoff:3.500A) Processing sheet with id=BO1, first strand: chain 'DK' and resid 100 through 102 Processing sheet with id=BO2, first strand: chain 'DK' and resid 121 through 122 Processing sheet with id=BO3, first strand: chain 'DK' and resid 243 through 247 removed outlier: 3.638A pdb=" N PHEDK 259 " --> pdb=" O ILEDK 246 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALADK 278 " --> pdb=" O GLNDK 155 " (cutoff:3.500A) removed outlier: 7.230A pdb=" N ASNDK 157 " --> pdb=" O ILEDK 276 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N ILEDK 276 " --> pdb=" O ASNDK 157 " (cutoff:3.500A) Processing sheet with id=BO4, first strand: chain 'DK' and resid 180 through 187 removed outlier: 6.982A pdb=" N GLUDK 207 " --> pdb=" O THRDK 203 " (cutoff:3.500A) Processing sheet with id=BO5, first strand: chain 'DK' and resid 317 through 318 3622 hydrogen bonds defined for protein. 9903 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: 54.52 Time building geometry restraints manager: 30.44 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 30610 1.34 - 1.46: 13435 1.46 - 1.57: 44300 1.57 - 1.69: 0 1.69 - 1.81: 522 Bond restraints: 88867 Sorted by residual: bond pdb=" C GLN F 137 " pdb=" N PRO F 138 " ideal model delta sigma weight residual 1.336 1.353 -0.017 1.08e-02 8.57e+03 2.45e+00 bond pdb=" C GLN Q 137 " pdb=" N PRO Q 138 " ideal model delta sigma weight residual 1.336 1.352 -0.016 1.08e-02 8.57e+03 2.28e+00 bond pdb=" C GLN O 137 " pdb=" N PRO O 138 " ideal model delta sigma weight residual 1.336 1.352 -0.016 1.08e-02 8.57e+03 2.26e+00 bond pdb=" C GLN C 137 " pdb=" N PRO C 138 " ideal model delta sigma weight residual 1.336 1.351 -0.015 1.08e-02 8.57e+03 2.00e+00 bond pdb=" C GLN N 137 " pdb=" N PRO N 138 " ideal model delta sigma weight residual 1.336 1.351 -0.015 1.08e-02 8.57e+03 1.88e+00 ... (remaining 88862 not shown) Histogram of bond angle deviations from ideal: 97.96 - 105.17: 1524 105.17 - 112.38: 45952 112.38 - 119.58: 28290 119.58 - 126.79: 44534 126.79 - 134.00: 640 Bond angle restraints: 120940 Sorted by residual: angle pdb=" C SER a 50 " pdb=" CA SER a 50 " pdb=" CB SER a 50 " ideal model delta sigma weight residual 117.23 110.66 6.57 1.36e+00 5.41e-01 2.33e+01 angle pdb=" N GLY X 188 " pdb=" CA GLY X 188 " pdb=" C GLY X 188 " ideal model delta sigma weight residual 112.50 116.89 -4.39 1.16e+00 7.43e-01 1.43e+01 angle pdb=" N VAL W 170 " pdb=" CA VAL W 170 " pdb=" C VAL W 170 " ideal model delta sigma weight residual 113.47 109.67 3.80 1.01e+00 9.80e-01 1.41e+01 angle pdb=" N VAL c 158 " pdb=" CA VAL c 158 " pdb=" C VAL c 158 " ideal model delta sigma weight residual 113.53 109.92 3.61 9.80e-01 1.04e+00 1.36e+01 angle pdb=" N SERDI 340 " pdb=" CA SERDI 340 " pdb=" C SERDI 340 " ideal model delta sigma weight residual 114.04 109.55 4.49 1.24e+00 6.50e-01 1.31e+01 ... (remaining 120935 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.97: 51044 17.97 - 35.95: 1896 35.95 - 53.92: 273 53.92 - 71.89: 44 71.89 - 89.87: 29 Dihedral angle restraints: 53286 sinusoidal: 19897 harmonic: 33389 Sorted by residual: dihedral pdb=" CA SER e 50 " pdb=" C SER e 50 " pdb=" N LEU e 51 " pdb=" CA LEU e 51 " ideal model delta harmonic sigma weight residual 180.00 158.18 21.82 0 5.00e+00 4.00e-02 1.90e+01 dihedral pdb=" CA SER d 50 " pdb=" C SER d 50 " pdb=" N LEU d 51 " pdb=" CA LEU d 51 " ideal model delta harmonic sigma weight residual 180.00 159.71 20.29 0 5.00e+00 4.00e-02 1.65e+01 dihedral pdb=" CA LEU d 78 " pdb=" C LEU d 78 " pdb=" N ASP d 79 " pdb=" CA ASP d 79 " ideal model delta harmonic sigma weight residual 180.00 163.53 16.47 0 5.00e+00 4.00e-02 1.09e+01 ... (remaining 53283 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.032: 9669 0.032 - 0.064: 3018 0.064 - 0.095: 981 0.095 - 0.127: 577 0.127 - 0.159: 30 Chirality restraints: 14275 Sorted by residual: chirality pdb=" CB ILEDB 139 " pdb=" CA ILEDB 139 " pdb=" CG1 ILEDB 139 " pdb=" CG2 ILEDB 139 " both_signs ideal model delta sigma weight residual False 2.64 2.49 0.16 2.00e-01 2.50e+01 6.32e-01 chirality pdb=" CB ILEDD 139 " pdb=" CA ILEDD 139 " pdb=" CG1 ILEDD 139 " pdb=" CG2 ILEDD 139 " both_signs ideal model delta sigma weight residual False 2.64 2.49 0.15 2.00e-01 2.50e+01 5.82e-01 chirality pdb=" CB ILEDC 139 " pdb=" CA ILEDC 139 " pdb=" CG1 ILEDC 139 " pdb=" CG2 ILEDC 139 " both_signs ideal model delta sigma weight residual False 2.64 2.50 0.15 2.00e-01 2.50e+01 5.56e-01 ... (remaining 14272 not shown) Planarity restraints: 16247 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA THR e 7 " -0.009 2.00e-02 2.50e+03 1.75e-02 3.08e+00 pdb=" C THR e 7 " 0.030 2.00e-02 2.50e+03 pdb=" O THR e 7 " -0.011 2.00e-02 2.50e+03 pdb=" N ALA e 8 " -0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA THR a 7 " 0.009 2.00e-02 2.50e+03 1.74e-02 3.02e+00 pdb=" C THR a 7 " -0.030 2.00e-02 2.50e+03 pdb=" O THR a 7 " 0.011 2.00e-02 2.50e+03 pdb=" N ALA a 8 " 0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C VAL b 129 " -0.028 5.00e-02 4.00e+02 4.30e-02 2.95e+00 pdb=" N PRO b 130 " 0.074 5.00e-02 4.00e+02 pdb=" CA PRO b 130 " -0.022 5.00e-02 4.00e+02 pdb=" CD PRO b 130 " -0.024 5.00e-02 4.00e+02 ... (remaining 16244 not shown) Histogram of nonbonded interaction distances: 2.13 - 2.69: 2292 2.69 - 3.24: 88668 3.24 - 3.79: 134469 3.79 - 4.35: 172382 4.35 - 4.90: 296115 Nonbonded interactions: 693926 Sorted by model distance: nonbonded pdb=" O ILEDA 156 " pdb=" OG SERDA 266 " model vdw 2.132 2.440 nonbonded pdb=" OG1 THR A 177 " pdb=" OD1 ASN A 202 " model vdw 2.134 2.440 nonbonded pdb=" O LEU P 45 " pdb=" OG1 THR P 70 " model vdw 2.175 2.440 nonbonded pdb=" OD1 ASP b 150 " pdb=" OG1 THR b 154 " model vdw 2.194 2.440 nonbonded pdb=" OG SER H 57 " pdb=" OG1 THR H 60 " model vdw 2.198 2.440 ... (remaining 693921 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 2 through 51 or resid 66 through 260)) selection = (chain 'B' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'C' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'D' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'E' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'F' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'G' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'H' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'I' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'J' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'K' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'L' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'M' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'N' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'O' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'P' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'Q' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'R' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'S' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'T' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'U' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'V' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'W' and (resid 2 through 51 or resid 66 through 260)) selection = (chain 'X' and (resid 2 through 51 or resid 66 through 260)) } ncs_group { reference = chain 'DA' selection = chain 'DB' selection = chain 'DC' selection = chain 'DD' selection = chain 'DE' selection = chain 'DF' selection = chain 'DG' selection = chain 'DH' selection = chain 'DI' selection = chain 'DJ' selection = chain 'DK' } ncs_group { reference = (chain 'a' and resid 2 through 249) selection = chain 'b' selection = (chain 'c' and resid 2 through 249) selection = (chain 'd' and resid 2 through 249) selection = (chain 'e' and resid 2 through 249) } 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: 7.460 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.100 Extract box with map and model: 28.530 Check model and map are aligned: 1.010 Set scattering table: 0.660 Process input model: 207.300 Find NCS groups from input model: 5.340 Set up NCS constraints: 0.590 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: 0.020 Load rotamer database and sin/cos tables:2.450 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 253.460 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8179 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 : 0.003 0.041 88867 Z= 0.202 Angle : 0.477 6.569 120940 Z= 0.271 Chirality : 0.039 0.159 14275 Planarity : 0.003 0.043 16247 Dihedral : 9.893 89.868 31948 Min Nonbonded Distance : 2.132 Molprobity Statistics. All-atom Clashscore : 7.96 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.35 % Favored : 95.64 % Rotamer: Outliers : 2.78 % Allowed : 6.52 % Favored : 90.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.63 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.73 (0.08), residues: 11724 helix: 3.71 (0.10), residues: 2403 sheet: -0.29 (0.10), residues: 2825 loop : -0.38 (0.08), residues: 6496 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP W 6 HIS 0.002 0.000 HISDJ 194 PHE 0.010 0.001 PHEDJ 3 TYR 0.011 0.001 TYR R 240 ARG 0.003 0.000 ARG M 73 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23448 Ramachandran restraints generated. 11724 Oldfield, 0 Emsley, 11724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23448 Ramachandran restraints generated. 11724 Oldfield, 0 Emsley, 11724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2974 residues out of total 9580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 266 poor density : 2708 time to evaluate : 8.108 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: A 189 GLU cc_start: 0.7615 (mm-30) cc_final: 0.7403 (mm-30) REVERT: A 218 TYR cc_start: 0.8611 (m-10) cc_final: 0.8400 (m-10) REVERT: B 2 ILE cc_start: 0.8948 (mt) cc_final: 0.8682 (mt) REVERT: B 38 ARG cc_start: 0.8105 (ptm160) cc_final: 0.7702 (ttp-110) REVERT: B 64 SER cc_start: 0.8930 (m) cc_final: 0.8672 (m) REVERT: B 78 GLU cc_start: 0.7946 (pm20) cc_final: 0.7670 (pm20) REVERT: B 94 ASP cc_start: 0.7553 (m-30) cc_final: 0.7097 (m-30) REVERT: B 140 ILE cc_start: 0.8576 (mm) cc_final: 0.8200 (mm) REVERT: B 218 TYR cc_start: 0.8696 (m-80) cc_final: 0.6783 (m-80) REVERT: C 13 ASP cc_start: 0.7780 (t0) cc_final: 0.7576 (t0) REVERT: C 26 LEU cc_start: 0.9318 (OUTLIER) cc_final: 0.9025 (tt) REVERT: C 255 GLN cc_start: 0.9325 (tm-30) cc_final: 0.9091 (tm-30) REVERT: D 13 ASP cc_start: 0.8170 (t70) cc_final: 0.7701 (t70) REVERT: D 50 ARG cc_start: 0.8790 (mtp180) cc_final: 0.8453 (mtp85) REVERT: D 256 LYS cc_start: 0.8039 (mtmm) cc_final: 0.7744 (mtmm) REVERT: E 9 LYS cc_start: 0.8946 (mtpt) cc_final: 0.8665 (mtpt) REVERT: E 26 LEU cc_start: 0.9434 (OUTLIER) cc_final: 0.8885 (tt) REVERT: E 28 ASN cc_start: 0.9052 (OUTLIER) cc_final: 0.8723 (p0) REVERT: E 73 ARG cc_start: 0.8718 (tmm-80) cc_final: 0.8480 (ptm160) REVERT: E 123 ASP cc_start: 0.8011 (p0) cc_final: 0.7773 (p0) REVERT: E 215 TYR cc_start: 0.7940 (m-10) cc_final: 0.7514 (m-10) REVERT: F 64 SER cc_start: 0.8972 (t) cc_final: 0.8610 (p) REVERT: F 92 SER cc_start: 0.8777 (m) cc_final: 0.8152 (p) REVERT: F 180 ASN cc_start: 0.8544 (t0) cc_final: 0.8135 (t0) REVERT: F 220 GLU cc_start: 0.7950 (tt0) cc_final: 0.7707 (tt0) REVERT: F 225 ASN cc_start: 0.8744 (t0) cc_final: 0.8373 (t0) REVERT: F 255 GLN cc_start: 0.8568 (tt0) cc_final: 0.8230 (tm-30) REVERT: G 13 ASP cc_start: 0.7765 (t70) cc_final: 0.7383 (t0) REVERT: G 51 GLN cc_start: 0.8441 (tp40) cc_final: 0.7721 (tp-100) REVERT: G 228 GLU cc_start: 0.7653 (pm20) cc_final: 0.6816 (pm20) REVERT: G 240 TYR cc_start: 0.9123 (t80) cc_final: 0.8908 (t80) REVERT: H 37 GLN cc_start: 0.8374 (mt0) cc_final: 0.8070 (mt0) REVERT: H 38 ARG cc_start: 0.8422 (ptm160) cc_final: 0.8202 (ptm-80) REVERT: H 179 MET cc_start: 0.8863 (tpp) cc_final: 0.8535 (tpp) REVERT: H 218 TYR cc_start: 0.8943 (m-80) cc_final: 0.8490 (m-80) REVERT: H 245 LYS cc_start: 0.8642 (mmmt) cc_final: 0.8442 (mmmm) REVERT: H 255 GLN cc_start: 0.8832 (tt0) cc_final: 0.8387 (tm-30) REVERT: H 256 LYS cc_start: 0.9152 (tptt) cc_final: 0.8850 (tptp) REVERT: I 38 ARG cc_start: 0.8383 (ptm-80) cc_final: 0.8118 (ttp-110) REVERT: I 181 ASP cc_start: 0.8320 (p0) cc_final: 0.8057 (p0) REVERT: I 232 ASN cc_start: 0.8662 (m-40) cc_final: 0.8291 (m110) REVERT: I 248 SER cc_start: 0.9364 (t) cc_final: 0.9116 (p) REVERT: J 38 ARG cc_start: 0.7286 (ptm-80) cc_final: 0.7075 (ttp80) REVERT: J 46 TYR cc_start: 0.9015 (m-80) cc_final: 0.8534 (m-80) REVERT: J 78 GLU cc_start: 0.7591 (pm20) cc_final: 0.6926 (pm20) REVERT: J 111 THR cc_start: 0.8685 (p) cc_final: 0.8411 (p) REVERT: J 123 ASP cc_start: 0.8210 (p0) cc_final: 0.7816 (p0) REVERT: J 175 LEU cc_start: 0.8823 (OUTLIER) cc_final: 0.8479 (pp) REVERT: K 9 LYS cc_start: 0.8637 (ttmt) cc_final: 0.8370 (ttpp) REVERT: K 42 GLU cc_start: 0.7060 (OUTLIER) cc_final: 0.6586 (tm-30) REVERT: K 43 ASP cc_start: 0.8057 (p0) cc_final: 0.7608 (p0) REVERT: K 147 LEU cc_start: 0.9218 (mt) cc_final: 0.8984 (mp) REVERT: K 259 GLN cc_start: 0.8107 (mt0) cc_final: 0.7558 (mt0) REVERT: L 45 LEU cc_start: 0.8881 (pt) cc_final: 0.8675 (pt) REVERT: L 80 LEU cc_start: 0.9021 (tp) cc_final: 0.8247 (tp) REVERT: L 106 MET cc_start: 0.7880 (tpp) cc_final: 0.7385 (tpp) REVERT: L 137 GLN cc_start: 0.7526 (tp40) cc_final: 0.7221 (tp40) REVERT: L 185 GLU cc_start: 0.7785 (OUTLIER) cc_final: 0.7464 (tp30) REVERT: M 20 ASP cc_start: 0.7482 (m-30) cc_final: 0.7239 (m-30) REVERT: M 58 GLU cc_start: 0.7961 (tp30) cc_final: 0.7743 (tp30) REVERT: M 78 GLU cc_start: 0.7348 (pt0) cc_final: 0.7111 (pt0) REVERT: M 98 LYS cc_start: 0.8204 (OUTLIER) cc_final: 0.7951 (ttpp) REVERT: M 169 GLN cc_start: 0.7711 (tm-30) cc_final: 0.7447 (tm-30) REVERT: N 42 GLU cc_start: 0.8047 (pp20) cc_final: 0.7534 (pp20) REVERT: N 245 LYS cc_start: 0.9057 (tptt) cc_final: 0.8856 (tptm) REVERT: N 252 GLN cc_start: 0.9121 (mm-40) cc_final: 0.8820 (mm110) REVERT: O 2 ILE cc_start: 0.7951 (tp) cc_final: 0.7629 (tp) REVERT: O 225 ASN cc_start: 0.8560 (t0) cc_final: 0.8269 (t0) REVERT: O 241 GLU cc_start: 0.7254 (OUTLIER) cc_final: 0.7043 (tp30) REVERT: P 16 GLN cc_start: 0.8392 (tp40) cc_final: 0.8141 (tp40) REVERT: P 36 ARG cc_start: 0.8031 (ttp80) cc_final: 0.7822 (ttp80) REVERT: P 93 LYS cc_start: 0.9034 (mtmt) cc_final: 0.8829 (mtmt) REVERT: P 137 GLN cc_start: 0.8080 (tp40) cc_final: 0.7802 (tp40) REVERT: P 225 ASN cc_start: 0.8767 (t0) cc_final: 0.7993 (t0) REVERT: P 235 GLN cc_start: 0.7888 (tm-30) cc_final: 0.7523 (tm-30) REVERT: Q 141 THR cc_start: 0.8967 (OUTLIER) cc_final: 0.8681 (p) REVERT: Q 185 GLU cc_start: 0.7193 (tm-30) cc_final: 0.6941 (tm-30) REVERT: R 43 ASP cc_start: 0.8055 (OUTLIER) cc_final: 0.7723 (p0) REVERT: R 228 GLU cc_start: 0.6947 (tm-30) cc_final: 0.6607 (tm-30) REVERT: R 236 VAL cc_start: 0.9179 (p) cc_final: 0.8971 (m) REVERT: S 9 LYS cc_start: 0.8379 (ttpp) cc_final: 0.7777 (tttm) REVERT: S 175 LEU cc_start: 0.8535 (OUTLIER) cc_final: 0.8055 (pp) REVERT: S 194 GLU cc_start: 0.8880 (pp20) cc_final: 0.8660 (pp20) REVERT: S 218 TYR cc_start: 0.8963 (m-80) cc_final: 0.8722 (m-80) REVERT: T 9 LYS cc_start: 0.8902 (ttpt) cc_final: 0.8395 (tttm) REVERT: U 36 ARG cc_start: 0.8034 (ptt90) cc_final: 0.7513 (ptm160) REVERT: U 62 LEU cc_start: 0.8677 (mt) cc_final: 0.8418 (mp) REVERT: U 245 LYS cc_start: 0.8755 (tptt) cc_final: 0.8548 (tptt) REVERT: a 71 LEU cc_start: 0.9200 (OUTLIER) cc_final: 0.8865 (pp) REVERT: a 140 ASP cc_start: 0.7151 (p0) cc_final: 0.6772 (p0) REVERT: a 170 GLU cc_start: 0.7988 (pm20) cc_final: 0.7686 (pm20) REVERT: a 243 ARG cc_start: 0.7559 (ptp90) cc_final: 0.6831 (ptt180) REVERT: b 9 MET cc_start: 0.8305 (ppp) cc_final: 0.8038 (ppp) REVERT: b 54 ARG cc_start: 0.8571 (mtt90) cc_final: 0.6050 (mmt180) REVERT: b 65 ASP cc_start: 0.8233 (p0) cc_final: 0.7754 (p0) REVERT: b 219 ASP cc_start: 0.8317 (m-30) cc_final: 0.7915 (m-30) REVERT: c 25 ASN cc_start: 0.8726 (m-40) cc_final: 0.8469 (m-40) REVERT: c 228 GLU cc_start: 0.8399 (mt-10) cc_final: 0.8195 (mt-10) REVERT: d 28 ASN cc_start: 0.8545 (p0) cc_final: 0.8295 (p0) REVERT: d 65 ASP cc_start: 0.8098 (p0) cc_final: 0.7776 (p0) REVERT: d 78 LEU cc_start: 0.9099 (OUTLIER) cc_final: 0.8873 (pp) REVERT: e 70 GLN cc_start: 0.6448 (mt0) cc_final: 0.6194 (mt0) REVERT: e 154 THR cc_start: 0.8174 (p) cc_final: 0.7969 (p) REVERT: e 193 LEU cc_start: 0.9087 (mt) cc_final: 0.8872 (mt) REVERT: e 198 SER cc_start: 0.8246 (t) cc_final: 0.7953 (t) REVERT: e 200 ARG cc_start: 0.8593 (mtm-85) cc_final: 0.8349 (mtm-85) REVERT: V 38 ARG cc_start: 0.7795 (ttp-110) cc_final: 0.7546 (ptt180) REVERT: V 43 ASP cc_start: 0.7578 (p0) cc_final: 0.7344 (p0) REVERT: V 46 TYR cc_start: 0.8948 (m-80) cc_final: 0.8726 (m-80) REVERT: V 78 GLU cc_start: 0.6739 (pt0) cc_final: 0.6115 (pt0) REVERT: V 98 LYS cc_start: 0.8455 (tttt) cc_final: 0.8218 (ttpt) REVERT: V 156 VAL cc_start: 0.8968 (OUTLIER) cc_final: 0.8736 (p) REVERT: V 245 LYS cc_start: 0.8928 (tptt) cc_final: 0.8324 (tptp) REVERT: V 253 MET cc_start: 0.8351 (ptp) cc_final: 0.8039 (ptp) REVERT: W 36 ARG cc_start: 0.7612 (ptm160) cc_final: 0.6971 (ptm160) REVERT: W 103 PHE cc_start: 0.8597 (m-80) cc_final: 0.8276 (m-80) REVERT: X 6 TRP cc_start: 0.7463 (m-10) cc_final: 0.6961 (m-90) REVERT: X 45 LEU cc_start: 0.7521 (pp) cc_final: 0.7283 (pt) REVERT: X 94 ASP cc_start: 0.7650 (m-30) cc_final: 0.7199 (m-30) REVERT: X 117 ASP cc_start: 0.8180 (t0) cc_final: 0.7971 (t70) REVERT: X 225 ASN cc_start: 0.8077 (p0) cc_final: 0.7667 (p0) REVERT: DA 71 ARG cc_start: 0.7115 (mtp180) cc_final: 0.6892 (ttt180) REVERT: DA 93 PHE cc_start: 0.8321 (m-10) cc_final: 0.7819 (m-10) REVERT: DA 105 ASN cc_start: 0.7752 (m110) cc_final: 0.7185 (m110) REVERT: DA 114 MET cc_start: 0.8663 (mpp) cc_final: 0.7775 (mpp) REVERT: DB 18 ASP cc_start: 0.7977 (m-30) cc_final: 0.7694 (m-30) REVERT: DB 94 TYR cc_start: 0.9098 (m-80) cc_final: 0.8821 (m-80) REVERT: DB 105 ASN cc_start: 0.7105 (p0) cc_final: 0.6899 (p0) REVERT: DB 187 TYR cc_start: 0.6548 (m-80) cc_final: 0.6256 (m-10) REVERT: DB 362 GLU cc_start: 0.7501 (tt0) cc_final: 0.7197 (tt0) REVERT: DB 364 SER cc_start: 0.8538 (p) cc_final: 0.8044 (t) REVERT: DC 18 ASP cc_start: 0.7863 (t0) cc_final: 0.7620 (t0) REVERT: DC 172 VAL cc_start: 0.4158 (OUTLIER) cc_final: 0.3796 (t) REVERT: DC 201 VAL cc_start: 0.4430 (OUTLIER) cc_final: 0.4181 (t) REVERT: DC 288 ASP cc_start: 0.6442 (OUTLIER) cc_final: 0.6220 (p0) REVERT: DC 375 MET cc_start: 0.8330 (ttp) cc_final: 0.8007 (ttp) REVERT: DD 46 SER cc_start: 0.7351 (t) cc_final: 0.6878 (m) REVERT: DD 144 MET cc_start: 0.3927 (ptt) cc_final: 0.3322 (ptt) REVERT: DD 295 ASN cc_start: 0.7284 (OUTLIER) cc_final: 0.7004 (p0) REVERT: DD 320 PHE cc_start: 0.8840 (m-80) cc_final: 0.8592 (m-80) REVERT: DE 71 ARG cc_start: 0.7840 (mtp180) cc_final: 0.7215 (ttt180) REVERT: DE 128 ILE cc_start: 0.8121 (mm) cc_final: 0.7862 (tp) REVERT: DE 187 TYR cc_start: 0.7608 (m-80) cc_final: 0.7362 (m-80) REVERT: DF 103 ASP cc_start: 0.7704 (t70) cc_final: 0.7494 (t0) REVERT: DF 199 TYR cc_start: 0.4558 (m-80) cc_final: 0.4284 (m-80) REVERT: DF 284 TYR cc_start: 0.7444 (p90) cc_final: 0.7111 (p90) REVERT: DF 294 ILE cc_start: 0.8704 (mt) cc_final: 0.8468 (tp) REVERT: DF 320 PHE cc_start: 0.8181 (m-80) cc_final: 0.7977 (m-80) REVERT: DF 375 MET cc_start: 0.7531 (ttm) cc_final: 0.7306 (ttm) REVERT: DG 79 GLN cc_start: 0.8016 (mm-40) cc_final: 0.7756 (mm-40) REVERT: DG 114 MET cc_start: 0.8061 (mmp) cc_final: 0.7792 (mmp) REVERT: DG 141 ASN cc_start: 0.6989 (p0) cc_final: 0.6721 (t0) REVERT: DG 342 VAL cc_start: 0.8669 (OUTLIER) cc_final: 0.8469 (t) REVERT: DH 206 ASN cc_start: 0.3987 (m-40) cc_final: 0.3583 (p0) REVERT: DH 267 MET cc_start: 0.5394 (ppp) cc_final: 0.4914 (tpt) REVERT: DI 96 ARG cc_start: 0.7402 (mtp85) cc_final: 0.7078 (mtp85) REVERT: DI 319 ASN cc_start: 0.6801 (m-40) cc_final: 0.6400 (m-40) REVERT: DI 342 VAL cc_start: 0.7817 (p) cc_final: 0.7544 (m) REVERT: DI 387 GLN cc_start: 0.8411 (mm-40) cc_final: 0.8202 (mm-40) REVERT: DJ 196 MET cc_start: 0.4474 (ptm) cc_final: 0.4114 (ppp) REVERT: DJ 396 LEU cc_start: 0.9251 (OUTLIER) cc_final: 0.9051 (tt) REVERT: DK 53 LYS cc_start: 0.8822 (mtpp) cc_final: 0.8591 (mtmt) REVERT: DK 119 TYR cc_start: 0.6740 (m-10) cc_final: 0.6510 (m-80) REVERT: DK 142 THR cc_start: 0.5923 (p) cc_final: 0.5655 (t) REVERT: DK 380 ARG cc_start: 0.8310 (mmt180) cc_final: 0.7915 (mmt180) outliers start: 266 outliers final: 118 residues processed: 2884 average time/residue: 0.8591 time to fit residues: 4251.1074 Evaluate side-chains 2117 residues out of total 9580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 138 poor density : 1979 time to evaluate : 7.534 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 13 ASP Chi-restraints excluded: chain A residue 105 VAL Chi-restraints excluded: chain A residue 115 THR Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 258 THR Chi-restraints excluded: chain C residue 26 LEU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 97 ILE Chi-restraints excluded: chain C residue 159 VAL Chi-restraints excluded: chain D residue 97 ILE Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain D residue 157 VAL Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain E residue 28 ASN Chi-restraints excluded: chain E residue 42 GLU Chi-restraints excluded: chain E residue 97 ILE Chi-restraints excluded: chain E residue 157 VAL Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 157 VAL Chi-restraints excluded: chain F residue 177 THR Chi-restraints excluded: chain G residue 2 ILE Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 157 VAL Chi-restraints excluded: chain H residue 157 VAL Chi-restraints excluded: chain H residue 175 LEU Chi-restraints excluded: chain H residue 226 VAL Chi-restraints excluded: chain I residue 43 ASP Chi-restraints excluded: chain I residue 97 ILE Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 159 VAL Chi-restraints excluded: chain J residue 175 LEU Chi-restraints excluded: chain J residue 181 ASP Chi-restraints excluded: chain K residue 42 GLU Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain K residue 156 VAL Chi-restraints excluded: chain L residue 185 GLU Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain M residue 157 VAL Chi-restraints excluded: chain M residue 181 ASP Chi-restraints excluded: chain M residue 258 THR Chi-restraints excluded: chain N residue 157 VAL Chi-restraints excluded: chain N residue 202 ASN Chi-restraints excluded: chain O residue 156 VAL Chi-restraints excluded: chain O residue 157 VAL Chi-restraints excluded: chain O residue 241 GLU Chi-restraints excluded: chain P residue 77 THR Chi-restraints excluded: chain P residue 150 THR Chi-restraints excluded: chain P residue 159 VAL Chi-restraints excluded: chain P residue 168 VAL Chi-restraints excluded: chain Q residue 44 LEU Chi-restraints excluded: chain Q residue 141 THR Chi-restraints excluded: chain Q residue 149 ILE Chi-restraints excluded: chain Q residue 157 VAL Chi-restraints excluded: chain R residue 43 ASP Chi-restraints excluded: chain R residue 77 THR Chi-restraints excluded: chain R residue 105 VAL Chi-restraints excluded: chain R residue 149 ILE Chi-restraints excluded: chain R residue 156 VAL Chi-restraints excluded: chain S residue 72 VAL Chi-restraints excluded: chain S residue 109 ASP Chi-restraints excluded: chain S residue 175 LEU Chi-restraints excluded: chain T residue 43 ASP Chi-restraints excluded: chain T residue 141 THR Chi-restraints excluded: chain T residue 156 VAL Chi-restraints excluded: chain T residue 157 VAL Chi-restraints excluded: chain U residue 141 THR Chi-restraints excluded: chain U residue 157 VAL Chi-restraints excluded: chain U residue 160 THR Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 71 LEU Chi-restraints excluded: chain b residue 182 THR Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain c residue 7 THR Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 192 VAL Chi-restraints excluded: chain d residue 5 ILE Chi-restraints excluded: chain d residue 31 THR Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 78 LEU Chi-restraints excluded: chain e residue 5 ILE Chi-restraints excluded: chain e residue 163 LEU Chi-restraints excluded: chain V residue 156 VAL Chi-restraints excluded: chain V residue 157 VAL Chi-restraints excluded: chain V residue 168 VAL Chi-restraints excluded: chain W residue 260 LEU Chi-restraints excluded: chain X residue 66 LEU Chi-restraints excluded: chain X residue 142 ILE Chi-restraints excluded: chain X residue 185 GLU Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain DA residue 52 VAL Chi-restraints excluded: chain DA residue 322 ASN Chi-restraints excluded: chain DA residue 332 ASN Chi-restraints excluded: chain DA residue 371 GLU Chi-restraints excluded: chain DB residue 26 ASN Chi-restraints excluded: chain DC residue 17 LEU Chi-restraints excluded: chain DC residue 168 THR Chi-restraints excluded: chain DC residue 172 VAL Chi-restraints excluded: chain DC residue 201 VAL Chi-restraints excluded: chain DC residue 217 ASP Chi-restraints excluded: chain DC residue 288 ASP Chi-restraints excluded: chain DD residue 52 VAL Chi-restraints excluded: chain DD residue 60 ASP Chi-restraints excluded: chain DD residue 201 VAL Chi-restraints excluded: chain DD residue 217 ASP Chi-restraints excluded: chain DD residue 295 ASN Chi-restraints excluded: chain DD residue 331 ASP Chi-restraints excluded: chain DD residue 332 ASN Chi-restraints excluded: chain DD residue 347 THR Chi-restraints excluded: chain DD residue 395 ILE Chi-restraints excluded: chain DE residue 332 ASN Chi-restraints excluded: chain DF residue 331 ASP Chi-restraints excluded: chain DF residue 389 ILE Chi-restraints excluded: chain DF residue 395 ILE Chi-restraints excluded: chain DG residue 342 VAL Chi-restraints excluded: chain DG residue 395 ILE Chi-restraints excluded: chain DH residue 17 LEU Chi-restraints excluded: chain DH residue 52 VAL Chi-restraints excluded: chain DH residue 161 THR Chi-restraints excluded: chain DH residue 168 THR Chi-restraints excluded: chain DH residue 250 THR Chi-restraints excluded: chain DH residue 395 ILE Chi-restraints excluded: chain DI residue 17 LEU Chi-restraints excluded: chain DI residue 48 VAL Chi-restraints excluded: chain DI residue 168 THR Chi-restraints excluded: chain DI residue 185 THR Chi-restraints excluded: chain DI residue 337 THR Chi-restraints excluded: chain DJ residue 48 VAL Chi-restraints excluded: chain DJ residue 210 VAL Chi-restraints excluded: chain DJ residue 300 VAL Chi-restraints excluded: chain DJ residue 331 ASP Chi-restraints excluded: chain DJ residue 396 LEU Chi-restraints excluded: chain DK residue 389 ILE Chi-restraints excluded: chain DK residue 395 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1169 random chunks: chunk 987 optimal weight: 8.9990 chunk 886 optimal weight: 4.9990 chunk 491 optimal weight: 4.9990 chunk 302 optimal weight: 0.9980 chunk 597 optimal weight: 8.9990 chunk 473 optimal weight: 2.9990 chunk 916 optimal weight: 20.0000 chunk 354 optimal weight: 3.9990 chunk 557 optimal weight: 0.8980 chunk 681 optimal weight: 0.8980 chunk 1061 optimal weight: 4.9990 overall best weight: 1.9584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 37 GLN A 47 GLN ** A 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 90 ASN E 88 GLN F 121 GLN F 235 GLN G 91 ASN G 162 GLN H 90 ASN ** I 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 252 GLN J 202 ASN ** J 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 67 GLN K 121 GLN K 137 GLN L 25 ASN L 90 ASN M 235 GLN N 16 GLN N 47 GLN N 235 GLN O 37 GLN O 235 GLN Q 121 GLN ** Q 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 16 GLN R 37 GLN R 67 GLN R 121 GLN S 32 ASN S 85 ASN S 235 GLN T 225 ASN U 37 GLN ** b 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 245 ASN V 121 GLN V 235 GLN W 235 GLN ** X 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 196 GLN X 252 GLN DA 112 GLN DA 381 ASN DA 387 GLN ** DB 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DB 192 ASN DB 270 ASN DB 310 GLN ** DC 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DD 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DD 99 GLN DD 293 GLN DD 397 ASN DD 401 ASN DE 23 ASN DE 68 ASN ** DE 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 268 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DF 275 ASN ** DF 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DF 374 ASN DG 5 GLN ** DG 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DG 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DI 129 GLN DI 323 ASN DI 374 ASN DI 379 GLN DI 392 GLN DJ 192 ASN DJ 308 GLN DJ 310 GLN DJ 314 GLN ** DK 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DK 379 GLN Total number of N/Q/H flips: 63 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8239 moved from start: 0.1596 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.062 88867 Z= 0.320 Angle : 0.553 9.552 120940 Z= 0.293 Chirality : 0.042 0.190 14275 Planarity : 0.004 0.052 16247 Dihedral : 5.030 65.420 12575 Min Nonbonded Distance : 2.030 Molprobity Statistics. All-atom Clashscore : 10.78 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.71 % Favored : 95.27 % Rotamer: Outliers : 4.21 % Allowed : 12.93 % Favored : 82.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.63 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.61 (0.08), residues: 11724 helix: 3.60 (0.10), residues: 2438 sheet: -0.43 (0.10), residues: 2855 loop : -0.44 (0.08), residues: 6431 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRPDC 208 HIS 0.003 0.001 HIS T 81 PHE 0.032 0.001 PHEDK 32 TYR 0.020 0.002 TYRDG 199 ARG 0.007 0.001 ARGDK 96 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23448 Ramachandran restraints generated. 11724 Oldfield, 0 Emsley, 11724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23448 Ramachandran restraints generated. 11724 Oldfield, 0 Emsley, 11724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2422 residues out of total 9580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 403 poor density : 2019 time to evaluate : 7.628 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: A 195 THR cc_start: 0.9334 (p) cc_final: 0.9093 (t) REVERT: A 218 TYR cc_start: 0.8547 (m-10) cc_final: 0.8275 (m-10) REVERT: B 38 ARG cc_start: 0.8229 (ptm160) cc_final: 0.7751 (ttp-110) REVERT: B 78 GLU cc_start: 0.7920 (pm20) cc_final: 0.7702 (pm20) REVERT: B 93 LYS cc_start: 0.8976 (mmmm) cc_final: 0.8674 (mmmm) REVERT: B 94 ASP cc_start: 0.7517 (m-30) cc_final: 0.7032 (m-30) REVERT: B 140 ILE cc_start: 0.8545 (mm) cc_final: 0.8205 (mt) REVERT: B 218 TYR cc_start: 0.8611 (m-80) cc_final: 0.8269 (m-80) REVERT: B 256 LYS cc_start: 0.9228 (tppt) cc_final: 0.9018 (tppt) REVERT: C 13 ASP cc_start: 0.7949 (t0) cc_final: 0.7682 (t0) REVERT: C 26 LEU cc_start: 0.9330 (OUTLIER) cc_final: 0.9032 (tt) REVERT: D 13 ASP cc_start: 0.8246 (t70) cc_final: 0.7996 (t70) REVERT: D 38 ARG cc_start: 0.8295 (ttp-170) cc_final: 0.7666 (ttp-170) REVERT: D 50 ARG cc_start: 0.8771 (mtp180) cc_final: 0.8443 (mtp85) REVERT: D 93 LYS cc_start: 0.8399 (OUTLIER) cc_final: 0.8146 (mmtt) REVERT: D 255 GLN cc_start: 0.9108 (tm-30) cc_final: 0.8777 (tm-30) REVERT: D 256 LYS cc_start: 0.8042 (mtmm) cc_final: 0.7452 (mtmm) REVERT: E 9 LYS cc_start: 0.9113 (mtpt) cc_final: 0.8673 (mtpt) REVERT: E 26 LEU cc_start: 0.9443 (OUTLIER) cc_final: 0.8895 (tt) REVERT: E 28 ASN cc_start: 0.9090 (OUTLIER) cc_final: 0.8791 (p0) REVERT: E 123 ASP cc_start: 0.8091 (p0) cc_final: 0.7776 (p0) REVERT: F 64 SER cc_start: 0.8922 (t) cc_final: 0.8596 (p) REVERT: F 180 ASN cc_start: 0.8364 (t0) cc_final: 0.7990 (t0) REVERT: F 220 GLU cc_start: 0.8073 (tt0) cc_final: 0.7759 (tt0) REVERT: F 225 ASN cc_start: 0.8765 (t0) cc_final: 0.8402 (t0) REVERT: F 255 GLN cc_start: 0.8583 (tt0) cc_final: 0.8171 (tm-30) REVERT: G 75 VAL cc_start: 0.8669 (OUTLIER) cc_final: 0.8455 (m) REVERT: G 80 LEU cc_start: 0.8842 (mt) cc_final: 0.8465 (tp) REVERT: G 94 ASP cc_start: 0.8431 (m-30) cc_final: 0.8186 (m-30) REVERT: G 225 ASN cc_start: 0.8145 (t0) cc_final: 0.7438 (t0) REVERT: G 228 GLU cc_start: 0.7693 (pm20) cc_final: 0.7021 (pm20) REVERT: G 241 GLU cc_start: 0.7337 (tm-30) cc_final: 0.6700 (tm-30) REVERT: H 9 LYS cc_start: 0.8736 (ttpp) cc_final: 0.8493 (tttp) REVERT: H 179 MET cc_start: 0.8796 (tpp) cc_final: 0.8427 (tpp) REVERT: H 218 TYR cc_start: 0.8934 (m-80) cc_final: 0.8539 (m-80) REVERT: H 245 LYS cc_start: 0.8753 (mmmt) cc_final: 0.8479 (mmmm) REVERT: I 38 ARG cc_start: 0.8301 (ptm-80) cc_final: 0.7947 (ttp80) REVERT: I 109 ASP cc_start: 0.7842 (p0) cc_final: 0.7350 (p0) REVERT: I 181 ASP cc_start: 0.8357 (p0) cc_final: 0.8132 (p0) REVERT: I 232 ASN cc_start: 0.8712 (m-40) cc_final: 0.8250 (m110) REVERT: I 248 SER cc_start: 0.9408 (t) cc_final: 0.9114 (p) REVERT: J 38 ARG cc_start: 0.7445 (ptm-80) cc_final: 0.7236 (ttp80) REVERT: J 46 TYR cc_start: 0.9029 (m-80) cc_final: 0.8567 (m-80) REVERT: J 78 GLU cc_start: 0.7743 (pm20) cc_final: 0.7469 (pm20) REVERT: J 123 ASP cc_start: 0.8268 (p0) cc_final: 0.7866 (p0) REVERT: J 175 LEU cc_start: 0.8989 (OUTLIER) cc_final: 0.8540 (pp) REVERT: K 9 LYS cc_start: 0.8833 (ttmt) cc_final: 0.8581 (ttpp) REVERT: K 42 GLU cc_start: 0.7072 (OUTLIER) cc_final: 0.6524 (tm-30) REVERT: K 43 ASP cc_start: 0.8108 (p0) cc_final: 0.7639 (p0) REVERT: K 241 GLU cc_start: 0.7188 (tt0) cc_final: 0.6959 (tt0) REVERT: L 93 LYS cc_start: 0.9142 (mtmm) cc_final: 0.8868 (mtmm) REVERT: L 185 GLU cc_start: 0.7812 (OUTLIER) cc_final: 0.6978 (tp30) REVERT: M 20 ASP cc_start: 0.7756 (m-30) cc_final: 0.7515 (m-30) REVERT: N 42 GLU cc_start: 0.8151 (pp20) cc_final: 0.7679 (pp20) REVERT: N 88 GLN cc_start: 0.7755 (pt0) cc_final: 0.7521 (pt0) REVERT: N 233 MET cc_start: 0.8232 (mtm) cc_final: 0.8012 (mtp) REVERT: O 241 GLU cc_start: 0.7246 (OUTLIER) cc_final: 0.7028 (tp30) REVERT: P 16 GLN cc_start: 0.8434 (tp40) cc_final: 0.8175 (tp40) REVERT: P 93 LYS cc_start: 0.9092 (mtmt) cc_final: 0.8870 (mtmt) REVERT: P 109 ASP cc_start: 0.8328 (OUTLIER) cc_final: 0.8057 (p0) REVERT: P 225 ASN cc_start: 0.8498 (t0) cc_final: 0.7931 (t0) REVERT: P 235 GLN cc_start: 0.7904 (tm-30) cc_final: 0.7563 (tm-30) REVERT: Q 141 THR cc_start: 0.9071 (OUTLIER) cc_final: 0.8814 (p) REVERT: Q 185 GLU cc_start: 0.7346 (tm-30) cc_final: 0.7074 (tm-30) REVERT: R 43 ASP cc_start: 0.8080 (OUTLIER) cc_final: 0.7726 (p0) REVERT: R 218 TYR cc_start: 0.9153 (m-80) cc_final: 0.8949 (m-80) REVERT: S 9 LYS cc_start: 0.8236 (ttpp) cc_final: 0.7886 (tttm) REVERT: S 154 ASP cc_start: 0.8485 (p0) cc_final: 0.8268 (p0) REVERT: S 175 LEU cc_start: 0.8521 (OUTLIER) cc_final: 0.8073 (pp) REVERT: S 256 LYS cc_start: 0.9270 (tppt) cc_final: 0.9030 (tppt) REVERT: U 36 ARG cc_start: 0.7788 (ptt90) cc_final: 0.7457 (ptm160) REVERT: U 228 GLU cc_start: 0.7912 (tt0) cc_final: 0.7676 (tt0) REVERT: a 72 ASP cc_start: 0.7394 (p0) cc_final: 0.7171 (p0) REVERT: a 140 ASP cc_start: 0.7417 (p0) cc_final: 0.7022 (p0) REVERT: a 243 ARG cc_start: 0.7228 (ptp90) cc_final: 0.6985 (ptt180) REVERT: b 42 ARG cc_start: 0.8489 (mtp-110) cc_final: 0.8128 (tpp-160) REVERT: b 54 ARG cc_start: 0.8582 (mtt90) cc_final: 0.6055 (mmt180) REVERT: d 9 MET cc_start: 0.7945 (OUTLIER) cc_final: 0.7464 (mtt) REVERT: d 65 ASP cc_start: 0.7945 (p0) cc_final: 0.7723 (p0) REVERT: e 106 GLN cc_start: 0.7495 (mm-40) cc_final: 0.7232 (mm110) REVERT: e 165 LYS cc_start: 0.8334 (tttp) cc_final: 0.7863 (tttt) REVERT: e 167 GLU cc_start: 0.5847 (pm20) cc_final: 0.5195 (pm20) REVERT: e 170 GLU cc_start: 0.7983 (pm20) cc_final: 0.7497 (pm20) REVERT: e 193 LEU cc_start: 0.9090 (mt) cc_final: 0.8878 (mt) REVERT: e 198 SER cc_start: 0.8335 (t) cc_final: 0.8082 (t) REVERT: V 46 TYR cc_start: 0.9031 (m-80) cc_final: 0.8641 (m-80) REVERT: V 175 LEU cc_start: 0.7995 (OUTLIER) cc_final: 0.7624 (pt) REVERT: V 228 GLU cc_start: 0.7466 (pp20) cc_final: 0.7064 (pp20) REVERT: V 245 LYS cc_start: 0.8964 (tptt) cc_final: 0.8391 (tptp) REVERT: V 253 MET cc_start: 0.8415 (ptp) cc_final: 0.8138 (ptp) REVERT: W 36 ARG cc_start: 0.7552 (ptm160) cc_final: 0.7202 (ptm160) REVERT: W 259 GLN cc_start: 0.8229 (tm-30) cc_final: 0.7982 (tm-30) REVERT: X 6 TRP cc_start: 0.7550 (m-10) cc_final: 0.7131 (m-90) REVERT: X 16 GLN cc_start: 0.8536 (tp40) cc_final: 0.8315 (tp40) REVERT: X 45 LEU cc_start: 0.7612 (OUTLIER) cc_final: 0.7325 (pp) REVERT: X 117 ASP cc_start: 0.8292 (t0) cc_final: 0.8087 (t70) REVERT: X 240 TYR cc_start: 0.8966 (t80) cc_final: 0.8742 (t80) REVERT: DA 93 PHE cc_start: 0.8380 (m-10) cc_final: 0.7823 (m-10) REVERT: DA 104 GLU cc_start: 0.8099 (pm20) cc_final: 0.7876 (pm20) REVERT: DA 105 ASN cc_start: 0.7584 (m110) cc_final: 0.7062 (m110) REVERT: DA 114 MET cc_start: 0.8584 (mpp) cc_final: 0.7723 (mpp) REVERT: DA 196 MET cc_start: 0.3066 (mmm) cc_final: 0.2108 (mmm) REVERT: DA 329 GLN cc_start: 0.7626 (mm-40) cc_final: 0.7419 (mm110) REVERT: DA 371 GLU cc_start: 0.8327 (OUTLIER) cc_final: 0.7425 (mp0) REVERT: DB 18 ASP cc_start: 0.8003 (m-30) cc_final: 0.7696 (m-30) REVERT: DB 47 LYS cc_start: 0.8230 (mttt) cc_final: 0.8010 (mttt) REVERT: DB 94 TYR cc_start: 0.9207 (m-80) cc_final: 0.8815 (m-80) REVERT: DB 156 ILE cc_start: 0.6801 (OUTLIER) cc_final: 0.6466 (mm) REVERT: DB 187 TYR cc_start: 0.6570 (m-80) cc_final: 0.6305 (m-10) REVERT: DB 355 LYS cc_start: 0.8427 (ttpp) cc_final: 0.7928 (tptt) REVERT: DC 18 ASP cc_start: 0.7837 (t0) cc_final: 0.7559 (t0) REVERT: DC 267 MET cc_start: 0.7127 (ppp) cc_final: 0.6885 (ppp) REVERT: DC 288 ASP cc_start: 0.6487 (OUTLIER) cc_final: 0.6248 (p0) REVERT: DC 375 MET cc_start: 0.8399 (ttp) cc_final: 0.7952 (ttp) REVERT: DD 46 SER cc_start: 0.7435 (t) cc_final: 0.6892 (m) REVERT: DD 108 LEU cc_start: 0.8489 (OUTLIER) cc_final: 0.8082 (mm) REVERT: DD 112 GLN cc_start: 0.7663 (mp10) cc_final: 0.7455 (mt0) REVERT: DD 144 MET cc_start: 0.4023 (ptt) cc_final: 0.3424 (ptt) REVERT: DD 296 ASN cc_start: 0.8205 (p0) cc_final: 0.7871 (m-40) REVERT: DD 390 LYS cc_start: 0.9154 (OUTLIER) cc_final: 0.8917 (ttmm) REVERT: DE 71 ARG cc_start: 0.8309 (mtp180) cc_final: 0.7300 (ttt180) REVERT: DE 114 MET cc_start: 0.8523 (mmm) cc_final: 0.8091 (mmm) REVERT: DE 128 ILE cc_start: 0.8011 (mm) cc_final: 0.7775 (tp) REVERT: DE 187 TYR cc_start: 0.7585 (m-80) cc_final: 0.7329 (m-80) REVERT: DE 284 TYR cc_start: 0.4531 (p90) cc_final: 0.3860 (p90) REVERT: DE 324 GLU cc_start: 0.8330 (mp0) cc_final: 0.8068 (mp0) REVERT: DF 47 LYS cc_start: 0.8055 (mmmt) cc_final: 0.7468 (mmmm) REVERT: DF 103 ASP cc_start: 0.7638 (t70) cc_final: 0.7413 (t0) REVERT: DF 143 LEU cc_start: 0.8385 (OUTLIER) cc_final: 0.8144 (pp) REVERT: DF 201 VAL cc_start: 0.3330 (OUTLIER) cc_final: 0.3064 (t) REVERT: DF 284 TYR cc_start: 0.7396 (p90) cc_final: 0.7162 (p90) REVERT: DF 320 PHE cc_start: 0.8272 (m-80) cc_final: 0.8019 (m-80) REVERT: DG 47 LYS cc_start: 0.8579 (mtpt) cc_final: 0.8187 (mtpt) REVERT: DG 84 ARG cc_start: 0.6438 (ttt-90) cc_final: 0.5982 (ttp80) REVERT: DG 114 MET cc_start: 0.8154 (mmp) cc_final: 0.7649 (mmt) REVERT: DG 144 MET cc_start: 0.5786 (ptp) cc_final: 0.5463 (ptp) REVERT: DG 342 VAL cc_start: 0.8611 (OUTLIER) cc_final: 0.8394 (t) REVERT: DH 187 TYR cc_start: 0.5648 (m-80) cc_final: 0.5384 (m-80) REVERT: DH 206 ASN cc_start: 0.4057 (m-40) cc_final: 0.3653 (p0) REVERT: DH 267 MET cc_start: 0.5469 (ppp) cc_final: 0.5056 (tpt) REVERT: DI 96 ARG cc_start: 0.7217 (mtp85) cc_final: 0.6894 (mtp85) REVERT: DI 129 GLN cc_start: 0.3865 (OUTLIER) cc_final: 0.3438 (pm20) REVERT: DJ 47 LYS cc_start: 0.8702 (mtpp) cc_final: 0.8414 (mmmt) REVERT: DJ 396 LEU cc_start: 0.9295 (OUTLIER) cc_final: 0.8808 (tt) REVERT: DK 119 TYR cc_start: 0.6744 (m-10) cc_final: 0.6428 (m-80) REVERT: DK 380 ARG cc_start: 0.8558 (mmt180) cc_final: 0.7869 (mmt180) outliers start: 403 outliers final: 274 residues processed: 2287 average time/residue: 0.8978 time to fit residues: 3529.8571 Evaluate side-chains 2201 residues out of total 9580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 300 poor density : 1901 time to evaluate : 7.690 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 13 ASP Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 105 VAL Chi-restraints excluded: chain A residue 115 THR Chi-restraints excluded: chain A residue 176 THR Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain A residue 248 SER Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 168 VAL Chi-restraints excluded: chain B residue 181 ASP Chi-restraints excluded: chain B residue 228 GLU Chi-restraints excluded: chain B residue 241 GLU Chi-restraints excluded: chain B residue 251 ASP Chi-restraints excluded: chain B residue 258 THR Chi-restraints excluded: chain C residue 26 LEU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 97 ILE Chi-restraints excluded: chain C residue 105 VAL Chi-restraints excluded: chain C residue 194 GLU Chi-restraints excluded: chain C residue 205 THR Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 21 VAL Chi-restraints excluded: chain D residue 93 LYS Chi-restraints excluded: chain D residue 97 ILE Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain D residue 157 VAL Chi-restraints excluded: chain D residue 185 GLU Chi-restraints excluded: chain D residue 233 MET Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain E residue 28 ASN Chi-restraints excluded: chain E residue 42 GLU Chi-restraints excluded: chain E residue 97 ILE Chi-restraints excluded: chain E residue 157 VAL Chi-restraints excluded: chain E residue 196 GLN Chi-restraints excluded: chain F residue 30 SER Chi-restraints excluded: chain F residue 121 GLN Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 156 VAL Chi-restraints excluded: chain F residue 157 VAL Chi-restraints excluded: chain F residue 177 THR Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 135 GLN Chi-restraints excluded: chain G residue 157 VAL Chi-restraints excluded: chain G residue 164 GLN Chi-restraints excluded: chain G residue 181 ASP Chi-restraints excluded: chain H residue 148 SER Chi-restraints excluded: chain H residue 157 VAL Chi-restraints excluded: chain H residue 175 LEU Chi-restraints excluded: chain H residue 203 GLU Chi-restraints excluded: chain H residue 226 VAL Chi-restraints excluded: chain I residue 43 ASP Chi-restraints excluded: chain I residue 97 ILE Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 186 SER Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 115 THR Chi-restraints excluded: chain J residue 150 THR Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 175 LEU Chi-restraints excluded: chain J residue 181 ASP Chi-restraints excluded: chain J residue 194 GLU Chi-restraints excluded: chain J residue 202 ASN Chi-restraints excluded: chain K residue 21 VAL Chi-restraints excluded: chain K residue 42 GLU Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain K residue 125 ASN Chi-restraints excluded: chain K residue 129 VAL Chi-restraints excluded: chain K residue 154 ASP Chi-restraints excluded: chain K residue 156 VAL Chi-restraints excluded: chain K residue 195 THR Chi-restraints excluded: chain L residue 92 SER Chi-restraints excluded: chain L residue 177 THR Chi-restraints excluded: chain L residue 185 GLU Chi-restraints excluded: chain M residue 57 SER Chi-restraints excluded: chain M residue 105 VAL Chi-restraints excluded: chain M residue 125 ASN Chi-restraints excluded: chain M residue 141 THR Chi-restraints excluded: chain M residue 150 THR Chi-restraints excluded: chain M residue 157 VAL Chi-restraints excluded: chain M residue 181 ASP Chi-restraints excluded: chain M residue 258 THR Chi-restraints excluded: chain N residue 70 THR Chi-restraints excluded: chain N residue 124 GLN Chi-restraints excluded: chain N residue 154 ASP Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 194 GLU Chi-restraints excluded: chain N residue 202 ASN Chi-restraints excluded: chain N residue 234 ILE Chi-restraints excluded: chain N residue 260 LEU Chi-restraints excluded: chain O residue 43 ASP Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 75 VAL Chi-restraints excluded: chain O residue 107 LEU Chi-restraints excluded: chain O residue 137 GLN Chi-restraints excluded: chain O residue 156 VAL Chi-restraints excluded: chain O residue 157 VAL Chi-restraints excluded: chain O residue 241 GLU Chi-restraints excluded: chain P residue 3 SER Chi-restraints excluded: chain P residue 48 THR Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 77 THR Chi-restraints excluded: chain P residue 109 ASP Chi-restraints excluded: chain P residue 111 THR Chi-restraints excluded: chain P residue 150 THR Chi-restraints excluded: chain P residue 154 ASP Chi-restraints excluded: chain P residue 159 VAL Chi-restraints excluded: chain P residue 168 VAL Chi-restraints excluded: chain Q residue 4 SER Chi-restraints excluded: chain Q residue 44 LEU Chi-restraints excluded: chain Q residue 141 THR Chi-restraints excluded: chain Q residue 149 ILE Chi-restraints excluded: chain Q residue 150 THR Chi-restraints excluded: chain Q residue 157 VAL Chi-restraints excluded: chain Q residue 195 THR Chi-restraints excluded: chain Q residue 244 SER Chi-restraints excluded: chain R residue 43 ASP Chi-restraints excluded: chain R residue 48 THR Chi-restraints excluded: chain R residue 77 THR Chi-restraints excluded: chain R residue 105 VAL Chi-restraints excluded: chain R residue 149 ILE Chi-restraints excluded: chain R residue 156 VAL Chi-restraints excluded: chain R residue 159 VAL Chi-restraints excluded: chain R residue 173 LEU Chi-restraints excluded: chain R residue 242 ILE Chi-restraints excluded: chain R residue 255 GLN Chi-restraints excluded: chain S residue 72 VAL Chi-restraints excluded: chain S residue 97 ILE Chi-restraints excluded: chain S residue 109 ASP Chi-restraints excluded: chain S residue 175 LEU Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 244 SER Chi-restraints excluded: chain T residue 43 ASP Chi-restraints excluded: chain T residue 100 GLN Chi-restraints excluded: chain T residue 141 THR Chi-restraints excluded: chain T residue 156 VAL Chi-restraints excluded: chain T residue 177 THR Chi-restraints excluded: chain T residue 255 GLN Chi-restraints excluded: chain U residue 43 ASP Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 68 ILE Chi-restraints excluded: chain U residue 121 GLN Chi-restraints excluded: chain U residue 141 THR Chi-restraints excluded: chain U residue 149 ILE Chi-restraints excluded: chain U residue 157 VAL Chi-restraints excluded: chain U residue 205 THR Chi-restraints excluded: chain U residue 209 ASN Chi-restraints excluded: chain U residue 230 LEU Chi-restraints excluded: chain U residue 248 SER Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 105 ILE Chi-restraints excluded: chain a residue 203 SER Chi-restraints excluded: chain a residue 229 MET Chi-restraints excluded: chain b residue 58 THR Chi-restraints excluded: chain b residue 182 THR Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 202 MET Chi-restraints excluded: chain b residue 206 LEU Chi-restraints excluded: chain b residue 239 GLU Chi-restraints excluded: chain c residue 7 THR Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 192 VAL Chi-restraints excluded: chain d residue 9 MET Chi-restraints excluded: chain d residue 31 THR Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 90 VAL Chi-restraints excluded: chain d residue 143 ILE Chi-restraints excluded: chain d residue 192 VAL Chi-restraints excluded: chain d residue 235 THR Chi-restraints excluded: chain e residue 74 THR Chi-restraints excluded: chain e residue 163 LEU Chi-restraints excluded: chain e residue 182 THR Chi-restraints excluded: chain e residue 201 ILE Chi-restraints excluded: chain e residue 206 LEU Chi-restraints excluded: chain e residue 237 VAL Chi-restraints excluded: chain V residue 89 THR Chi-restraints excluded: chain V residue 115 THR Chi-restraints excluded: chain V residue 157 VAL Chi-restraints excluded: chain V residue 168 VAL Chi-restraints excluded: chain V residue 175 LEU Chi-restraints excluded: chain V residue 202 ASN Chi-restraints excluded: chain V residue 233 MET Chi-restraints excluded: chain W residue 48 THR Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain W residue 92 SER Chi-restraints excluded: chain W residue 244 SER Chi-restraints excluded: chain W residue 260 LEU Chi-restraints excluded: chain X residue 45 LEU Chi-restraints excluded: chain X residue 66 LEU Chi-restraints excluded: chain X residue 75 VAL Chi-restraints excluded: chain X residue 142 ILE Chi-restraints excluded: chain X residue 156 VAL Chi-restraints excluded: chain X residue 159 VAL Chi-restraints excluded: chain X residue 168 VAL Chi-restraints excluded: chain X residue 185 GLU Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain X residue 244 SER Chi-restraints excluded: chain X residue 258 THR Chi-restraints excluded: chain DA residue 36 THR Chi-restraints excluded: chain DA residue 52 VAL Chi-restraints excluded: chain DA residue 89 ASN Chi-restraints excluded: chain DA residue 312 LEU Chi-restraints excluded: chain DA residue 322 ASN Chi-restraints excluded: chain DA residue 332 ASN Chi-restraints excluded: chain DA residue 367 ASP Chi-restraints excluded: chain DA residue 371 GLU Chi-restraints excluded: chain DA residue 388 THR Chi-restraints excluded: chain DA residue 402 LEU Chi-restraints excluded: chain DB residue 26 ASN Chi-restraints excluded: chain DB residue 60 ASP Chi-restraints excluded: chain DB residue 62 THR Chi-restraints excluded: chain DB residue 156 ILE Chi-restraints excluded: chain DB residue 183 THR Chi-restraints excluded: chain DB residue 228 THR Chi-restraints excluded: chain DB residue 244 VAL Chi-restraints excluded: chain DB residue 261 LEU Chi-restraints excluded: chain DB residue 279 THR Chi-restraints excluded: chain DB residue 388 THR Chi-restraints excluded: chain DB residue 396 LEU Chi-restraints excluded: chain DC residue 17 LEU Chi-restraints excluded: chain DC residue 42 MET Chi-restraints excluded: chain DC residue 168 THR Chi-restraints excluded: chain DC residue 171 SER Chi-restraints excluded: chain DC residue 172 VAL Chi-restraints excluded: chain DC residue 217 ASP Chi-restraints excluded: chain DC residue 229 THR Chi-restraints excluded: chain DC residue 288 ASP Chi-restraints excluded: chain DC residue 398 THR Chi-restraints excluded: chain DD residue 18 ASP Chi-restraints excluded: chain DD residue 52 VAL Chi-restraints excluded: chain DD residue 53 LYS Chi-restraints excluded: chain DD residue 60 ASP Chi-restraints excluded: chain DD residue 69 THR Chi-restraints excluded: chain DD residue 108 LEU Chi-restraints excluded: chain DD residue 183 THR Chi-restraints excluded: chain DD residue 201 VAL Chi-restraints excluded: chain DD residue 217 ASP Chi-restraints excluded: chain DD residue 331 ASP Chi-restraints excluded: chain DD residue 332 ASN Chi-restraints excluded: chain DD residue 347 THR Chi-restraints excluded: chain DD residue 390 LYS Chi-restraints excluded: chain DD residue 395 ILE Chi-restraints excluded: chain DE residue 2 SER Chi-restraints excluded: chain DE residue 69 THR Chi-restraints excluded: chain DE residue 91 SER Chi-restraints excluded: chain DE residue 95 SER Chi-restraints excluded: chain DE residue 295 ASN Chi-restraints excluded: chain DE residue 332 ASN Chi-restraints excluded: chain DE residue 395 ILE Chi-restraints excluded: chain DF residue 48 VAL Chi-restraints excluded: chain DF residue 143 LEU Chi-restraints excluded: chain DF residue 201 VAL Chi-restraints excluded: chain DF residue 212 THR Chi-restraints excluded: chain DF residue 250 THR Chi-restraints excluded: chain DF residue 331 ASP Chi-restraints excluded: chain DF residue 389 ILE Chi-restraints excluded: chain DF residue 395 ILE Chi-restraints excluded: chain DG residue 18 ASP Chi-restraints excluded: chain DG residue 154 MET Chi-restraints excluded: chain DG residue 229 THR Chi-restraints excluded: chain DG residue 342 VAL Chi-restraints excluded: chain DG residue 389 ILE Chi-restraints excluded: chain DH residue 17 LEU Chi-restraints excluded: chain DH residue 52 VAL Chi-restraints excluded: chain DH residue 143 LEU Chi-restraints excluded: chain DH residue 144 MET Chi-restraints excluded: chain DH residue 161 THR Chi-restraints excluded: chain DH residue 168 THR Chi-restraints excluded: chain DH residue 250 THR Chi-restraints excluded: chain DH residue 315 ILE Chi-restraints excluded: chain DH residue 375 MET Chi-restraints excluded: chain DH residue 395 ILE Chi-restraints excluded: chain DI residue 17 LEU Chi-restraints excluded: chain DI residue 129 GLN Chi-restraints excluded: chain DI residue 164 VAL Chi-restraints excluded: chain DI residue 168 THR Chi-restraints excluded: chain DI residue 185 THR Chi-restraints excluded: chain DI residue 337 THR Chi-restraints excluded: chain DJ residue 48 VAL Chi-restraints excluded: chain DJ residue 144 MET Chi-restraints excluded: chain DJ residue 210 VAL Chi-restraints excluded: chain DJ residue 247 THR Chi-restraints excluded: chain DJ residue 262 SER Chi-restraints excluded: chain DJ residue 288 ASP Chi-restraints excluded: chain DJ residue 300 VAL Chi-restraints excluded: chain DJ residue 331 ASP Chi-restraints excluded: chain DJ residue 337 THR Chi-restraints excluded: chain DJ residue 372 LEU Chi-restraints excluded: chain DJ residue 389 ILE Chi-restraints excluded: chain DJ residue 396 LEU Chi-restraints excluded: chain DK residue 17 LEU Chi-restraints excluded: chain DK residue 194 HIS Chi-restraints excluded: chain DK residue 375 MET Chi-restraints excluded: chain DK residue 389 ILE Chi-restraints excluded: chain DK residue 395 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1169 random chunks: chunk 589 optimal weight: 0.0970 chunk 329 optimal weight: 0.9980 chunk 883 optimal weight: 0.4980 chunk 722 optimal weight: 0.6980 chunk 292 optimal weight: 0.0980 chunk 1063 optimal weight: 30.0000 chunk 1148 optimal weight: 8.9990 chunk 947 optimal weight: 3.9990 chunk 1054 optimal weight: 5.9990 chunk 362 optimal weight: 4.9990 chunk 853 optimal weight: 0.5980 overall best weight: 0.3978 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 59 GLN E 88 GLN E 225 ASN E 255 GLN F 121 GLN F 235 GLN H 90 ASN H 259 GLN I 83 GLN ** J 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 259 GLN K 121 GLN L 90 ASN M 235 GLN M 259 GLN N 16 GLN O 161 GLN Q 121 GLN ** Q 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 202 ASN R 232 ASN S 127 GLN S 235 GLN T 259 GLN b 14 GLN ** c 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 28 ASN V 235 GLN W 85 ASN ** W 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 90 ASN X 252 GLN DA 112 GLN DA 381 ASN DB 79 GLN ** DB 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DC 394 GLN ** DD 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DD 293 GLN DE 68 ASN ** DE 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DE 314 GLN ** DF 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DF 206 ASN DF 268 GLN ** DF 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DG 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DG 322 ASN ** DG 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DI 374 ASN ** DJ 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8187 moved from start: 0.1878 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.048 88867 Z= 0.145 Angle : 0.491 10.314 120940 Z= 0.258 Chirality : 0.041 0.225 14275 Planarity : 0.003 0.042 16247 Dihedral : 4.743 67.660 12549 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 9.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.00 % Favored : 96.00 % Rotamer: Outliers : 3.63 % Allowed : 14.78 % Favored : 81.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.63 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.77 (0.08), residues: 11724 helix: 3.87 (0.10), residues: 2437 sheet: -0.29 (0.10), residues: 2772 loop : -0.43 (0.08), residues: 6515 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP P 6 HIS 0.002 0.000 HIS W 81 PHE 0.029 0.001 PHEDK 32 TYR 0.019 0.001 TYRDG 199 ARG 0.007 0.000 ARG I 36 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23448 Ramachandran restraints generated. 11724 Oldfield, 0 Emsley, 11724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23448 Ramachandran restraints generated. 11724 Oldfield, 0 Emsley, 11724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2411 residues out of total 9580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 348 poor density : 2063 time to evaluate : 7.673 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: A 218 TYR cc_start: 0.8585 (m-10) cc_final: 0.8350 (m-10) REVERT: B 38 ARG cc_start: 0.8228 (ptm160) cc_final: 0.7758 (ttp-110) REVERT: B 93 LYS cc_start: 0.8995 (mmmm) cc_final: 0.8697 (mmmm) REVERT: B 94 ASP cc_start: 0.7545 (m-30) cc_final: 0.7012 (m-30) REVERT: B 140 ILE cc_start: 0.8453 (mm) cc_final: 0.8061 (mm) REVERT: B 218 TYR cc_start: 0.8606 (m-80) cc_final: 0.8157 (m-80) REVERT: C 218 TYR cc_start: 0.8557 (m-80) cc_final: 0.8268 (m-80) REVERT: D 13 ASP cc_start: 0.8247 (t70) cc_final: 0.7993 (t70) REVERT: D 38 ARG cc_start: 0.8208 (ttp-170) cc_final: 0.7531 (ttp-170) REVERT: D 50 ARG cc_start: 0.8734 (mtp180) cc_final: 0.8424 (mtp85) REVERT: D 255 GLN cc_start: 0.9060 (tm-30) cc_final: 0.8736 (tm-30) REVERT: D 256 LYS cc_start: 0.8065 (mtmm) cc_final: 0.7454 (mtmm) REVERT: E 9 LYS cc_start: 0.9014 (mtpt) cc_final: 0.8579 (mtpt) REVERT: E 26 LEU cc_start: 0.9423 (OUTLIER) cc_final: 0.8877 (tt) REVERT: E 28 ASN cc_start: 0.8989 (OUTLIER) cc_final: 0.8732 (p0) REVERT: E 123 ASP cc_start: 0.7933 (p0) cc_final: 0.7628 (p0) REVERT: F 64 SER cc_start: 0.8900 (t) cc_final: 0.8597 (p) REVERT: F 114 TYR cc_start: 0.8645 (m-80) cc_final: 0.8358 (m-80) REVERT: F 153 ARG cc_start: 0.8948 (tpp-160) cc_final: 0.8338 (tpp-160) REVERT: F 180 ASN cc_start: 0.8030 (t0) cc_final: 0.7740 (t0) REVERT: F 215 TYR cc_start: 0.9119 (m-80) cc_final: 0.8680 (m-80) REVERT: F 220 GLU cc_start: 0.7972 (tt0) cc_final: 0.7770 (tt0) REVERT: F 225 ASN cc_start: 0.8725 (t0) cc_final: 0.8348 (t0) REVERT: F 255 GLN cc_start: 0.8582 (tt0) cc_final: 0.8353 (tm-30) REVERT: F 256 LYS cc_start: 0.9134 (tppt) cc_final: 0.8871 (tppt) REVERT: F 259 GLN cc_start: 0.7503 (mt0) cc_final: 0.6485 (mt0) REVERT: G 9 LYS cc_start: 0.9014 (ttpt) cc_final: 0.8795 (mtpp) REVERT: G 75 VAL cc_start: 0.8606 (OUTLIER) cc_final: 0.8335 (m) REVERT: G 80 LEU cc_start: 0.8733 (mt) cc_final: 0.8504 (tt) REVERT: H 9 LYS cc_start: 0.8673 (ttpp) cc_final: 0.8389 (tttp) REVERT: H 218 TYR cc_start: 0.8843 (m-80) cc_final: 0.8462 (m-80) REVERT: H 245 LYS cc_start: 0.8702 (mmmt) cc_final: 0.8397 (mmmm) REVERT: I 38 ARG cc_start: 0.8222 (ptm-80) cc_final: 0.7884 (ttp80) REVERT: I 109 ASP cc_start: 0.7814 (p0) cc_final: 0.7333 (p0) REVERT: I 181 ASP cc_start: 0.8332 (p0) cc_final: 0.8047 (p0) REVERT: I 228 GLU cc_start: 0.6948 (pt0) cc_final: 0.6708 (pt0) REVERT: I 232 ASN cc_start: 0.8508 (m-40) cc_final: 0.8113 (m110) REVERT: I 248 SER cc_start: 0.9348 (t) cc_final: 0.9033 (p) REVERT: J 38 ARG cc_start: 0.7606 (ptm-80) cc_final: 0.7403 (ttp80) REVERT: J 46 TYR cc_start: 0.8988 (m-80) cc_final: 0.8526 (m-80) REVERT: J 123 ASP cc_start: 0.8122 (p0) cc_final: 0.7749 (p0) REVERT: J 256 LYS cc_start: 0.9177 (tppt) cc_final: 0.8706 (tppt) REVERT: K 9 LYS cc_start: 0.8724 (ttmt) cc_final: 0.8467 (ttpp) REVERT: K 241 GLU cc_start: 0.7227 (tt0) cc_final: 0.7000 (tt0) REVERT: L 185 GLU cc_start: 0.7748 (OUTLIER) cc_final: 0.7373 (tp30) REVERT: M 20 ASP cc_start: 0.7502 (m-30) cc_final: 0.7240 (m-30) REVERT: N 9 LYS cc_start: 0.8596 (ttpp) cc_final: 0.8392 (ttpp) REVERT: N 42 GLU cc_start: 0.8203 (pp20) cc_final: 0.7726 (pp20) REVERT: P 16 GLN cc_start: 0.8380 (tp40) cc_final: 0.8087 (tp40) REVERT: P 93 LYS cc_start: 0.9074 (mtmt) cc_final: 0.8805 (mtmm) REVERT: P 109 ASP cc_start: 0.8246 (OUTLIER) cc_final: 0.7991 (p0) REVERT: P 225 ASN cc_start: 0.8137 (t0) cc_final: 0.7447 (t0) REVERT: P 235 GLN cc_start: 0.8026 (tm-30) cc_final: 0.7644 (tm-30) REVERT: Q 141 THR cc_start: 0.9022 (OUTLIER) cc_final: 0.8778 (p) REVERT: Q 185 GLU cc_start: 0.7308 (tm-30) cc_final: 0.7080 (tm-30) REVERT: R 43 ASP cc_start: 0.7978 (OUTLIER) cc_final: 0.7649 (p0) REVERT: R 185 GLU cc_start: 0.7693 (tt0) cc_final: 0.7418 (tp30) REVERT: R 230 LEU cc_start: 0.9018 (mm) cc_final: 0.8763 (mm) REVERT: S 9 LYS cc_start: 0.8183 (ttpp) cc_final: 0.7826 (tttm) REVERT: S 175 LEU cc_start: 0.8416 (OUTLIER) cc_final: 0.7971 (pp) REVERT: T 256 LYS cc_start: 0.9192 (tppt) cc_final: 0.8755 (tppt) REVERT: T 259 GLN cc_start: 0.7955 (tm130) cc_final: 0.7599 (tm-30) REVERT: U 36 ARG cc_start: 0.7737 (ptt90) cc_final: 0.7452 (ptm160) REVERT: a 70 GLN cc_start: 0.7310 (pm20) cc_final: 0.7087 (pm20) REVERT: a 140 ASP cc_start: 0.7532 (p0) cc_final: 0.7207 (p0) REVERT: a 239 GLU cc_start: 0.6988 (tm-30) cc_final: 0.6746 (tm-30) REVERT: b 42 ARG cc_start: 0.8477 (mtp-110) cc_final: 0.8118 (tpp-160) REVERT: b 54 ARG cc_start: 0.8528 (mtt90) cc_final: 0.6014 (mmt180) REVERT: b 87 TRP cc_start: 0.8401 (m100) cc_final: 0.7973 (m100) REVERT: d 9 MET cc_start: 0.7914 (OUTLIER) cc_final: 0.7659 (mtt) REVERT: d 65 ASP cc_start: 0.7887 (p0) cc_final: 0.7620 (p0) REVERT: d 230 GLN cc_start: 0.8716 (mm-40) cc_final: 0.8337 (mp10) REVERT: e 18 GLN cc_start: 0.8407 (tt0) cc_final: 0.7960 (tt0) REVERT: e 167 GLU cc_start: 0.5781 (pm20) cc_final: 0.5052 (pm20) REVERT: e 170 GLU cc_start: 0.8070 (pm20) cc_final: 0.7206 (pm20) REVERT: V 38 ARG cc_start: 0.8059 (ptm160) cc_final: 0.7687 (ptt180) REVERT: V 46 TYR cc_start: 0.8950 (m-80) cc_final: 0.8553 (m-80) REVERT: V 175 LEU cc_start: 0.7944 (OUTLIER) cc_final: 0.7527 (pt) REVERT: V 228 GLU cc_start: 0.7180 (pp20) cc_final: 0.6121 (pp20) REVERT: V 229 GLU cc_start: 0.7742 (mm-30) cc_final: 0.7199 (mm-30) REVERT: V 245 LYS cc_start: 0.8851 (tptt) cc_final: 0.8176 (tptp) REVERT: V 253 MET cc_start: 0.8331 (ptp) cc_final: 0.8043 (ptp) REVERT: W 36 ARG cc_start: 0.7449 (ptm160) cc_final: 0.7071 (ptm160) REVERT: W 75 VAL cc_start: 0.9275 (OUTLIER) cc_final: 0.8844 (p) REVERT: W 85 ASN cc_start: 0.7761 (OUTLIER) cc_final: 0.7054 (m-40) REVERT: W 256 LYS cc_start: 0.9098 (tptm) cc_final: 0.8220 (tptm) REVERT: W 259 GLN cc_start: 0.8258 (tm-30) cc_final: 0.7719 (tm-30) REVERT: X 6 TRP cc_start: 0.7415 (m-10) cc_final: 0.7028 (m-90) REVERT: X 45 LEU cc_start: 0.7563 (pp) cc_final: 0.7321 (pt) REVERT: X 123 ASP cc_start: 0.7712 (p0) cc_final: 0.7189 (p0) REVERT: DA 87 ASP cc_start: 0.7839 (OUTLIER) cc_final: 0.5862 (m-30) REVERT: DA 93 PHE cc_start: 0.8334 (m-10) cc_final: 0.7850 (m-10) REVERT: DA 114 MET cc_start: 0.8490 (mpp) cc_final: 0.7767 (mpp) REVERT: DA 119 TYR cc_start: 0.5340 (m-80) cc_final: 0.5100 (m-80) REVERT: DA 196 MET cc_start: 0.3956 (mmm) cc_final: 0.3199 (mmm) REVERT: DA 371 GLU cc_start: 0.8189 (OUTLIER) cc_final: 0.7466 (mp0) REVERT: DA 393 ASP cc_start: 0.8801 (t70) cc_final: 0.8587 (t0) REVERT: DB 18 ASP cc_start: 0.7992 (m-30) cc_final: 0.7772 (m-30) REVERT: DB 47 LYS cc_start: 0.8212 (mttt) cc_final: 0.8011 (mttt) REVERT: DB 156 ILE cc_start: 0.6686 (OUTLIER) cc_final: 0.6462 (mm) REVERT: DB 187 TYR cc_start: 0.6562 (m-80) cc_final: 0.6353 (m-10) REVERT: DB 355 LYS cc_start: 0.8272 (ttpp) cc_final: 0.7845 (tptt) REVERT: DB 364 SER cc_start: 0.8504 (p) cc_final: 0.8025 (t) REVERT: DC 18 ASP cc_start: 0.7857 (t0) cc_final: 0.7603 (t0) REVERT: DC 267 MET cc_start: 0.7282 (ppp) cc_final: 0.6979 (ppp) REVERT: DC 288 ASP cc_start: 0.6377 (OUTLIER) cc_final: 0.6167 (p0) REVERT: DC 375 MET cc_start: 0.8280 (ttp) cc_final: 0.7799 (ttp) REVERT: DD 46 SER cc_start: 0.7241 (t) cc_final: 0.6737 (m) REVERT: DD 108 LEU cc_start: 0.8419 (OUTLIER) cc_final: 0.7978 (mm) REVERT: DD 119 TYR cc_start: 0.7556 (m-10) cc_final: 0.7301 (m-80) REVERT: DD 144 MET cc_start: 0.4264 (ptt) cc_final: 0.3816 (ptt) REVERT: DD 296 ASN cc_start: 0.8199 (p0) cc_final: 0.7891 (m-40) REVERT: DD 390 LYS cc_start: 0.9085 (OUTLIER) cc_final: 0.8861 (ttmm) REVERT: DE 114 MET cc_start: 0.8455 (mmm) cc_final: 0.7810 (mmm) REVERT: DE 128 ILE cc_start: 0.8097 (mm) cc_final: 0.7827 (tp) REVERT: DE 187 TYR cc_start: 0.7562 (m-80) cc_final: 0.7305 (m-80) REVERT: DE 284 TYR cc_start: 0.5087 (p90) cc_final: 0.4326 (p90) REVERT: DE 324 GLU cc_start: 0.8320 (mp0) cc_final: 0.7998 (mp0) REVERT: DE 401 ASN cc_start: 0.8159 (m-40) cc_final: 0.7802 (m110) REVERT: DF 47 LYS cc_start: 0.7731 (mmmt) cc_final: 0.7419 (mmmt) REVERT: DF 320 PHE cc_start: 0.8106 (m-80) cc_final: 0.7900 (m-80) REVERT: DG 47 LYS cc_start: 0.8529 (mtpt) cc_final: 0.8122 (mtpt) REVERT: DG 79 GLN cc_start: 0.7448 (mm-40) cc_final: 0.7221 (mm-40) REVERT: DG 114 MET cc_start: 0.8123 (mmp) cc_final: 0.7569 (mmt) REVERT: DG 196 MET cc_start: 0.3603 (mpp) cc_final: 0.3380 (mpp) REVERT: DG 199 TYR cc_start: 0.5879 (m-80) cc_final: 0.5676 (m-10) REVERT: DH 187 TYR cc_start: 0.5580 (m-80) cc_final: 0.5312 (m-80) REVERT: DH 206 ASN cc_start: 0.3917 (m-40) cc_final: 0.3544 (p0) REVERT: DH 267 MET cc_start: 0.5477 (ppp) cc_final: 0.4948 (tpt) REVERT: DH 284 TYR cc_start: 0.5193 (p90) cc_final: 0.4898 (p90) REVERT: DI 96 ARG cc_start: 0.7132 (mtp85) cc_final: 0.6644 (mtp85) REVERT: DJ 47 LYS cc_start: 0.8650 (mtpp) cc_final: 0.8410 (mmmt) REVERT: DJ 114 MET cc_start: 0.8097 (mtp) cc_final: 0.7862 (mtp) REVERT: DJ 396 LEU cc_start: 0.9228 (OUTLIER) cc_final: 0.9006 (tt) REVERT: DK 119 TYR cc_start: 0.6675 (m-10) cc_final: 0.6326 (m-80) REVERT: DK 380 ARG cc_start: 0.8421 (mmt180) cc_final: 0.7700 (mmt180) outliers start: 348 outliers final: 223 residues processed: 2279 average time/residue: 0.8124 time to fit residues: 3160.4789 Evaluate side-chains 2140 residues out of total 9580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 242 poor density : 1898 time to evaluate : 7.766 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 13 ASP Chi-restraints excluded: chain A residue 105 VAL Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 168 VAL Chi-restraints excluded: chain B residue 181 ASP Chi-restraints excluded: chain B residue 228 GLU Chi-restraints excluded: chain B residue 258 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 97 ILE Chi-restraints excluded: chain C residue 105 VAL Chi-restraints excluded: chain C residue 194 GLU Chi-restraints excluded: chain C residue 205 THR Chi-restraints excluded: chain D residue 97 ILE Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain D residue 185 GLU Chi-restraints excluded: chain D residue 233 MET Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain E residue 28 ASN Chi-restraints excluded: chain E residue 42 GLU Chi-restraints excluded: chain E residue 119 SER Chi-restraints excluded: chain E residue 157 VAL Chi-restraints excluded: chain E residue 245 LYS Chi-restraints excluded: chain F residue 121 GLN Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 156 VAL Chi-restraints excluded: chain F residue 157 VAL Chi-restraints excluded: chain F residue 177 THR Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 135 GLN Chi-restraints excluded: chain G residue 157 VAL Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain H residue 79 ARG Chi-restraints excluded: chain H residue 148 SER Chi-restraints excluded: chain H residue 175 LEU Chi-restraints excluded: chain H residue 203 GLU Chi-restraints excluded: chain H residue 259 GLN Chi-restraints excluded: chain I residue 43 ASP Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 186 SER Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 194 GLU Chi-restraints excluded: chain J residue 241 GLU Chi-restraints excluded: chain J residue 245 LYS Chi-restraints excluded: chain K residue 42 GLU Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain K residue 154 ASP Chi-restraints excluded: chain K residue 156 VAL Chi-restraints excluded: chain K residue 175 LEU Chi-restraints excluded: chain K residue 195 THR Chi-restraints excluded: chain K residue 228 GLU Chi-restraints excluded: chain L residue 168 VAL Chi-restraints excluded: chain L residue 185 GLU Chi-restraints excluded: chain M residue 57 SER Chi-restraints excluded: chain M residue 125 ASN Chi-restraints excluded: chain M residue 135 GLN Chi-restraints excluded: chain M residue 141 THR Chi-restraints excluded: chain M residue 157 VAL Chi-restraints excluded: chain M residue 181 ASP Chi-restraints excluded: chain M residue 258 THR Chi-restraints excluded: chain N residue 124 GLN Chi-restraints excluded: chain N residue 154 ASP Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 175 LEU Chi-restraints excluded: chain N residue 194 GLU Chi-restraints excluded: chain O residue 43 ASP Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 75 VAL Chi-restraints excluded: chain O residue 107 LEU Chi-restraints excluded: chain O residue 137 GLN Chi-restraints excluded: chain O residue 154 ASP Chi-restraints excluded: chain O residue 156 VAL Chi-restraints excluded: chain O residue 157 VAL Chi-restraints excluded: chain O residue 242 ILE Chi-restraints excluded: chain P residue 3 SER Chi-restraints excluded: chain P residue 77 THR Chi-restraints excluded: chain P residue 106 MET Chi-restraints excluded: chain P residue 109 ASP Chi-restraints excluded: chain P residue 154 ASP Chi-restraints excluded: chain P residue 168 VAL Chi-restraints excluded: chain P residue 189 GLU Chi-restraints excluded: chain Q residue 4 SER Chi-restraints excluded: chain Q residue 44 LEU Chi-restraints excluded: chain Q residue 109 ASP Chi-restraints excluded: chain Q residue 141 THR Chi-restraints excluded: chain Q residue 150 THR Chi-restraints excluded: chain Q residue 157 VAL Chi-restraints excluded: chain Q residue 195 THR Chi-restraints excluded: chain R residue 43 ASP Chi-restraints excluded: chain R residue 66 LEU Chi-restraints excluded: chain R residue 149 ILE Chi-restraints excluded: chain R residue 159 VAL Chi-restraints excluded: chain R residue 173 LEU Chi-restraints excluded: chain R residue 202 ASN Chi-restraints excluded: chain R residue 242 ILE Chi-restraints excluded: chain S residue 72 VAL Chi-restraints excluded: chain S residue 109 ASP Chi-restraints excluded: chain S residue 175 LEU Chi-restraints excluded: chain S residue 194 GLU Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain T residue 43 ASP Chi-restraints excluded: chain T residue 141 THR Chi-restraints excluded: chain T residue 156 VAL Chi-restraints excluded: chain T residue 177 THR Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 157 VAL Chi-restraints excluded: chain U residue 181 ASP Chi-restraints excluded: chain U residue 230 LEU Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 71 LEU Chi-restraints excluded: chain a residue 163 LEU Chi-restraints excluded: chain b residue 58 THR Chi-restraints excluded: chain b residue 182 THR Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 202 MET Chi-restraints excluded: chain b residue 206 LEU Chi-restraints excluded: chain b residue 239 GLU Chi-restraints excluded: chain c residue 7 THR Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 51 LEU Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 192 VAL Chi-restraints excluded: chain d residue 9 MET Chi-restraints excluded: chain d residue 31 THR Chi-restraints excluded: chain d residue 58 THR Chi-restraints excluded: chain d residue 70 GLN Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 137 ILE Chi-restraints excluded: chain d residue 170 GLU Chi-restraints excluded: chain d residue 192 VAL Chi-restraints excluded: chain e residue 155 VAL Chi-restraints excluded: chain e residue 163 LEU Chi-restraints excluded: chain e residue 182 THR Chi-restraints excluded: chain e residue 206 LEU Chi-restraints excluded: chain V residue 77 THR Chi-restraints excluded: chain V residue 115 THR Chi-restraints excluded: chain V residue 157 VAL Chi-restraints excluded: chain V residue 168 VAL Chi-restraints excluded: chain V residue 175 LEU Chi-restraints excluded: chain W residue 43 ASP Chi-restraints excluded: chain W residue 48 THR Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain W residue 75 VAL Chi-restraints excluded: chain W residue 85 ASN Chi-restraints excluded: chain W residue 154 ASP Chi-restraints excluded: chain W residue 244 SER Chi-restraints excluded: chain W residue 254 LEU Chi-restraints excluded: chain W residue 260 LEU Chi-restraints excluded: chain X residue 66 LEU Chi-restraints excluded: chain X residue 75 VAL Chi-restraints excluded: chain X residue 92 SER Chi-restraints excluded: chain X residue 156 VAL Chi-restraints excluded: chain X residue 159 VAL Chi-restraints excluded: chain X residue 168 VAL Chi-restraints excluded: chain X residue 185 GLU Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain X residue 242 ILE Chi-restraints excluded: chain X residue 258 THR Chi-restraints excluded: chain DA residue 17 LEU Chi-restraints excluded: chain DA residue 52 VAL Chi-restraints excluded: chain DA residue 87 ASP Chi-restraints excluded: chain DA residue 89 ASN Chi-restraints excluded: chain DA residue 108 LEU Chi-restraints excluded: chain DA residue 168 THR Chi-restraints excluded: chain DA residue 312 LEU Chi-restraints excluded: chain DA residue 332 ASN Chi-restraints excluded: chain DA residue 367 ASP Chi-restraints excluded: chain DA residue 371 GLU Chi-restraints excluded: chain DA residue 388 THR Chi-restraints excluded: chain DA residue 402 LEU Chi-restraints excluded: chain DB residue 26 ASN Chi-restraints excluded: chain DB residue 60 ASP Chi-restraints excluded: chain DB residue 87 ASP Chi-restraints excluded: chain DB residue 156 ILE Chi-restraints excluded: chain DB residue 183 THR Chi-restraints excluded: chain DB residue 228 THR Chi-restraints excluded: chain DB residue 244 VAL Chi-restraints excluded: chain DB residue 261 LEU Chi-restraints excluded: chain DB residue 279 THR Chi-restraints excluded: chain DB residue 375 MET Chi-restraints excluded: chain DB residue 388 THR Chi-restraints excluded: chain DC residue 17 LEU Chi-restraints excluded: chain DC residue 42 MET Chi-restraints excluded: chain DC residue 168 THR Chi-restraints excluded: chain DC residue 171 SER Chi-restraints excluded: chain DC residue 172 VAL Chi-restraints excluded: chain DC residue 198 VAL Chi-restraints excluded: chain DC residue 217 ASP Chi-restraints excluded: chain DC residue 288 ASP Chi-restraints excluded: chain DD residue 18 ASP Chi-restraints excluded: chain DD residue 52 VAL Chi-restraints excluded: chain DD residue 108 LEU Chi-restraints excluded: chain DD residue 201 VAL Chi-restraints excluded: chain DD residue 217 ASP Chi-restraints excluded: chain DD residue 331 ASP Chi-restraints excluded: chain DD residue 347 THR Chi-restraints excluded: chain DD residue 390 LYS Chi-restraints excluded: chain DE residue 275 ASN Chi-restraints excluded: chain DE residue 295 ASN Chi-restraints excluded: chain DE residue 332 ASN Chi-restraints excluded: chain DE residue 347 THR Chi-restraints excluded: chain DF residue 89 ASN Chi-restraints excluded: chain DF residue 212 THR Chi-restraints excluded: chain DF residue 312 LEU Chi-restraints excluded: chain DF residue 331 ASP Chi-restraints excluded: chain DF residue 389 ILE Chi-restraints excluded: chain DF residue 395 ILE Chi-restraints excluded: chain DG residue 18 ASP Chi-restraints excluded: chain DG residue 85 LEU Chi-restraints excluded: chain DG residue 154 MET Chi-restraints excluded: chain DG residue 229 THR Chi-restraints excluded: chain DG residue 322 ASN Chi-restraints excluded: chain DH residue 17 LEU Chi-restraints excluded: chain DH residue 52 VAL Chi-restraints excluded: chain DH residue 143 LEU Chi-restraints excluded: chain DH residue 161 THR Chi-restraints excluded: chain DH residue 168 THR Chi-restraints excluded: chain DH residue 250 THR Chi-restraints excluded: chain DH residue 315 ILE Chi-restraints excluded: chain DH residue 395 ILE Chi-restraints excluded: chain DI residue 17 LEU Chi-restraints excluded: chain DI residue 114 MET Chi-restraints excluded: chain DI residue 185 THR Chi-restraints excluded: chain DI residue 342 VAL Chi-restraints excluded: chain DJ residue 144 MET Chi-restraints excluded: chain DJ residue 210 VAL Chi-restraints excluded: chain DJ residue 247 THR Chi-restraints excluded: chain DJ residue 331 ASP Chi-restraints excluded: chain DJ residue 372 LEU Chi-restraints excluded: chain DJ residue 389 ILE Chi-restraints excluded: chain DJ residue 396 LEU Chi-restraints excluded: chain DK residue 17 LEU Chi-restraints excluded: chain DK residue 168 THR Chi-restraints excluded: chain DK residue 194 HIS Chi-restraints excluded: chain DK residue 342 VAL Chi-restraints excluded: chain DK residue 375 MET Chi-restraints excluded: chain DK residue 389 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1169 random chunks: chunk 1050 optimal weight: 4.9990 chunk 799 optimal weight: 10.0000 chunk 551 optimal weight: 1.9990 chunk 117 optimal weight: 0.0870 chunk 507 optimal weight: 2.9990 chunk 714 optimal weight: 5.9990 chunk 1067 optimal weight: 10.0000 chunk 1129 optimal weight: 1.9990 chunk 557 optimal weight: 0.9980 chunk 1011 optimal weight: 0.0050 chunk 304 optimal weight: 4.9990 overall best weight: 1.0176 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 85 ASN F 67 GLN F 235 GLN H 90 ASN H 259 GLN I 190 ASN K 121 GLN M 90 ASN M 235 GLN M 259 GLN O 259 GLN Q 121 GLN R 47 GLN R 202 ASN S 16 GLN ** U 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 245 ASN ** c 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 28 ASN V 121 GLN W 85 ASN W 196 GLN W 235 GLN X 252 GLN DA 381 ASN ** DB 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DC 394 GLN ** DD 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DD 293 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DE 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DG 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DG 190 GLN ** DG 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DI 129 GLN ** DI 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DJ 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8204 moved from start: 0.2095 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 88867 Z= 0.193 Angle : 0.500 12.894 120940 Z= 0.261 Chirality : 0.041 0.205 14275 Planarity : 0.003 0.042 16247 Dihedral : 4.571 66.679 12504 Min Nonbonded Distance : 2.108 Molprobity Statistics. All-atom Clashscore : 9.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.21 % Favored : 95.79 % Rotamer: Outliers : 4.41 % Allowed : 15.16 % Favored : 80.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.63 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.73 (0.08), residues: 11724 helix: 3.83 (0.10), residues: 2438 sheet: -0.33 (0.10), residues: 2791 loop : -0.44 (0.08), residues: 6495 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP P 6 HIS 0.002 0.001 HISDE 213 PHE 0.018 0.001 PHE a 227 TYR 0.018 0.001 TYRDG 284 ARG 0.008 0.000 ARG C 73 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23448 Ramachandran restraints generated. 11724 Oldfield, 0 Emsley, 11724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23448 Ramachandran restraints generated. 11724 Oldfield, 0 Emsley, 11724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2352 residues out of total 9580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 422 poor density : 1930 time to evaluate : 7.663 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: A 218 TYR cc_start: 0.8520 (m-10) cc_final: 0.8263 (m-10) REVERT: B 93 LYS cc_start: 0.9023 (mmmm) cc_final: 0.8584 (mmmm) REVERT: B 94 ASP cc_start: 0.7597 (m-30) cc_final: 0.7042 (m-30) REVERT: B 140 ILE cc_start: 0.8438 (mm) cc_final: 0.8070 (mm) REVERT: B 192 TYR cc_start: 0.8762 (m-80) cc_final: 0.8416 (m-80) REVERT: C 42 GLU cc_start: 0.7386 (OUTLIER) cc_final: 0.7035 (pp20) REVERT: C 218 TYR cc_start: 0.8602 (m-80) cc_final: 0.8384 (m-80) REVERT: D 38 ARG cc_start: 0.8230 (ttp-170) cc_final: 0.7561 (ttp-170) REVERT: D 50 ARG cc_start: 0.8790 (mtp180) cc_final: 0.8474 (mtp85) REVERT: D 256 LYS cc_start: 0.8077 (mtmm) cc_final: 0.7874 (mtmm) REVERT: E 9 LYS cc_start: 0.9040 (mtpt) cc_final: 0.8666 (mtpt) REVERT: E 26 LEU cc_start: 0.9436 (OUTLIER) cc_final: 0.8881 (tt) REVERT: E 28 ASN cc_start: 0.8998 (OUTLIER) cc_final: 0.8783 (p0) REVERT: E 123 ASP cc_start: 0.8023 (p0) cc_final: 0.7745 (p0) REVERT: F 64 SER cc_start: 0.8916 (t) cc_final: 0.8607 (p) REVERT: F 180 ASN cc_start: 0.8056 (t0) cc_final: 0.7610 (t0) REVERT: F 225 ASN cc_start: 0.8665 (t0) cc_final: 0.8310 (t0) REVERT: F 256 LYS cc_start: 0.9092 (tppt) cc_final: 0.8853 (tppt) REVERT: G 75 VAL cc_start: 0.8643 (OUTLIER) cc_final: 0.8356 (m) REVERT: H 9 LYS cc_start: 0.8705 (ttpp) cc_final: 0.8440 (tttp) REVERT: H 153 ARG cc_start: 0.8433 (mmt-90) cc_final: 0.8076 (mmm160) REVERT: H 218 TYR cc_start: 0.8868 (m-80) cc_final: 0.8489 (m-80) REVERT: H 245 LYS cc_start: 0.8708 (mmmt) cc_final: 0.8420 (mmmm) REVERT: I 38 ARG cc_start: 0.8227 (ptm-80) cc_final: 0.7875 (ttp80) REVERT: I 58 GLU cc_start: 0.7988 (mm-30) cc_final: 0.7490 (tm-30) REVERT: I 109 ASP cc_start: 0.7694 (p0) cc_final: 0.7278 (p0) REVERT: I 181 ASP cc_start: 0.8341 (p0) cc_final: 0.8081 (p0) REVERT: I 202 ASN cc_start: 0.7607 (OUTLIER) cc_final: 0.7095 (p0) REVERT: I 228 GLU cc_start: 0.6996 (pt0) cc_final: 0.6741 (pt0) REVERT: I 232 ASN cc_start: 0.8543 (m-40) cc_final: 0.8147 (m110) REVERT: I 248 SER cc_start: 0.9350 (t) cc_final: 0.9062 (p) REVERT: J 123 ASP cc_start: 0.8235 (p0) cc_final: 0.7881 (p0) REVERT: J 256 LYS cc_start: 0.9056 (tppt) cc_final: 0.8581 (tppt) REVERT: K 9 LYS cc_start: 0.8718 (ttmt) cc_final: 0.8460 (ttpp) REVERT: K 241 GLU cc_start: 0.7263 (tt0) cc_final: 0.7033 (tt0) REVERT: K 255 GLN cc_start: 0.9022 (tm-30) cc_final: 0.8558 (tm-30) REVERT: K 256 LYS cc_start: 0.9118 (tppt) cc_final: 0.8900 (tppt) REVERT: L 93 LYS cc_start: 0.9114 (mtmm) cc_final: 0.8849 (mtmm) REVERT: L 160 THR cc_start: 0.8882 (OUTLIER) cc_final: 0.8491 (p) REVERT: L 185 GLU cc_start: 0.7775 (OUTLIER) cc_final: 0.7389 (tp30) REVERT: N 9 LYS cc_start: 0.8615 (ttpp) cc_final: 0.8384 (ttpp) REVERT: N 42 GLU cc_start: 0.8223 (pp20) cc_final: 0.7971 (pp20) REVERT: N 218 TYR cc_start: 0.8849 (m-80) cc_final: 0.8392 (m-80) REVERT: O 181 ASP cc_start: 0.8047 (OUTLIER) cc_final: 0.7836 (m-30) REVERT: P 16 GLN cc_start: 0.8419 (tp40) cc_final: 0.8102 (tp40) REVERT: P 93 LYS cc_start: 0.9092 (mtmt) cc_final: 0.8805 (mtmm) REVERT: P 109 ASP cc_start: 0.8254 (OUTLIER) cc_final: 0.7997 (p0) REVERT: P 235 GLN cc_start: 0.8049 (tm-30) cc_final: 0.7656 (tm-30) REVERT: Q 141 THR cc_start: 0.9066 (OUTLIER) cc_final: 0.8833 (p) REVERT: Q 185 GLU cc_start: 0.7363 (tm-30) cc_final: 0.7077 (tm-30) REVERT: Q 256 LYS cc_start: 0.9233 (tppt) cc_final: 0.8816 (tppt) REVERT: R 43 ASP cc_start: 0.7989 (OUTLIER) cc_final: 0.7677 (p0) REVERT: R 185 GLU cc_start: 0.7781 (tt0) cc_final: 0.7344 (tp30) REVERT: R 230 LEU cc_start: 0.8970 (mm) cc_final: 0.8663 (mm) REVERT: S 9 LYS cc_start: 0.8346 (ttpp) cc_final: 0.8051 (tttm) REVERT: S 175 LEU cc_start: 0.8432 (OUTLIER) cc_final: 0.8019 (pp) REVERT: S 213 LEU cc_start: 0.8885 (OUTLIER) cc_final: 0.8349 (mt) REVERT: T 241 GLU cc_start: 0.8373 (mt-10) cc_final: 0.8126 (mt-10) REVERT: T 256 LYS cc_start: 0.9194 (tppt) cc_final: 0.8795 (tppt) REVERT: T 259 GLN cc_start: 0.8092 (tm130) cc_final: 0.7682 (tm-30) REVERT: U 36 ARG cc_start: 0.7721 (ptt90) cc_final: 0.7444 (ptm160) REVERT: U 228 GLU cc_start: 0.7679 (tt0) cc_final: 0.7399 (tt0) REVERT: a 140 ASP cc_start: 0.7608 (p0) cc_final: 0.7240 (p0) REVERT: b 42 ARG cc_start: 0.8439 (mtp-110) cc_final: 0.8109 (tpp-160) REVERT: b 54 ARG cc_start: 0.8553 (mtt90) cc_final: 0.6050 (mmt180) REVERT: b 87 TRP cc_start: 0.8364 (m100) cc_final: 0.7938 (m100) REVERT: d 65 ASP cc_start: 0.7903 (p0) cc_final: 0.7641 (p0) REVERT: e 18 GLN cc_start: 0.8450 (tt0) cc_final: 0.8170 (tt0) REVERT: e 106 GLN cc_start: 0.7608 (mm-40) cc_final: 0.7386 (mm110) REVERT: e 167 GLU cc_start: 0.5832 (pm20) cc_final: 0.5185 (pm20) REVERT: e 170 GLU cc_start: 0.8007 (pm20) cc_final: 0.6814 (pm20) REVERT: V 38 ARG cc_start: 0.8063 (ptm160) cc_final: 0.7631 (ptt180) REVERT: V 46 TYR cc_start: 0.9053 (m-80) cc_final: 0.8657 (m-80) REVERT: V 175 LEU cc_start: 0.7970 (OUTLIER) cc_final: 0.7550 (pt) REVERT: V 228 GLU cc_start: 0.7255 (pp20) cc_final: 0.6873 (pp20) REVERT: V 229 GLU cc_start: 0.7819 (mm-30) cc_final: 0.7451 (mm-30) REVERT: W 18 ASN cc_start: 0.8709 (t0) cc_final: 0.8504 (t0) REVERT: W 36 ARG cc_start: 0.7665 (ptm160) cc_final: 0.7310 (ptm160) REVERT: W 203 GLU cc_start: 0.7636 (tp30) cc_final: 0.7377 (tp30) REVERT: X 6 TRP cc_start: 0.7450 (m-10) cc_final: 0.7032 (m-90) REVERT: X 45 LEU cc_start: 0.7567 (OUTLIER) cc_final: 0.7294 (pt) REVERT: DA 93 PHE cc_start: 0.8369 (m-10) cc_final: 0.7860 (m-10) REVERT: DA 114 MET cc_start: 0.8483 (mpp) cc_final: 0.7758 (mpp) REVERT: DA 119 TYR cc_start: 0.5400 (m-80) cc_final: 0.5179 (m-80) REVERT: DA 196 MET cc_start: 0.4265 (mmm) cc_final: 0.3446 (mmm) REVERT: DA 250 THR cc_start: 0.5176 (OUTLIER) cc_final: 0.4755 (m) REVERT: DA 371 GLU cc_start: 0.8287 (OUTLIER) cc_final: 0.7579 (mp0) REVERT: DA 393 ASP cc_start: 0.8842 (t70) cc_final: 0.8604 (t0) REVERT: DB 18 ASP cc_start: 0.8073 (m-30) cc_final: 0.7822 (m-30) REVERT: DB 156 ILE cc_start: 0.6688 (OUTLIER) cc_final: 0.6478 (mm) REVERT: DB 187 TYR cc_start: 0.6597 (m-80) cc_final: 0.6390 (m-10) REVERT: DB 364 SER cc_start: 0.8516 (p) cc_final: 0.8031 (t) REVERT: DB 387 GLN cc_start: 0.8829 (tp40) cc_final: 0.8487 (mm-40) REVERT: DC 18 ASP cc_start: 0.7858 (t0) cc_final: 0.7619 (t0) REVERT: DC 267 MET cc_start: 0.7283 (ppp) cc_final: 0.6908 (ppp) REVERT: DC 288 ASP cc_start: 0.6413 (OUTLIER) cc_final: 0.6184 (p0) REVERT: DC 332 ASN cc_start: 0.8892 (OUTLIER) cc_final: 0.8582 (p0) REVERT: DC 375 MET cc_start: 0.8301 (ttp) cc_final: 0.7842 (ttp) REVERT: DD 46 SER cc_start: 0.7274 (t) cc_final: 0.6742 (m) REVERT: DD 108 LEU cc_start: 0.8458 (OUTLIER) cc_final: 0.8015 (mm) REVERT: DD 296 ASN cc_start: 0.8205 (p0) cc_final: 0.7942 (m-40) REVERT: DE 95 SER cc_start: 0.9368 (OUTLIER) cc_final: 0.8858 (t) REVERT: DE 114 MET cc_start: 0.8492 (mmm) cc_final: 0.7927 (mmm) REVERT: DE 187 TYR cc_start: 0.7568 (m-80) cc_final: 0.7303 (m-80) REVERT: DE 213 HIS cc_start: 0.6958 (t-90) cc_final: 0.6619 (t-170) REVERT: DE 284 TYR cc_start: 0.5483 (p90) cc_final: 0.4660 (p90) REVERT: DE 324 GLU cc_start: 0.8376 (mp0) cc_final: 0.8053 (mp0) REVERT: DE 401 ASN cc_start: 0.8223 (m-40) cc_final: 0.7879 (m110) REVERT: DF 47 LYS cc_start: 0.7623 (mmmt) cc_final: 0.7243 (mmmm) REVERT: DF 279 THR cc_start: 0.6542 (OUTLIER) cc_final: 0.6266 (m) REVERT: DF 284 TYR cc_start: 0.6759 (p90) cc_final: 0.6316 (p90) REVERT: DF 320 PHE cc_start: 0.8179 (m-80) cc_final: 0.7957 (m-80) REVERT: DG 47 LYS cc_start: 0.8562 (mtpt) cc_final: 0.8188 (mtpt) REVERT: DG 79 GLN cc_start: 0.7457 (mm-40) cc_final: 0.7252 (mm-40) REVERT: DG 84 ARG cc_start: 0.6410 (ttt-90) cc_final: 0.5884 (ttp80) REVERT: DG 114 MET cc_start: 0.8104 (mmp) cc_final: 0.7536 (mmt) REVERT: DG 143 LEU cc_start: 0.4701 (tp) cc_final: 0.4419 (pt) REVERT: DG 196 MET cc_start: 0.3589 (mpp) cc_final: 0.3246 (mpp) REVERT: DH 187 TYR cc_start: 0.5528 (m-80) cc_final: 0.5263 (m-80) REVERT: DH 206 ASN cc_start: 0.3789 (m-40) cc_final: 0.3400 (p0) REVERT: DH 267 MET cc_start: 0.5563 (ppp) cc_final: 0.4972 (tpt) REVERT: DI 96 ARG cc_start: 0.7191 (mtp85) cc_final: 0.6981 (mtp-110) REVERT: DJ 47 LYS cc_start: 0.8692 (mtpp) cc_final: 0.8469 (mmtt) REVERT: DJ 396 LEU cc_start: 0.9308 (OUTLIER) cc_final: 0.9084 (tt) REVERT: DK 300 VAL cc_start: 0.7390 (OUTLIER) cc_final: 0.6920 (p) REVERT: DK 375 MET cc_start: 0.7656 (OUTLIER) cc_final: 0.7218 (tmm) REVERT: DK 380 ARG cc_start: 0.8456 (mmt180) cc_final: 0.7874 (mmt180) outliers start: 422 outliers final: 295 residues processed: 2205 average time/residue: 0.8539 time to fit residues: 3228.3561 Evaluate side-chains 2157 residues out of total 9580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 321 poor density : 1836 time to evaluate : 7.533 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 13 ASP Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 105 VAL Chi-restraints excluded: chain A residue 176 THR Chi-restraints excluded: chain A residue 189 GLU Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain A residue 233 MET Chi-restraints excluded: chain A residue 248 SER Chi-restraints excluded: chain B residue 21 VAL Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 168 VAL Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 181 ASP Chi-restraints excluded: chain B residue 190 ASN Chi-restraints excluded: chain B residue 228 GLU Chi-restraints excluded: chain B residue 241 GLU Chi-restraints excluded: chain B residue 258 THR Chi-restraints excluded: chain C residue 42 GLU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 97 ILE Chi-restraints excluded: chain C residue 105 VAL Chi-restraints excluded: chain C residue 194 GLU Chi-restraints excluded: chain C residue 205 THR Chi-restraints excluded: chain D residue 60 THR Chi-restraints excluded: chain D residue 97 ILE Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain D residue 157 VAL Chi-restraints excluded: chain D residue 185 GLU Chi-restraints excluded: chain D residue 233 MET Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain E residue 28 ASN Chi-restraints excluded: chain E residue 42 GLU Chi-restraints excluded: chain E residue 119 SER Chi-restraints excluded: chain E residue 150 THR Chi-restraints excluded: chain E residue 157 VAL Chi-restraints excluded: chain E residue 196 GLN Chi-restraints excluded: chain E residue 245 LYS Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 157 VAL Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 135 GLN Chi-restraints excluded: chain G residue 157 VAL Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain G residue 253 MET Chi-restraints excluded: chain H residue 42 GLU Chi-restraints excluded: chain H residue 79 ARG Chi-restraints excluded: chain H residue 148 SER Chi-restraints excluded: chain H residue 157 VAL Chi-restraints excluded: chain H residue 175 LEU Chi-restraints excluded: chain H residue 203 GLU Chi-restraints excluded: chain H residue 259 GLN Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 43 ASP Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 186 SER Chi-restraints excluded: chain I residue 202 ASN Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 115 THR Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 181 ASP Chi-restraints excluded: chain J residue 194 GLU Chi-restraints excluded: chain J residue 231 VAL Chi-restraints excluded: chain J residue 241 GLU Chi-restraints excluded: chain K residue 42 GLU Chi-restraints excluded: chain K residue 78 GLU Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain K residue 98 LYS Chi-restraints excluded: chain K residue 154 ASP Chi-restraints excluded: chain K residue 156 VAL Chi-restraints excluded: chain K residue 175 LEU Chi-restraints excluded: chain K residue 228 GLU Chi-restraints excluded: chain L residue 70 THR Chi-restraints excluded: chain L residue 145 ASN Chi-restraints excluded: chain L residue 160 THR Chi-restraints excluded: chain L residue 168 VAL Chi-restraints excluded: chain L residue 185 GLU Chi-restraints excluded: chain M residue 57 SER Chi-restraints excluded: chain M residue 70 THR Chi-restraints excluded: chain M residue 125 ASN Chi-restraints excluded: chain M residue 141 THR Chi-restraints excluded: chain M residue 150 THR Chi-restraints excluded: chain M residue 181 ASP Chi-restraints excluded: chain M residue 194 GLU Chi-restraints excluded: chain M residue 258 THR Chi-restraints excluded: chain N residue 70 THR Chi-restraints excluded: chain N residue 124 GLN Chi-restraints excluded: chain N residue 154 ASP Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 194 GLU Chi-restraints excluded: chain N residue 202 ASN Chi-restraints excluded: chain O residue 43 ASP Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 75 VAL Chi-restraints excluded: chain O residue 107 LEU Chi-restraints excluded: chain O residue 154 ASP Chi-restraints excluded: chain O residue 156 VAL Chi-restraints excluded: chain O residue 157 VAL Chi-restraints excluded: chain O residue 181 ASP Chi-restraints excluded: chain P residue 3 SER Chi-restraints excluded: chain P residue 48 THR Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 77 THR Chi-restraints excluded: chain P residue 106 MET Chi-restraints excluded: chain P residue 109 ASP Chi-restraints excluded: chain P residue 111 THR Chi-restraints excluded: chain P residue 150 THR Chi-restraints excluded: chain P residue 154 ASP Chi-restraints excluded: chain P residue 160 THR Chi-restraints excluded: chain P residue 168 VAL Chi-restraints excluded: chain P residue 189 GLU Chi-restraints excluded: chain Q residue 4 SER Chi-restraints excluded: chain Q residue 44 LEU Chi-restraints excluded: chain Q residue 109 ASP Chi-restraints excluded: chain Q residue 141 THR Chi-restraints excluded: chain Q residue 149 ILE Chi-restraints excluded: chain Q residue 150 THR Chi-restraints excluded: chain Q residue 157 VAL Chi-restraints excluded: chain Q residue 195 THR Chi-restraints excluded: chain R residue 43 ASP Chi-restraints excluded: chain R residue 66 LEU Chi-restraints excluded: chain R residue 77 THR Chi-restraints excluded: chain R residue 105 VAL Chi-restraints excluded: chain R residue 149 ILE Chi-restraints excluded: chain R residue 156 VAL Chi-restraints excluded: chain R residue 159 VAL Chi-restraints excluded: chain R residue 173 LEU Chi-restraints excluded: chain R residue 194 GLU Chi-restraints excluded: chain R residue 242 ILE Chi-restraints excluded: chain S residue 72 VAL Chi-restraints excluded: chain S residue 97 ILE Chi-restraints excluded: chain S residue 109 ASP Chi-restraints excluded: chain S residue 175 LEU Chi-restraints excluded: chain S residue 181 ASP Chi-restraints excluded: chain S residue 194 GLU Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 213 LEU Chi-restraints excluded: chain S residue 233 MET Chi-restraints excluded: chain T residue 43 ASP Chi-restraints excluded: chain T residue 100 GLN Chi-restraints excluded: chain T residue 141 THR Chi-restraints excluded: chain T residue 156 VAL Chi-restraints excluded: chain T residue 177 THR Chi-restraints excluded: chain T residue 181 ASP Chi-restraints excluded: chain T residue 233 MET Chi-restraints excluded: chain T residue 255 GLN Chi-restraints excluded: chain U residue 43 ASP Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 121 GLN Chi-restraints excluded: chain U residue 157 VAL Chi-restraints excluded: chain U residue 168 VAL Chi-restraints excluded: chain U residue 181 ASP Chi-restraints excluded: chain U residue 205 THR Chi-restraints excluded: chain U residue 209 ASN Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 71 LEU Chi-restraints excluded: chain a residue 163 LEU Chi-restraints excluded: chain a residue 233 VAL Chi-restraints excluded: chain b residue 58 THR Chi-restraints excluded: chain b residue 182 THR Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 202 MET Chi-restraints excluded: chain b residue 206 LEU Chi-restraints excluded: chain b residue 239 GLU Chi-restraints excluded: chain c residue 7 THR Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 51 LEU Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 100 THR Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain c residue 192 VAL Chi-restraints excluded: chain d residue 31 THR Chi-restraints excluded: chain d residue 58 THR Chi-restraints excluded: chain d residue 70 GLN Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 143 ILE Chi-restraints excluded: chain d residue 170 GLU Chi-restraints excluded: chain d residue 192 VAL Chi-restraints excluded: chain d residue 235 THR Chi-restraints excluded: chain e residue 155 VAL Chi-restraints excluded: chain e residue 163 LEU Chi-restraints excluded: chain e residue 182 THR Chi-restraints excluded: chain e residue 201 ILE Chi-restraints excluded: chain e residue 206 LEU Chi-restraints excluded: chain e residue 237 VAL Chi-restraints excluded: chain V residue 77 THR Chi-restraints excluded: chain V residue 89 THR Chi-restraints excluded: chain V residue 115 THR Chi-restraints excluded: chain V residue 157 VAL Chi-restraints excluded: chain V residue 168 VAL Chi-restraints excluded: chain V residue 175 LEU Chi-restraints excluded: chain V residue 233 MET Chi-restraints excluded: chain W residue 48 THR Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain W residue 92 SER Chi-restraints excluded: chain W residue 154 ASP Chi-restraints excluded: chain W residue 244 SER Chi-restraints excluded: chain W residue 254 LEU Chi-restraints excluded: chain W residue 260 LEU Chi-restraints excluded: chain X residue 45 LEU Chi-restraints excluded: chain X residue 66 LEU Chi-restraints excluded: chain X residue 70 THR Chi-restraints excluded: chain X residue 75 VAL Chi-restraints excluded: chain X residue 92 SER Chi-restraints excluded: chain X residue 156 VAL Chi-restraints excluded: chain X residue 159 VAL Chi-restraints excluded: chain X residue 168 VAL Chi-restraints excluded: chain X residue 185 GLU Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain X residue 233 MET Chi-restraints excluded: chain X residue 242 ILE Chi-restraints excluded: chain X residue 258 THR Chi-restraints excluded: chain DA residue 17 LEU Chi-restraints excluded: chain DA residue 52 VAL Chi-restraints excluded: chain DA residue 89 ASN Chi-restraints excluded: chain DA residue 108 LEU Chi-restraints excluded: chain DA residue 250 THR Chi-restraints excluded: chain DA residue 332 ASN Chi-restraints excluded: chain DA residue 367 ASP Chi-restraints excluded: chain DA residue 371 GLU Chi-restraints excluded: chain DA residue 388 THR Chi-restraints excluded: chain DA residue 389 ILE Chi-restraints excluded: chain DA residue 402 LEU Chi-restraints excluded: chain DB residue 26 ASN Chi-restraints excluded: chain DB residue 60 ASP Chi-restraints excluded: chain DB residue 65 THR Chi-restraints excluded: chain DB residue 87 ASP Chi-restraints excluded: chain DB residue 156 ILE Chi-restraints excluded: chain DB residue 183 THR Chi-restraints excluded: chain DB residue 244 VAL Chi-restraints excluded: chain DB residue 261 LEU Chi-restraints excluded: chain DB residue 267 MET Chi-restraints excluded: chain DB residue 279 THR Chi-restraints excluded: chain DB residue 388 THR Chi-restraints excluded: chain DB residue 394 GLN Chi-restraints excluded: chain DB residue 396 LEU Chi-restraints excluded: chain DC residue 17 LEU Chi-restraints excluded: chain DC residue 42 MET Chi-restraints excluded: chain DC residue 168 THR Chi-restraints excluded: chain DC residue 171 SER Chi-restraints excluded: chain DC residue 172 VAL Chi-restraints excluded: chain DC residue 198 VAL Chi-restraints excluded: chain DC residue 217 ASP Chi-restraints excluded: chain DC residue 288 ASP Chi-restraints excluded: chain DC residue 332 ASN Chi-restraints excluded: chain DC residue 387 GLN Chi-restraints excluded: chain DC residue 398 THR Chi-restraints excluded: chain DD residue 18 ASP Chi-restraints excluded: chain DD residue 52 VAL Chi-restraints excluded: chain DD residue 53 LYS Chi-restraints excluded: chain DD residue 69 THR Chi-restraints excluded: chain DD residue 108 LEU Chi-restraints excluded: chain DD residue 183 THR Chi-restraints excluded: chain DD residue 201 VAL Chi-restraints excluded: chain DD residue 217 ASP Chi-restraints excluded: chain DD residue 331 ASP Chi-restraints excluded: chain DD residue 332 ASN Chi-restraints excluded: chain DD residue 345 LEU Chi-restraints excluded: chain DD residue 347 THR Chi-restraints excluded: chain DD residue 395 ILE Chi-restraints excluded: chain DE residue 2 SER Chi-restraints excluded: chain DE residue 69 THR Chi-restraints excluded: chain DE residue 95 SER Chi-restraints excluded: chain DE residue 275 ASN Chi-restraints excluded: chain DE residue 295 ASN Chi-restraints excluded: chain DE residue 332 ASN Chi-restraints excluded: chain DE residue 345 LEU Chi-restraints excluded: chain DE residue 347 THR Chi-restraints excluded: chain DF residue 89 ASN Chi-restraints excluded: chain DF residue 119 TYR Chi-restraints excluded: chain DF residue 151 THR Chi-restraints excluded: chain DF residue 212 THR Chi-restraints excluded: chain DF residue 250 THR Chi-restraints excluded: chain DF residue 279 THR Chi-restraints excluded: chain DF residue 331 ASP Chi-restraints excluded: chain DF residue 389 ILE Chi-restraints excluded: chain DG residue 18 ASP Chi-restraints excluded: chain DG residue 48 VAL Chi-restraints excluded: chain DG residue 63 ASP Chi-restraints excluded: chain DG residue 85 LEU Chi-restraints excluded: chain DG residue 154 MET Chi-restraints excluded: chain DG residue 229 THR Chi-restraints excluded: chain DG residue 300 VAL Chi-restraints excluded: chain DG residue 368 LEU Chi-restraints excluded: chain DH residue 17 LEU Chi-restraints excluded: chain DH residue 52 VAL Chi-restraints excluded: chain DH residue 107 ASN Chi-restraints excluded: chain DH residue 143 LEU Chi-restraints excluded: chain DH residue 161 THR Chi-restraints excluded: chain DH residue 168 THR Chi-restraints excluded: chain DH residue 250 THR Chi-restraints excluded: chain DH residue 315 ILE Chi-restraints excluded: chain DH residue 375 MET Chi-restraints excluded: chain DI residue 48 VAL Chi-restraints excluded: chain DI residue 114 MET Chi-restraints excluded: chain DI residue 168 THR Chi-restraints excluded: chain DI residue 185 THR Chi-restraints excluded: chain DI residue 342 VAL Chi-restraints excluded: chain DI residue 391 THR Chi-restraints excluded: chain DJ residue 48 VAL Chi-restraints excluded: chain DJ residue 54 VAL Chi-restraints excluded: chain DJ residue 144 MET Chi-restraints excluded: chain DJ residue 210 VAL Chi-restraints excluded: chain DJ residue 247 THR Chi-restraints excluded: chain DJ residue 262 SER Chi-restraints excluded: chain DJ residue 300 VAL Chi-restraints excluded: chain DJ residue 331 ASP Chi-restraints excluded: chain DJ residue 372 LEU Chi-restraints excluded: chain DJ residue 389 ILE Chi-restraints excluded: chain DJ residue 395 ILE Chi-restraints excluded: chain DJ residue 396 LEU Chi-restraints excluded: chain DK residue 194 HIS Chi-restraints excluded: chain DK residue 300 VAL Chi-restraints excluded: chain DK residue 315 ILE Chi-restraints excluded: chain DK residue 342 VAL Chi-restraints excluded: chain DK residue 375 MET Chi-restraints excluded: chain DK residue 389 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1169 random chunks: chunk 941 optimal weight: 0.0000 chunk 641 optimal weight: 0.0370 chunk 16 optimal weight: 1.9990 chunk 841 optimal weight: 6.9990 chunk 466 optimal weight: 2.9990 chunk 964 optimal weight: 10.0000 chunk 781 optimal weight: 6.9990 chunk 1 optimal weight: 0.6980 chunk 576 optimal weight: 0.8980 chunk 1014 optimal weight: 4.9990 chunk 285 optimal weight: 0.6980 overall best weight: 0.4662 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 255 GLN D 59 GLN F 235 GLN F 259 GLN G 90 ASN H 90 ASN H 259 GLN J 255 GLN J 259 GLN K 121 GLN M 169 GLN M 259 GLN N 16 GLN O 259 GLN Q 121 GLN ** Q 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 14 GLN ** c 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 51 GLN X 252 GLN DA 381 ASN ** DB 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DC 394 GLN ** DD 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DD 293 GLN ** DE 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DG 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DG 282 ASN DG 322 ASN ** DH 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DJ 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8179 moved from start: 0.2273 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 88867 Z= 0.143 Angle : 0.489 11.633 120940 Z= 0.253 Chirality : 0.040 0.237 14275 Planarity : 0.003 0.044 16247 Dihedral : 4.416 68.162 12496 Min Nonbonded Distance : 2.043 Molprobity Statistics. All-atom Clashscore : 9.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.87 % Favored : 96.13 % Rotamer: Outliers : 4.00 % Allowed : 16.08 % Favored : 79.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.63 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.80 (0.08), residues: 11724 helix: 3.91 (0.10), residues: 2436 sheet: -0.25 (0.10), residues: 2740 loop : -0.43 (0.08), residues: 6548 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 6 HIS 0.002 0.000 HIS L 81 PHE 0.013 0.001 PHEDA 93 TYR 0.016 0.001 TYRDK 304 ARG 0.010 0.000 ARG L 36 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23448 Ramachandran restraints generated. 11724 Oldfield, 0 Emsley, 11724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23448 Ramachandran restraints generated. 11724 Oldfield, 0 Emsley, 11724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2324 residues out of total 9580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 383 poor density : 1941 time to evaluate : 7.754 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: A 192 TYR cc_start: 0.9073 (m-80) cc_final: 0.8845 (m-80) REVERT: A 218 TYR cc_start: 0.8467 (m-10) cc_final: 0.8184 (m-10) REVERT: B 1 MET cc_start: 0.6688 (mmp) cc_final: 0.6384 (mmp) REVERT: B 93 LYS cc_start: 0.9036 (mmmm) cc_final: 0.8564 (mmmm) REVERT: B 94 ASP cc_start: 0.7677 (m-30) cc_final: 0.7140 (m-30) REVERT: B 140 ILE cc_start: 0.8424 (mm) cc_final: 0.8056 (mm) REVERT: B 218 TYR cc_start: 0.8506 (m-80) cc_final: 0.7990 (m-80) REVERT: D 19 MET cc_start: 0.8408 (tpt) cc_final: 0.7983 (tpt) REVERT: D 38 ARG cc_start: 0.8232 (ttp-170) cc_final: 0.7590 (ttp-170) REVERT: D 50 ARG cc_start: 0.8753 (mtp180) cc_final: 0.8446 (mtp85) REVERT: E 9 LYS cc_start: 0.9007 (mtpt) cc_final: 0.8661 (mtpt) REVERT: E 26 LEU cc_start: 0.9415 (OUTLIER) cc_final: 0.8868 (tt) REVERT: E 123 ASP cc_start: 0.7999 (p0) cc_final: 0.7712 (p0) REVERT: F 64 SER cc_start: 0.8829 (t) cc_final: 0.8546 (p) REVERT: F 180 ASN cc_start: 0.7879 (t0) cc_final: 0.7599 (t0) REVERT: F 255 GLN cc_start: 0.9055 (tm-30) cc_final: 0.8576 (tm-30) REVERT: F 256 LYS cc_start: 0.9008 (tppt) cc_final: 0.8776 (tppt) REVERT: G 75 VAL cc_start: 0.8632 (OUTLIER) cc_final: 0.8391 (m) REVERT: H 9 LYS cc_start: 0.8666 (ttpp) cc_final: 0.8389 (tttp) REVERT: H 153 ARG cc_start: 0.8407 (mmt-90) cc_final: 0.8022 (mmm160) REVERT: H 218 TYR cc_start: 0.8827 (m-80) cc_final: 0.8459 (m-80) REVERT: H 245 LYS cc_start: 0.8666 (mmmt) cc_final: 0.8368 (mmmm) REVERT: I 38 ARG cc_start: 0.8205 (ptm-80) cc_final: 0.7903 (ttp-110) REVERT: I 109 ASP cc_start: 0.7680 (p0) cc_final: 0.7272 (p0) REVERT: I 181 ASP cc_start: 0.8338 (p0) cc_final: 0.8094 (p0) REVERT: I 228 GLU cc_start: 0.6964 (pt0) cc_final: 0.6687 (pt0) REVERT: I 232 ASN cc_start: 0.8522 (m-40) cc_final: 0.8117 (m110) REVERT: I 248 SER cc_start: 0.9338 (t) cc_final: 0.9052 (p) REVERT: J 123 ASP cc_start: 0.8249 (p0) cc_final: 0.7836 (p0) REVERT: J 203 GLU cc_start: 0.7438 (mm-30) cc_final: 0.7191 (mm-30) REVERT: K 9 LYS cc_start: 0.8666 (ttmt) cc_final: 0.8409 (ttpp) REVERT: K 241 GLU cc_start: 0.7204 (tt0) cc_final: 0.7002 (tt0) REVERT: K 255 GLN cc_start: 0.9011 (tm-30) cc_final: 0.8531 (tm-30) REVERT: L 93 LYS cc_start: 0.9112 (mtmm) cc_final: 0.8855 (mtmm) REVERT: L 160 THR cc_start: 0.8959 (OUTLIER) cc_final: 0.8586 (p) REVERT: L 255 GLN cc_start: 0.9012 (tm-30) cc_final: 0.8257 (tm-30) REVERT: N 9 LYS cc_start: 0.8646 (ttpp) cc_final: 0.8397 (ttpp) REVERT: N 42 GLU cc_start: 0.8156 (pp20) cc_final: 0.7918 (pp20) REVERT: N 218 TYR cc_start: 0.8818 (m-80) cc_final: 0.8329 (m-80) REVERT: N 252 GLN cc_start: 0.9099 (mm110) cc_final: 0.8804 (mm110) REVERT: P 16 GLN cc_start: 0.8402 (tp40) cc_final: 0.8088 (tp40) REVERT: P 93 LYS cc_start: 0.9079 (mtmt) cc_final: 0.8801 (mtmm) REVERT: P 109 ASP cc_start: 0.8252 (OUTLIER) cc_final: 0.7999 (p0) REVERT: P 235 GLN cc_start: 0.7985 (tm-30) cc_final: 0.7588 (tm-30) REVERT: Q 49 ILE cc_start: 0.9319 (mm) cc_final: 0.9053 (mt) REVERT: Q 185 GLU cc_start: 0.7320 (tm-30) cc_final: 0.7115 (tm-30) REVERT: R 18 ASN cc_start: 0.8953 (t0) cc_final: 0.8469 (t0) REVERT: R 43 ASP cc_start: 0.7950 (OUTLIER) cc_final: 0.7671 (p0) REVERT: R 185 GLU cc_start: 0.7722 (tt0) cc_final: 0.7264 (tp30) REVERT: R 228 GLU cc_start: 0.6651 (tm-30) cc_final: 0.6401 (tm-30) REVERT: S 9 LYS cc_start: 0.8164 (ttpp) cc_final: 0.7833 (tttm) REVERT: S 175 LEU cc_start: 0.8365 (OUTLIER) cc_final: 0.7953 (pp) REVERT: T 241 GLU cc_start: 0.8349 (mt-10) cc_final: 0.8104 (mt-10) REVERT: T 256 LYS cc_start: 0.9227 (tppt) cc_final: 0.8807 (tppt) REVERT: T 259 GLN cc_start: 0.7920 (tm130) cc_final: 0.7507 (tm-30) REVERT: U 36 ARG cc_start: 0.7698 (ptt90) cc_final: 0.7443 (ptm160) REVERT: U 228 GLU cc_start: 0.7640 (tt0) cc_final: 0.7358 (tt0) REVERT: a 140 ASP cc_start: 0.7616 (p0) cc_final: 0.7394 (p0) REVERT: b 14 GLN cc_start: 0.8765 (OUTLIER) cc_final: 0.8562 (mm110) REVERT: b 42 ARG cc_start: 0.8438 (mtp-110) cc_final: 0.8129 (tpp-160) REVERT: b 54 ARG cc_start: 0.8492 (mtt90) cc_final: 0.6023 (mmt180) REVERT: b 87 TRP cc_start: 0.8291 (m100) cc_final: 0.7937 (m100) REVERT: d 65 ASP cc_start: 0.7858 (p0) cc_final: 0.7581 (p0) REVERT: d 230 GLN cc_start: 0.8367 (mm-40) cc_final: 0.8160 (mp10) REVERT: e 18 GLN cc_start: 0.8447 (tt0) cc_final: 0.7974 (tt0) REVERT: e 106 GLN cc_start: 0.7652 (mm-40) cc_final: 0.7389 (mm110) REVERT: e 167 GLU cc_start: 0.5855 (pm20) cc_final: 0.5510 (pm20) REVERT: e 170 GLU cc_start: 0.8038 (pm20) cc_final: 0.6871 (pm20) REVERT: e 215 GLU cc_start: 0.7610 (tm-30) cc_final: 0.7012 (tm-30) REVERT: V 38 ARG cc_start: 0.8046 (ptm160) cc_final: 0.7643 (ptt180) REVERT: V 46 TYR cc_start: 0.8944 (m-80) cc_final: 0.8531 (m-80) REVERT: V 117 ASP cc_start: 0.7806 (t0) cc_final: 0.7519 (t0) REVERT: V 175 LEU cc_start: 0.7967 (OUTLIER) cc_final: 0.7625 (pp) REVERT: V 228 GLU cc_start: 0.7130 (pp20) cc_final: 0.6805 (pp20) REVERT: V 229 GLU cc_start: 0.7706 (mm-30) cc_final: 0.7334 (mm-30) REVERT: W 18 ASN cc_start: 0.8671 (t0) cc_final: 0.8448 (t0) REVERT: W 36 ARG cc_start: 0.7661 (ptm160) cc_final: 0.7422 (ptm-80) REVERT: W 252 GLN cc_start: 0.8477 (tm-30) cc_final: 0.8240 (tm-30) REVERT: W 256 LYS cc_start: 0.9222 (tptm) cc_final: 0.8848 (tptm) REVERT: W 259 GLN cc_start: 0.8304 (tm-30) cc_final: 0.8027 (tm-30) REVERT: X 6 TRP cc_start: 0.7355 (m-10) cc_final: 0.6918 (m-90) REVERT: X 137 GLN cc_start: 0.6664 (tp40) cc_final: 0.6316 (mp10) REVERT: DA 93 PHE cc_start: 0.8259 (m-10) cc_final: 0.7620 (m-10) REVERT: DA 114 MET cc_start: 0.8409 (mpp) cc_final: 0.7679 (mpp) REVERT: DA 154 MET cc_start: 0.5089 (ttp) cc_final: 0.4877 (ttp) REVERT: DA 196 MET cc_start: 0.3962 (mmm) cc_final: 0.3196 (mmm) REVERT: DA 250 THR cc_start: 0.5167 (OUTLIER) cc_final: 0.4750 (m) REVERT: DA 371 GLU cc_start: 0.8165 (OUTLIER) cc_final: 0.7550 (mp0) REVERT: DA 393 ASP cc_start: 0.8779 (t70) cc_final: 0.8552 (t0) REVERT: DB 18 ASP cc_start: 0.8059 (m-30) cc_final: 0.7835 (m-30) REVERT: DB 57 ILE cc_start: 0.9444 (OUTLIER) cc_final: 0.9118 (mp) REVERT: DB 156 ILE cc_start: 0.6652 (OUTLIER) cc_final: 0.6448 (mm) REVERT: DB 187 TYR cc_start: 0.6591 (m-80) cc_final: 0.6391 (m-10) REVERT: DC 267 MET cc_start: 0.7241 (ppp) cc_final: 0.6841 (ppp) REVERT: DC 288 ASP cc_start: 0.6377 (OUTLIER) cc_final: 0.6160 (p0) REVERT: DC 332 ASN cc_start: 0.8857 (OUTLIER) cc_final: 0.8513 (p0) REVERT: DC 375 MET cc_start: 0.8231 (ttp) cc_final: 0.7754 (ttp) REVERT: DD 46 SER cc_start: 0.7177 (t) cc_final: 0.6739 (m) REVERT: DD 108 LEU cc_start: 0.8442 (OUTLIER) cc_final: 0.7982 (mm) REVERT: DD 119 TYR cc_start: 0.7532 (m-10) cc_final: 0.7300 (m-80) REVERT: DD 144 MET cc_start: 0.4664 (ptt) cc_final: 0.3988 (ptt) REVERT: DD 296 ASN cc_start: 0.8410 (p0) cc_final: 0.7944 (m-40) REVERT: DE 95 SER cc_start: 0.9361 (OUTLIER) cc_final: 0.8810 (t) REVERT: DE 114 MET cc_start: 0.8507 (mmm) cc_final: 0.7880 (mmm) REVERT: DE 187 TYR cc_start: 0.7550 (m-80) cc_final: 0.7283 (m-80) REVERT: DE 213 HIS cc_start: 0.6825 (t-90) cc_final: 0.6434 (t-170) REVERT: DE 324 GLU cc_start: 0.8359 (mp0) cc_final: 0.8006 (mp0) REVERT: DE 401 ASN cc_start: 0.8156 (m-40) cc_final: 0.7825 (m110) REVERT: DF 47 LYS cc_start: 0.7508 (mmmt) cc_final: 0.7183 (mmmm) REVERT: DF 279 THR cc_start: 0.6529 (OUTLIER) cc_final: 0.6304 (m) REVERT: DF 284 TYR cc_start: 0.6827 (p90) cc_final: 0.6320 (p90) REVERT: DG 47 LYS cc_start: 0.8551 (mtpt) cc_final: 0.8074 (mtpt) REVERT: DG 84 ARG cc_start: 0.6196 (ttt-90) cc_final: 0.5700 (ttp80) REVERT: DG 114 MET cc_start: 0.8121 (mmp) cc_final: 0.7499 (mmt) REVERT: DH 187 TYR cc_start: 0.5423 (m-80) cc_final: 0.5132 (m-80) REVERT: DH 206 ASN cc_start: 0.3801 (m-40) cc_final: 0.3404 (p0) REVERT: DH 267 MET cc_start: 0.5542 (ppp) cc_final: 0.4941 (tpt) REVERT: DI 96 ARG cc_start: 0.7164 (mtp85) cc_final: 0.6951 (mtp-110) REVERT: DI 402 LEU cc_start: 0.7616 (OUTLIER) cc_final: 0.7292 (tt) REVERT: DJ 47 LYS cc_start: 0.8655 (mtpp) cc_final: 0.8436 (mmtt) REVERT: DJ 396 LEU cc_start: 0.9269 (OUTLIER) cc_final: 0.9010 (tt) REVERT: DK 310 GLN cc_start: 0.3301 (OUTLIER) cc_final: 0.2470 (tp40) REVERT: DK 375 MET cc_start: 0.7612 (OUTLIER) cc_final: 0.7170 (tmm) REVERT: DK 380 ARG cc_start: 0.8443 (mmt180) cc_final: 0.7823 (mmt180) outliers start: 383 outliers final: 269 residues processed: 2179 average time/residue: 0.8511 time to fit residues: 3177.5863 Evaluate side-chains 2137 residues out of total 9580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 290 poor density : 1847 time to evaluate : 7.515 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 13 ASP Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 105 VAL Chi-restraints excluded: chain A residue 233 MET Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 181 ASP Chi-restraints excluded: chain B residue 190 ASN Chi-restraints excluded: chain B residue 228 GLU Chi-restraints excluded: chain B residue 251 ASP Chi-restraints excluded: chain B residue 252 GLN Chi-restraints excluded: chain B residue 258 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 97 ILE Chi-restraints excluded: chain C residue 105 VAL Chi-restraints excluded: chain C residue 194 GLU Chi-restraints excluded: chain C residue 205 THR Chi-restraints excluded: chain C residue 225 ASN Chi-restraints excluded: chain D residue 60 THR Chi-restraints excluded: chain D residue 97 ILE Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain D residue 157 VAL Chi-restraints excluded: chain D residue 185 GLU Chi-restraints excluded: chain D residue 194 GLU Chi-restraints excluded: chain D residue 233 MET Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain E residue 119 SER Chi-restraints excluded: chain E residue 150 THR Chi-restraints excluded: chain E residue 157 VAL Chi-restraints excluded: chain E residue 245 LYS Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 157 VAL Chi-restraints excluded: chain F residue 228 GLU Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 135 GLN Chi-restraints excluded: chain G residue 157 VAL Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain G residue 253 MET Chi-restraints excluded: chain H residue 42 GLU Chi-restraints excluded: chain H residue 79 ARG Chi-restraints excluded: chain H residue 122 VAL Chi-restraints excluded: chain H residue 148 SER Chi-restraints excluded: chain H residue 157 VAL Chi-restraints excluded: chain H residue 175 LEU Chi-restraints excluded: chain H residue 203 GLU Chi-restraints excluded: chain H residue 259 GLN Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 43 ASP Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 174 ASN Chi-restraints excluded: chain I residue 186 SER Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 93 LYS Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 194 GLU Chi-restraints excluded: chain J residue 241 GLU Chi-restraints excluded: chain J residue 245 LYS Chi-restraints excluded: chain K residue 42 GLU Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain K residue 98 LYS Chi-restraints excluded: chain K residue 154 ASP Chi-restraints excluded: chain K residue 156 VAL Chi-restraints excluded: chain K residue 175 LEU Chi-restraints excluded: chain K residue 228 GLU Chi-restraints excluded: chain L residue 70 THR Chi-restraints excluded: chain L residue 100 GLN Chi-restraints excluded: chain L residue 160 THR Chi-restraints excluded: chain L residue 168 VAL Chi-restraints excluded: chain M residue 70 THR Chi-restraints excluded: chain M residue 125 ASN Chi-restraints excluded: chain M residue 135 GLN Chi-restraints excluded: chain M residue 141 THR Chi-restraints excluded: chain M residue 181 ASP Chi-restraints excluded: chain M residue 194 GLU Chi-restraints excluded: chain M residue 258 THR Chi-restraints excluded: chain N residue 70 THR Chi-restraints excluded: chain N residue 124 GLN Chi-restraints excluded: chain N residue 154 ASP Chi-restraints excluded: chain N residue 157 VAL Chi-restraints excluded: chain N residue 175 LEU Chi-restraints excluded: chain N residue 194 GLU Chi-restraints excluded: chain N residue 202 ASN Chi-restraints excluded: chain O residue 43 ASP Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 75 VAL Chi-restraints excluded: chain O residue 107 LEU Chi-restraints excluded: chain O residue 137 GLN Chi-restraints excluded: chain O residue 156 VAL Chi-restraints excluded: chain O residue 157 VAL Chi-restraints excluded: chain O residue 181 ASP Chi-restraints excluded: chain P residue 3 SER Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 77 THR Chi-restraints excluded: chain P residue 106 MET Chi-restraints excluded: chain P residue 109 ASP Chi-restraints excluded: chain P residue 111 THR Chi-restraints excluded: chain P residue 150 THR Chi-restraints excluded: chain P residue 154 ASP Chi-restraints excluded: chain P residue 159 VAL Chi-restraints excluded: chain P residue 160 THR Chi-restraints excluded: chain Q residue 4 SER Chi-restraints excluded: chain Q residue 44 LEU Chi-restraints excluded: chain Q residue 109 ASP Chi-restraints excluded: chain Q residue 149 ILE Chi-restraints excluded: chain Q residue 150 THR Chi-restraints excluded: chain Q residue 194 GLU Chi-restraints excluded: chain Q residue 195 THR Chi-restraints excluded: chain Q residue 244 SER Chi-restraints excluded: chain R residue 43 ASP Chi-restraints excluded: chain R residue 66 LEU Chi-restraints excluded: chain R residue 77 THR Chi-restraints excluded: chain R residue 105 VAL Chi-restraints excluded: chain R residue 149 ILE Chi-restraints excluded: chain R residue 156 VAL Chi-restraints excluded: chain R residue 159 VAL Chi-restraints excluded: chain R residue 173 LEU Chi-restraints excluded: chain R residue 242 ILE Chi-restraints excluded: chain S residue 95 VAL Chi-restraints excluded: chain S residue 109 ASP Chi-restraints excluded: chain S residue 175 LEU Chi-restraints excluded: chain S residue 181 ASP Chi-restraints excluded: chain S residue 194 GLU Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 233 MET Chi-restraints excluded: chain T residue 43 ASP Chi-restraints excluded: chain T residue 100 GLN Chi-restraints excluded: chain T residue 141 THR Chi-restraints excluded: chain T residue 156 VAL Chi-restraints excluded: chain T residue 177 THR Chi-restraints excluded: chain T residue 181 ASP Chi-restraints excluded: chain T residue 233 MET Chi-restraints excluded: chain T residue 254 LEU Chi-restraints excluded: chain U residue 43 ASP Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 121 GLN Chi-restraints excluded: chain U residue 181 ASP Chi-restraints excluded: chain U residue 202 ASN Chi-restraints excluded: chain U residue 248 SER Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 49 LEU Chi-restraints excluded: chain a residue 71 LEU Chi-restraints excluded: chain a residue 163 LEU Chi-restraints excluded: chain a residue 234 ILE Chi-restraints excluded: chain b residue 9 MET Chi-restraints excluded: chain b residue 14 GLN Chi-restraints excluded: chain b residue 58 THR Chi-restraints excluded: chain b residue 182 THR Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 202 MET Chi-restraints excluded: chain b residue 206 LEU Chi-restraints excluded: chain b residue 239 GLU Chi-restraints excluded: chain c residue 7 THR Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 51 LEU Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 192 VAL Chi-restraints excluded: chain d residue 31 THR Chi-restraints excluded: chain d residue 58 THR Chi-restraints excluded: chain d residue 70 GLN Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 143 ILE Chi-restraints excluded: chain d residue 170 GLU Chi-restraints excluded: chain d residue 192 VAL Chi-restraints excluded: chain e residue 155 VAL Chi-restraints excluded: chain e residue 163 LEU Chi-restraints excluded: chain e residue 182 THR Chi-restraints excluded: chain e residue 201 ILE Chi-restraints excluded: chain e residue 206 LEU Chi-restraints excluded: chain V residue 78 GLU Chi-restraints excluded: chain V residue 89 THR Chi-restraints excluded: chain V residue 115 THR Chi-restraints excluded: chain V residue 168 VAL Chi-restraints excluded: chain V residue 175 LEU Chi-restraints excluded: chain V residue 233 MET Chi-restraints excluded: chain W residue 43 ASP Chi-restraints excluded: chain W residue 48 THR Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain W residue 92 SER Chi-restraints excluded: chain W residue 154 ASP Chi-restraints excluded: chain W residue 244 SER Chi-restraints excluded: chain W residue 254 LEU Chi-restraints excluded: chain X residue 66 LEU Chi-restraints excluded: chain X residue 70 THR Chi-restraints excluded: chain X residue 75 VAL Chi-restraints excluded: chain X residue 92 SER Chi-restraints excluded: chain X residue 156 VAL Chi-restraints excluded: chain X residue 159 VAL Chi-restraints excluded: chain X residue 168 VAL Chi-restraints excluded: chain X residue 185 GLU Chi-restraints excluded: chain X residue 186 SER Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain X residue 233 MET Chi-restraints excluded: chain X residue 258 THR Chi-restraints excluded: chain DA residue 17 LEU Chi-restraints excluded: chain DA residue 36 THR Chi-restraints excluded: chain DA residue 52 VAL Chi-restraints excluded: chain DA residue 89 ASN Chi-restraints excluded: chain DA residue 108 LEU Chi-restraints excluded: chain DA residue 250 THR Chi-restraints excluded: chain DA residue 312 LEU Chi-restraints excluded: chain DA residue 324 GLU Chi-restraints excluded: chain DA residue 332 ASN Chi-restraints excluded: chain DA residue 367 ASP Chi-restraints excluded: chain DA residue 371 GLU Chi-restraints excluded: chain DA residue 388 THR Chi-restraints excluded: chain DA residue 389 ILE Chi-restraints excluded: chain DA residue 402 LEU Chi-restraints excluded: chain DB residue 26 ASN Chi-restraints excluded: chain DB residue 57 ILE Chi-restraints excluded: chain DB residue 60 ASP Chi-restraints excluded: chain DB residue 87 ASP Chi-restraints excluded: chain DB residue 156 ILE Chi-restraints excluded: chain DB residue 183 THR Chi-restraints excluded: chain DB residue 244 VAL Chi-restraints excluded: chain DB residue 261 LEU Chi-restraints excluded: chain DB residue 267 MET Chi-restraints excluded: chain DB residue 279 THR Chi-restraints excluded: chain DB residue 375 MET Chi-restraints excluded: chain DB residue 388 THR Chi-restraints excluded: chain DB residue 394 GLN Chi-restraints excluded: chain DC residue 17 LEU Chi-restraints excluded: chain DC residue 42 MET Chi-restraints excluded: chain DC residue 168 THR Chi-restraints excluded: chain DC residue 171 SER Chi-restraints excluded: chain DC residue 172 VAL Chi-restraints excluded: chain DC residue 198 VAL Chi-restraints excluded: chain DC residue 217 ASP Chi-restraints excluded: chain DC residue 288 ASP Chi-restraints excluded: chain DC residue 332 ASN Chi-restraints excluded: chain DD residue 18 ASP Chi-restraints excluded: chain DD residue 52 VAL Chi-restraints excluded: chain DD residue 69 THR Chi-restraints excluded: chain DD residue 108 LEU Chi-restraints excluded: chain DD residue 201 VAL Chi-restraints excluded: chain DD residue 217 ASP Chi-restraints excluded: chain DD residue 332 ASN Chi-restraints excluded: chain DE residue 2 SER Chi-restraints excluded: chain DE residue 95 SER Chi-restraints excluded: chain DE residue 275 ASN Chi-restraints excluded: chain DE residue 295 ASN Chi-restraints excluded: chain DE residue 332 ASN Chi-restraints excluded: chain DE residue 345 LEU Chi-restraints excluded: chain DE residue 347 THR Chi-restraints excluded: chain DF residue 151 THR Chi-restraints excluded: chain DF residue 212 THR Chi-restraints excluded: chain DF residue 279 THR Chi-restraints excluded: chain DF residue 389 ILE Chi-restraints excluded: chain DF residue 395 ILE Chi-restraints excluded: chain DG residue 18 ASP Chi-restraints excluded: chain DG residue 48 VAL Chi-restraints excluded: chain DG residue 63 ASP Chi-restraints excluded: chain DG residue 85 LEU Chi-restraints excluded: chain DG residue 154 MET Chi-restraints excluded: chain DG residue 229 THR Chi-restraints excluded: chain DG residue 279 THR Chi-restraints excluded: chain DG residue 300 VAL Chi-restraints excluded: chain DG residue 322 ASN Chi-restraints excluded: chain DH residue 17 LEU Chi-restraints excluded: chain DH residue 143 LEU Chi-restraints excluded: chain DH residue 161 THR Chi-restraints excluded: chain DH residue 168 THR Chi-restraints excluded: chain DH residue 250 THR Chi-restraints excluded: chain DH residue 315 ILE Chi-restraints excluded: chain DH residue 375 MET Chi-restraints excluded: chain DI residue 41 ASP Chi-restraints excluded: chain DI residue 111 MET Chi-restraints excluded: chain DI residue 185 THR Chi-restraints excluded: chain DI residue 300 VAL Chi-restraints excluded: chain DI residue 342 VAL Chi-restraints excluded: chain DI residue 391 THR Chi-restraints excluded: chain DI residue 402 LEU Chi-restraints excluded: chain DJ residue 48 VAL Chi-restraints excluded: chain DJ residue 54 VAL Chi-restraints excluded: chain DJ residue 144 MET Chi-restraints excluded: chain DJ residue 210 VAL Chi-restraints excluded: chain DJ residue 262 SER Chi-restraints excluded: chain DJ residue 300 VAL Chi-restraints excluded: chain DJ residue 331 ASP Chi-restraints excluded: chain DJ residue 389 ILE Chi-restraints excluded: chain DJ residue 395 ILE Chi-restraints excluded: chain DJ residue 396 LEU Chi-restraints excluded: chain DK residue 194 HIS Chi-restraints excluded: chain DK residue 310 GLN Chi-restraints excluded: chain DK residue 315 ILE Chi-restraints excluded: chain DK residue 375 MET Chi-restraints excluded: chain DK residue 389 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1169 random chunks: chunk 380 optimal weight: 1.9990 chunk 1017 optimal weight: 5.9990 chunk 223 optimal weight: 4.9990 chunk 663 optimal weight: 4.9990 chunk 278 optimal weight: 2.9990 chunk 1131 optimal weight: 9.9990 chunk 938 optimal weight: 0.7980 chunk 523 optimal weight: 0.5980 chunk 94 optimal weight: 0.4980 chunk 374 optimal weight: 0.0670 chunk 593 optimal weight: 0.0980 overall best weight: 0.4118 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 255 GLN E 137 GLN F 235 GLN H 90 ASN H 259 GLN ** J 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 169 GLN M 259 GLN Q 121 GLN ** Q 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 32 ASN b 14 GLN ** b 230 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 28 ASN V 28 ASN X 55 GLN X 252 GLN DA 133 ASN DA 381 ASN ** DB 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DD 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DD 293 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DE 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DE 268 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DG 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DG 322 ASN ** DH 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DJ 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8167 moved from start: 0.2419 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.040 88867 Z= 0.140 Angle : 0.493 12.623 120940 Z= 0.254 Chirality : 0.040 0.198 14275 Planarity : 0.003 0.045 16247 Dihedral : 4.203 58.973 12474 Min Nonbonded Distance : 2.107 Molprobity Statistics. All-atom Clashscore : 9.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.77 % Favored : 96.23 % Rotamer: Outliers : 4.01 % Allowed : 16.56 % Favored : 79.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.63 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.84 (0.08), residues: 11724 helix: 3.94 (0.10), residues: 2437 sheet: -0.28 (0.10), residues: 2918 loop : -0.36 (0.08), residues: 6369 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 6 HIS 0.003 0.000 HIS L 81 PHE 0.017 0.001 PHEDK 32 TYR 0.020 0.001 TYRDG 178 ARG 0.019 0.000 ARGDF 106 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23448 Ramachandran restraints generated. 11724 Oldfield, 0 Emsley, 11724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23448 Ramachandran restraints generated. 11724 Oldfield, 0 Emsley, 11724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2343 residues out of total 9580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 384 poor density : 1959 time to evaluate : 7.623 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: A 192 TYR cc_start: 0.9078 (m-80) cc_final: 0.8861 (m-80) REVERT: A 218 TYR cc_start: 0.8470 (m-10) cc_final: 0.8179 (m-10) REVERT: B 93 LYS cc_start: 0.9039 (mmmm) cc_final: 0.8562 (mmmm) REVERT: B 94 ASP cc_start: 0.7626 (m-30) cc_final: 0.7180 (m-30) REVERT: B 140 ILE cc_start: 0.8397 (mm) cc_final: 0.8021 (mm) REVERT: B 218 TYR cc_start: 0.8535 (m-80) cc_final: 0.8177 (m-80) REVERT: B 255 GLN cc_start: 0.8500 (tm130) cc_final: 0.7874 (tp40) REVERT: B 259 GLN cc_start: 0.8590 (mm-40) cc_final: 0.8322 (mm-40) REVERT: C 137 GLN cc_start: 0.6071 (mm-40) cc_final: 0.5858 (mm110) REVERT: D 38 ARG cc_start: 0.8255 (ttp-170) cc_final: 0.7789 (ttp-170) REVERT: D 50 ARG cc_start: 0.8760 (mtp180) cc_final: 0.8447 (mtp85) REVERT: E 9 LYS cc_start: 0.8993 (mtpt) cc_final: 0.8648 (mtpt) REVERT: E 26 LEU cc_start: 0.9419 (OUTLIER) cc_final: 0.8894 (tt) REVERT: E 123 ASP cc_start: 0.7983 (p0) cc_final: 0.7696 (p0) REVERT: F 64 SER cc_start: 0.8819 (t) cc_final: 0.8552 (p) REVERT: F 180 ASN cc_start: 0.7855 (t0) cc_final: 0.7549 (t0) REVERT: F 255 GLN cc_start: 0.8971 (tm-30) cc_final: 0.8380 (tm-30) REVERT: F 256 LYS cc_start: 0.8984 (tppt) cc_final: 0.8757 (tppt) REVERT: G 2 ILE cc_start: 0.7619 (mm) cc_final: 0.7367 (mm) REVERT: G 75 VAL cc_start: 0.8622 (OUTLIER) cc_final: 0.8337 (m) REVERT: H 9 LYS cc_start: 0.8651 (ttpp) cc_final: 0.8373 (tttp) REVERT: H 218 TYR cc_start: 0.8818 (m-80) cc_final: 0.8444 (m-80) REVERT: H 245 LYS cc_start: 0.8675 (mmmt) cc_final: 0.8359 (mmmm) REVERT: H 255 GLN cc_start: 0.8778 (tt0) cc_final: 0.8422 (tm-30) REVERT: I 38 ARG cc_start: 0.8182 (ptm-80) cc_final: 0.7892 (ttp-110) REVERT: I 109 ASP cc_start: 0.7667 (p0) cc_final: 0.7266 (p0) REVERT: I 181 ASP cc_start: 0.8353 (p0) cc_final: 0.8097 (p0) REVERT: I 228 GLU cc_start: 0.6945 (pt0) cc_final: 0.6709 (pt0) REVERT: I 232 ASN cc_start: 0.8537 (m-40) cc_final: 0.8094 (m-40) REVERT: I 248 SER cc_start: 0.9337 (t) cc_final: 0.9055 (p) REVERT: J 123 ASP cc_start: 0.8190 (p0) cc_final: 0.7760 (p0) REVERT: J 203 GLU cc_start: 0.7449 (mm-30) cc_final: 0.7165 (mm-30) REVERT: K 9 LYS cc_start: 0.8634 (ttmt) cc_final: 0.8324 (ttpp) REVERT: K 202 ASN cc_start: 0.8757 (OUTLIER) cc_final: 0.8295 (p0) REVERT: K 241 GLU cc_start: 0.7136 (tt0) cc_final: 0.6871 (tt0) REVERT: K 255 GLN cc_start: 0.8997 (tm-30) cc_final: 0.8509 (tm-30) REVERT: L 93 LYS cc_start: 0.9107 (mtmm) cc_final: 0.8878 (mtmm) REVERT: L 160 THR cc_start: 0.8975 (OUTLIER) cc_final: 0.8607 (p) REVERT: L 255 GLN cc_start: 0.9007 (tm-30) cc_final: 0.8238 (tm-30) REVERT: M 169 GLN cc_start: 0.7658 (tm130) cc_final: 0.7435 (tm-30) REVERT: M 252 GLN cc_start: 0.9074 (mt0) cc_final: 0.8808 (mt0) REVERT: N 42 GLU cc_start: 0.8138 (pp20) cc_final: 0.7854 (pp20) REVERT: N 218 TYR cc_start: 0.8807 (m-80) cc_final: 0.8290 (m-80) REVERT: N 252 GLN cc_start: 0.9086 (mm110) cc_final: 0.8780 (mm110) REVERT: P 16 GLN cc_start: 0.8405 (tp40) cc_final: 0.8101 (tp40) REVERT: P 93 LYS cc_start: 0.9066 (mtmt) cc_final: 0.8810 (mtmm) REVERT: P 109 ASP cc_start: 0.8242 (OUTLIER) cc_final: 0.7986 (p0) REVERT: P 235 GLN cc_start: 0.7953 (tm-30) cc_final: 0.7549 (tm-30) REVERT: P 256 LYS cc_start: 0.9223 (tppt) cc_final: 0.8905 (tppt) REVERT: Q 160 THR cc_start: 0.9187 (m) cc_final: 0.8791 (p) REVERT: Q 256 LYS cc_start: 0.9290 (tppt) cc_final: 0.9065 (tppt) REVERT: R 18 ASN cc_start: 0.8961 (t0) cc_final: 0.8444 (t0) REVERT: R 43 ASP cc_start: 0.7919 (OUTLIER) cc_final: 0.7659 (p0) REVERT: R 106 MET cc_start: 0.8168 (tpp) cc_final: 0.7934 (tpt) REVERT: R 176 THR cc_start: 0.9339 (p) cc_final: 0.9109 (t) REVERT: R 185 GLU cc_start: 0.7786 (tt0) cc_final: 0.7272 (tp30) REVERT: R 228 GLU cc_start: 0.6750 (tm-30) cc_final: 0.6456 (tm-30) REVERT: S 9 LYS cc_start: 0.8285 (ttpp) cc_final: 0.8047 (tttm) REVERT: S 175 LEU cc_start: 0.8318 (OUTLIER) cc_final: 0.7903 (pp) REVERT: T 241 GLU cc_start: 0.8292 (mt-10) cc_final: 0.8042 (mt-10) REVERT: T 256 LYS cc_start: 0.9240 (tppt) cc_final: 0.8789 (tppt) REVERT: T 259 GLN cc_start: 0.7908 (tm130) cc_final: 0.7514 (tm-30) REVERT: U 36 ARG cc_start: 0.7670 (ptt90) cc_final: 0.7445 (ptm160) REVERT: U 228 GLU cc_start: 0.7668 (tt0) cc_final: 0.7399 (tt0) REVERT: a 231 MET cc_start: 0.8520 (OUTLIER) cc_final: 0.7746 (mpp) REVERT: a 247 LEU cc_start: 0.7754 (OUTLIER) cc_final: 0.7361 (tp) REVERT: b 54 ARG cc_start: 0.8498 (mtt90) cc_final: 0.6006 (mmt180) REVERT: b 87 TRP cc_start: 0.8307 (m100) cc_final: 0.7696 (m100) REVERT: b 226 ARG cc_start: 0.8670 (ttp80) cc_final: 0.8421 (ttp80) REVERT: b 230 GLN cc_start: 0.8819 (mm-40) cc_final: 0.8464 (mm110) REVERT: d 65 ASP cc_start: 0.7892 (p0) cc_final: 0.7631 (p0) REVERT: d 134 GLU cc_start: 0.6066 (mp0) cc_final: 0.5811 (mp0) REVERT: e 18 GLN cc_start: 0.8417 (tt0) cc_final: 0.7945 (tt0) REVERT: e 170 GLU cc_start: 0.8054 (pm20) cc_final: 0.6832 (pm20) REVERT: e 215 GLU cc_start: 0.7539 (tm-30) cc_final: 0.6987 (tm-30) REVERT: V 38 ARG cc_start: 0.8027 (ptm160) cc_final: 0.7697 (ptt180) REVERT: V 46 TYR cc_start: 0.8939 (m-80) cc_final: 0.8501 (m-80) REVERT: V 175 LEU cc_start: 0.7874 (OUTLIER) cc_final: 0.7553 (pp) REVERT: V 229 GLU cc_start: 0.7644 (mm-30) cc_final: 0.7425 (mm-30) REVERT: W 18 ASN cc_start: 0.8643 (t0) cc_final: 0.8415 (t0) REVERT: W 173 LEU cc_start: 0.8943 (tp) cc_final: 0.8743 (tt) REVERT: X 123 ASP cc_start: 0.7505 (p0) cc_final: 0.7302 (p0) REVERT: X 137 GLN cc_start: 0.6631 (tp40) cc_final: 0.6224 (mp10) REVERT: DA 93 PHE cc_start: 0.8355 (m-10) cc_final: 0.7610 (m-10) REVERT: DA 114 MET cc_start: 0.8339 (mpp) cc_final: 0.7621 (mpp) REVERT: DA 156 ILE cc_start: 0.4959 (OUTLIER) cc_final: 0.4641 (mt) REVERT: DA 196 MET cc_start: 0.3958 (mmm) cc_final: 0.3201 (mmm) REVERT: DA 250 THR cc_start: 0.5128 (OUTLIER) cc_final: 0.4721 (m) REVERT: DA 371 GLU cc_start: 0.8120 (OUTLIER) cc_final: 0.7524 (mp0) REVERT: DA 393 ASP cc_start: 0.8741 (t70) cc_final: 0.8522 (t0) REVERT: DB 18 ASP cc_start: 0.8054 (m-30) cc_final: 0.7846 (m-30) REVERT: DB 42 MET cc_start: 0.8357 (ptm) cc_final: 0.8116 (ptp) REVERT: DB 57 ILE cc_start: 0.9439 (OUTLIER) cc_final: 0.9105 (mp) REVERT: DB 156 ILE cc_start: 0.6623 (OUTLIER) cc_final: 0.6418 (mm) REVERT: DC 196 MET cc_start: 0.2018 (mmp) cc_final: 0.1773 (mmp) REVERT: DC 267 MET cc_start: 0.7180 (ppp) cc_final: 0.6790 (ppp) REVERT: DC 288 ASP cc_start: 0.6357 (OUTLIER) cc_final: 0.6123 (p0) REVERT: DC 332 ASN cc_start: 0.8838 (OUTLIER) cc_final: 0.8491 (p0) REVERT: DC 375 MET cc_start: 0.8198 (ttp) cc_final: 0.7712 (ttp) REVERT: DD 46 SER cc_start: 0.7132 (t) cc_final: 0.6726 (m) REVERT: DD 108 LEU cc_start: 0.8487 (OUTLIER) cc_final: 0.7966 (mm) REVERT: DD 296 ASN cc_start: 0.8447 (p0) cc_final: 0.7887 (m-40) REVERT: DE 114 MET cc_start: 0.8491 (mmm) cc_final: 0.7919 (mmm) REVERT: DE 187 TYR cc_start: 0.7495 (m-80) cc_final: 0.7170 (m-80) REVERT: DE 213 HIS cc_start: 0.6658 (t-90) cc_final: 0.6141 (t-170) REVERT: DE 324 GLU cc_start: 0.8372 (mp0) cc_final: 0.7984 (mp0) REVERT: DE 401 ASN cc_start: 0.8118 (m-40) cc_final: 0.7788 (m110) REVERT: DF 47 LYS cc_start: 0.7413 (mmmt) cc_final: 0.7131 (mmmm) REVERT: DF 279 THR cc_start: 0.6515 (OUTLIER) cc_final: 0.6296 (m) REVERT: DF 284 TYR cc_start: 0.6916 (p90) cc_final: 0.6465 (p90) REVERT: DG 47 LYS cc_start: 0.8555 (mtpt) cc_final: 0.8073 (mtpt) REVERT: DG 84 ARG cc_start: 0.6287 (ttt-90) cc_final: 0.5787 (ttp80) REVERT: DG 114 MET cc_start: 0.8116 (mmp) cc_final: 0.7509 (mmt) REVERT: DH 48 VAL cc_start: 0.8815 (p) cc_final: 0.8390 (p) REVERT: DH 71 ARG cc_start: 0.5987 (ttp-170) cc_final: 0.5346 (ttt180) REVERT: DH 84 ARG cc_start: 0.7837 (ttt90) cc_final: 0.7579 (ptm-80) REVERT: DH 187 TYR cc_start: 0.5173 (m-80) cc_final: 0.4871 (m-80) REVERT: DH 206 ASN cc_start: 0.3805 (m-40) cc_final: 0.3403 (p0) REVERT: DH 267 MET cc_start: 0.5526 (ppp) cc_final: 0.4902 (tpt) REVERT: DI 96 ARG cc_start: 0.7280 (mtp85) cc_final: 0.6932 (mtp85) REVERT: DI 402 LEU cc_start: 0.7523 (OUTLIER) cc_final: 0.7214 (tt) REVERT: DJ 41 ASP cc_start: 0.7937 (p0) cc_final: 0.7699 (p0) REVERT: DJ 47 LYS cc_start: 0.8682 (mtpp) cc_final: 0.8425 (mmtt) REVERT: DJ 396 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.8986 (tt) REVERT: DK 96 ARG cc_start: 0.6471 (tmm160) cc_final: 0.6167 (tmm160) REVERT: DK 300 VAL cc_start: 0.7391 (OUTLIER) cc_final: 0.6929 (p) REVERT: DK 310 GLN cc_start: 0.3061 (OUTLIER) cc_final: 0.2337 (tp40) REVERT: DK 375 MET cc_start: 0.7521 (OUTLIER) cc_final: 0.7159 (tmm) REVERT: DK 380 ARG cc_start: 0.8487 (mmt180) cc_final: 0.7811 (mmt180) outliers start: 384 outliers final: 295 residues processed: 2196 average time/residue: 0.8145 time to fit residues: 3062.3073 Evaluate side-chains 2191 residues out of total 9580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 319 poor density : 1872 time to evaluate : 7.578 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 13 ASP Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 105 VAL Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain A residue 248 SER Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 85 ASN Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 181 ASP Chi-restraints excluded: chain B residue 190 ASN Chi-restraints excluded: chain B residue 228 GLU Chi-restraints excluded: chain B residue 241 GLU Chi-restraints excluded: chain B residue 251 ASP Chi-restraints excluded: chain B residue 252 GLN Chi-restraints excluded: chain B residue 258 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 97 ILE Chi-restraints excluded: chain C residue 105 VAL Chi-restraints excluded: chain C residue 194 GLU Chi-restraints excluded: chain C residue 205 THR Chi-restraints excluded: chain C residue 225 ASN Chi-restraints excluded: chain D residue 60 THR Chi-restraints excluded: chain D residue 97 ILE Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain D residue 157 VAL Chi-restraints excluded: chain D residue 185 GLU Chi-restraints excluded: chain D residue 194 GLU Chi-restraints excluded: chain D residue 233 MET Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain E residue 119 SER Chi-restraints excluded: chain E residue 150 THR Chi-restraints excluded: chain E residue 157 VAL Chi-restraints excluded: chain E residue 245 LYS Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 157 VAL Chi-restraints excluded: chain F residue 228 GLU Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 106 MET Chi-restraints excluded: chain G residue 157 VAL Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain G residue 253 MET Chi-restraints excluded: chain H residue 22 ILE Chi-restraints excluded: chain H residue 42 GLU Chi-restraints excluded: chain H residue 79 ARG Chi-restraints excluded: chain H residue 148 SER Chi-restraints excluded: chain H residue 157 VAL Chi-restraints excluded: chain H residue 175 LEU Chi-restraints excluded: chain H residue 203 GLU Chi-restraints excluded: chain H residue 259 GLN Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 43 ASP Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 168 VAL Chi-restraints excluded: chain I residue 174 ASN Chi-restraints excluded: chain I residue 186 SER Chi-restraints excluded: chain I residue 202 ASN Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 93 LYS Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 181 ASP Chi-restraints excluded: chain J residue 194 GLU Chi-restraints excluded: chain J residue 245 LYS Chi-restraints excluded: chain K residue 42 GLU Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain K residue 154 ASP Chi-restraints excluded: chain K residue 156 VAL Chi-restraints excluded: chain K residue 175 LEU Chi-restraints excluded: chain K residue 202 ASN Chi-restraints excluded: chain K residue 228 GLU Chi-restraints excluded: chain L residue 70 THR Chi-restraints excluded: chain L residue 100 GLN Chi-restraints excluded: chain L residue 145 ASN Chi-restraints excluded: chain L residue 160 THR Chi-restraints excluded: chain L residue 168 VAL Chi-restraints excluded: chain M residue 57 SER Chi-restraints excluded: chain M residue 70 THR Chi-restraints excluded: chain M residue 125 ASN Chi-restraints excluded: chain M residue 141 THR Chi-restraints excluded: chain M residue 157 VAL Chi-restraints excluded: chain M residue 181 ASP Chi-restraints excluded: chain M residue 194 GLU Chi-restraints excluded: chain M residue 258 THR Chi-restraints excluded: chain M residue 259 GLN Chi-restraints excluded: chain N residue 2 ILE Chi-restraints excluded: chain N residue 70 THR Chi-restraints excluded: chain N residue 124 GLN Chi-restraints excluded: chain N residue 154 ASP Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 157 VAL Chi-restraints excluded: chain N residue 175 LEU Chi-restraints excluded: chain N residue 202 ASN Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 75 VAL Chi-restraints excluded: chain O residue 107 LEU Chi-restraints excluded: chain O residue 137 GLN Chi-restraints excluded: chain O residue 154 ASP Chi-restraints excluded: chain O residue 156 VAL Chi-restraints excluded: chain O residue 157 VAL Chi-restraints excluded: chain O residue 181 ASP Chi-restraints excluded: chain P residue 3 SER Chi-restraints excluded: chain P residue 48 THR Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 77 THR Chi-restraints excluded: chain P residue 106 MET Chi-restraints excluded: chain P residue 109 ASP Chi-restraints excluded: chain P residue 111 THR Chi-restraints excluded: chain P residue 150 THR Chi-restraints excluded: chain P residue 154 ASP Chi-restraints excluded: chain P residue 159 VAL Chi-restraints excluded: chain P residue 160 THR Chi-restraints excluded: chain P residue 168 VAL Chi-restraints excluded: chain P residue 189 GLU Chi-restraints excluded: chain Q residue 4 SER Chi-restraints excluded: chain Q residue 44 LEU Chi-restraints excluded: chain Q residue 109 ASP Chi-restraints excluded: chain Q residue 149 ILE Chi-restraints excluded: chain Q residue 150 THR Chi-restraints excluded: chain Q residue 157 VAL Chi-restraints excluded: chain Q residue 194 GLU Chi-restraints excluded: chain Q residue 195 THR Chi-restraints excluded: chain Q residue 244 SER Chi-restraints excluded: chain R residue 43 ASP Chi-restraints excluded: chain R residue 66 LEU Chi-restraints excluded: chain R residue 77 THR Chi-restraints excluded: chain R residue 105 VAL Chi-restraints excluded: chain R residue 149 ILE Chi-restraints excluded: chain R residue 156 VAL Chi-restraints excluded: chain R residue 159 VAL Chi-restraints excluded: chain R residue 173 LEU Chi-restraints excluded: chain R residue 194 GLU Chi-restraints excluded: chain R residue 242 ILE Chi-restraints excluded: chain S residue 95 VAL Chi-restraints excluded: chain S residue 109 ASP Chi-restraints excluded: chain S residue 175 LEU Chi-restraints excluded: chain S residue 181 ASP Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 233 MET Chi-restraints excluded: chain S residue 244 SER Chi-restraints excluded: chain T residue 43 ASP Chi-restraints excluded: chain T residue 100 GLN Chi-restraints excluded: chain T residue 141 THR Chi-restraints excluded: chain T residue 156 VAL Chi-restraints excluded: chain T residue 177 THR Chi-restraints excluded: chain T residue 181 ASP Chi-restraints excluded: chain T residue 233 MET Chi-restraints excluded: chain T residue 254 LEU Chi-restraints excluded: chain T residue 255 GLN Chi-restraints excluded: chain U residue 43 ASP Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 121 GLN Chi-restraints excluded: chain U residue 157 VAL Chi-restraints excluded: chain U residue 168 VAL Chi-restraints excluded: chain U residue 181 ASP Chi-restraints excluded: chain U residue 202 ASN Chi-restraints excluded: chain U residue 248 SER Chi-restraints excluded: chain U residue 252 GLN Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 49 LEU Chi-restraints excluded: chain a residue 71 LEU Chi-restraints excluded: chain a residue 163 LEU Chi-restraints excluded: chain a residue 231 MET Chi-restraints excluded: chain a residue 247 LEU Chi-restraints excluded: chain b residue 58 THR Chi-restraints excluded: chain b residue 127 ILE Chi-restraints excluded: chain b residue 182 THR Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 202 MET Chi-restraints excluded: chain b residue 206 LEU Chi-restraints excluded: chain b residue 239 GLU Chi-restraints excluded: chain c residue 7 THR Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 51 LEU Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 192 VAL Chi-restraints excluded: chain d residue 31 THR Chi-restraints excluded: chain d residue 58 THR Chi-restraints excluded: chain d residue 70 GLN Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 170 GLU Chi-restraints excluded: chain d residue 192 VAL Chi-restraints excluded: chain e residue 163 LEU Chi-restraints excluded: chain e residue 182 THR Chi-restraints excluded: chain e residue 188 GLU Chi-restraints excluded: chain e residue 201 ILE Chi-restraints excluded: chain e residue 206 LEU Chi-restraints excluded: chain V residue 32 ASN Chi-restraints excluded: chain V residue 78 GLU Chi-restraints excluded: chain V residue 89 THR Chi-restraints excluded: chain V residue 115 THR Chi-restraints excluded: chain V residue 157 VAL Chi-restraints excluded: chain V residue 168 VAL Chi-restraints excluded: chain V residue 175 LEU Chi-restraints excluded: chain V residue 181 ASP Chi-restraints excluded: chain V residue 233 MET Chi-restraints excluded: chain W residue 48 THR Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain W residue 92 SER Chi-restraints excluded: chain W residue 154 ASP Chi-restraints excluded: chain W residue 244 SER Chi-restraints excluded: chain W residue 254 LEU Chi-restraints excluded: chain W residue 260 LEU Chi-restraints excluded: chain X residue 12 LEU Chi-restraints excluded: chain X residue 66 LEU Chi-restraints excluded: chain X residue 70 THR Chi-restraints excluded: chain X residue 75 VAL Chi-restraints excluded: chain X residue 78 GLU Chi-restraints excluded: chain X residue 92 SER Chi-restraints excluded: chain X residue 156 VAL Chi-restraints excluded: chain X residue 159 VAL Chi-restraints excluded: chain X residue 168 VAL Chi-restraints excluded: chain X residue 185 GLU Chi-restraints excluded: chain X residue 186 SER Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain X residue 258 THR Chi-restraints excluded: chain DA residue 17 LEU Chi-restraints excluded: chain DA residue 36 THR Chi-restraints excluded: chain DA residue 52 VAL Chi-restraints excluded: chain DA residue 89 ASN Chi-restraints excluded: chain DA residue 108 LEU Chi-restraints excluded: chain DA residue 156 ILE Chi-restraints excluded: chain DA residue 250 THR Chi-restraints excluded: chain DA residue 312 LEU Chi-restraints excluded: chain DA residue 322 ASN Chi-restraints excluded: chain DA residue 324 GLU Chi-restraints excluded: chain DA residue 332 ASN Chi-restraints excluded: chain DA residue 367 ASP Chi-restraints excluded: chain DA residue 371 GLU Chi-restraints excluded: chain DA residue 388 THR Chi-restraints excluded: chain DA residue 389 ILE Chi-restraints excluded: chain DA residue 402 LEU Chi-restraints excluded: chain DB residue 26 ASN Chi-restraints excluded: chain DB residue 57 ILE Chi-restraints excluded: chain DB residue 60 ASP Chi-restraints excluded: chain DB residue 65 THR Chi-restraints excluded: chain DB residue 87 ASP Chi-restraints excluded: chain DB residue 156 ILE Chi-restraints excluded: chain DB residue 183 THR Chi-restraints excluded: chain DB residue 228 THR Chi-restraints excluded: chain DB residue 244 VAL Chi-restraints excluded: chain DB residue 261 LEU Chi-restraints excluded: chain DB residue 267 MET Chi-restraints excluded: chain DB residue 279 THR Chi-restraints excluded: chain DB residue 388 THR Chi-restraints excluded: chain DB residue 394 GLN Chi-restraints excluded: chain DC residue 17 LEU Chi-restraints excluded: chain DC residue 42 MET Chi-restraints excluded: chain DC residue 168 THR Chi-restraints excluded: chain DC residue 171 SER Chi-restraints excluded: chain DC residue 172 VAL Chi-restraints excluded: chain DC residue 198 VAL Chi-restraints excluded: chain DC residue 217 ASP Chi-restraints excluded: chain DC residue 288 ASP Chi-restraints excluded: chain DC residue 332 ASN Chi-restraints excluded: chain DD residue 18 ASP Chi-restraints excluded: chain DD residue 52 VAL Chi-restraints excluded: chain DD residue 69 THR Chi-restraints excluded: chain DD residue 108 LEU Chi-restraints excluded: chain DD residue 183 THR Chi-restraints excluded: chain DD residue 201 VAL Chi-restraints excluded: chain DD residue 217 ASP Chi-restraints excluded: chain DD residue 331 ASP Chi-restraints excluded: chain DE residue 2 SER Chi-restraints excluded: chain DE residue 275 ASN Chi-restraints excluded: chain DE residue 295 ASN Chi-restraints excluded: chain DE residue 332 ASN Chi-restraints excluded: chain DE residue 345 LEU Chi-restraints excluded: chain DE residue 347 THR Chi-restraints excluded: chain DF residue 151 THR Chi-restraints excluded: chain DF residue 212 THR Chi-restraints excluded: chain DF residue 279 THR Chi-restraints excluded: chain DF residue 331 ASP Chi-restraints excluded: chain DF residue 389 ILE Chi-restraints excluded: chain DG residue 18 ASP Chi-restraints excluded: chain DG residue 48 VAL Chi-restraints excluded: chain DG residue 63 ASP Chi-restraints excluded: chain DG residue 85 LEU Chi-restraints excluded: chain DG residue 154 MET Chi-restraints excluded: chain DG residue 229 THR Chi-restraints excluded: chain DG residue 279 THR Chi-restraints excluded: chain DG residue 300 VAL Chi-restraints excluded: chain DG residue 342 VAL Chi-restraints excluded: chain DG residue 367 ASP Chi-restraints excluded: chain DH residue 17 LEU Chi-restraints excluded: chain DH residue 52 VAL Chi-restraints excluded: chain DH residue 143 LEU Chi-restraints excluded: chain DH residue 161 THR Chi-restraints excluded: chain DH residue 168 THR Chi-restraints excluded: chain DH residue 250 THR Chi-restraints excluded: chain DH residue 315 ILE Chi-restraints excluded: chain DH residue 375 MET Chi-restraints excluded: chain DI residue 48 VAL Chi-restraints excluded: chain DI residue 111 MET Chi-restraints excluded: chain DI residue 184 VAL Chi-restraints excluded: chain DI residue 185 THR Chi-restraints excluded: chain DI residue 300 VAL Chi-restraints excluded: chain DI residue 342 VAL Chi-restraints excluded: chain DI residue 361 LEU Chi-restraints excluded: chain DI residue 391 THR Chi-restraints excluded: chain DI residue 402 LEU Chi-restraints excluded: chain DJ residue 48 VAL Chi-restraints excluded: chain DJ residue 54 VAL Chi-restraints excluded: chain DJ residue 210 VAL Chi-restraints excluded: chain DJ residue 262 SER Chi-restraints excluded: chain DJ residue 300 VAL Chi-restraints excluded: chain DJ residue 331 ASP Chi-restraints excluded: chain DJ residue 389 ILE Chi-restraints excluded: chain DJ residue 395 ILE Chi-restraints excluded: chain DJ residue 396 LEU Chi-restraints excluded: chain DK residue 17 LEU Chi-restraints excluded: chain DK residue 194 HIS Chi-restraints excluded: chain DK residue 300 VAL Chi-restraints excluded: chain DK residue 310 GLN Chi-restraints excluded: chain DK residue 375 MET Chi-restraints excluded: chain DK residue 389 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1169 random chunks: chunk 1090 optimal weight: 0.9990 chunk 127 optimal weight: 1.9990 chunk 644 optimal weight: 7.9990 chunk 825 optimal weight: 20.0000 chunk 639 optimal weight: 3.9990 chunk 952 optimal weight: 7.9990 chunk 631 optimal weight: 7.9990 chunk 1126 optimal weight: 1.9990 chunk 705 optimal weight: 1.9990 chunk 686 optimal weight: 3.9990 chunk 520 optimal weight: 0.0470 overall best weight: 1.4086 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 85 ASN ** A 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 59 GLN D 67 GLN D 90 ASN ** D 180 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 259 GLN E 137 GLN F 235 GLN ** G 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 90 ASN H 259 GLN ** J 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 51 GLN O 137 GLN Q 121 GLN Q 259 GLN T 32 ASN ** b 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 230 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 28 ASN d 230 GLN e 28 ASN e 70 GLN ** DA 268 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 381 ASN DB 79 GLN ** DB 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DD 293 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DE 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DE 268 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DG 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DG 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 338 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DJ 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8214 moved from start: 0.2450 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 88867 Z= 0.242 Angle : 0.529 14.561 120940 Z= 0.274 Chirality : 0.041 0.196 14275 Planarity : 0.003 0.066 16247 Dihedral : 4.380 58.727 12474 Min Nonbonded Distance : 2.025 Molprobity Statistics. All-atom Clashscore : 10.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.45 % Favored : 95.55 % Rotamer: Outliers : 4.04 % Allowed : 17.11 % Favored : 78.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.63 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.74 (0.08), residues: 11724 helix: 3.81 (0.10), residues: 2435 sheet: -0.37 (0.09), residues: 2952 loop : -0.39 (0.08), residues: 6337 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP O 6 HIS 0.002 0.001 HIS d 118 PHE 0.021 0.001 PHEDK 32 TYR 0.016 0.001 TYRDK 304 ARG 0.008 0.001 ARGDA 71 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23448 Ramachandran restraints generated. 11724 Oldfield, 0 Emsley, 11724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23448 Ramachandran restraints generated. 11724 Oldfield, 0 Emsley, 11724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2268 residues out of total 9580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 387 poor density : 1881 time to evaluate : 7.793 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 192 TYR cc_start: 0.9124 (m-80) cc_final: 0.8913 (m-80) REVERT: A 218 TYR cc_start: 0.8532 (m-10) cc_final: 0.8269 (m-10) REVERT: B 79 ARG cc_start: 0.8472 (mtp180) cc_final: 0.8251 (mtp180) REVERT: B 93 LYS cc_start: 0.9052 (mmmm) cc_final: 0.8599 (mmmm) REVERT: B 94 ASP cc_start: 0.7629 (m-30) cc_final: 0.7056 (m-30) REVERT: B 140 ILE cc_start: 0.8377 (mm) cc_final: 0.7994 (mm) REVERT: C 137 GLN cc_start: 0.6233 (mm-40) cc_final: 0.5926 (mm110) REVERT: C 251 ASP cc_start: 0.8857 (t0) cc_final: 0.8657 (t0) REVERT: D 38 ARG cc_start: 0.8185 (ttp-170) cc_final: 0.7702 (ttp-170) REVERT: D 50 ARG cc_start: 0.8803 (mtp180) cc_final: 0.8495 (mtp85) REVERT: D 245 LYS cc_start: 0.8817 (tppp) cc_final: 0.8602 (ttmm) REVERT: D 259 GLN cc_start: 0.8482 (OUTLIER) cc_final: 0.8255 (tp-100) REVERT: E 9 LYS cc_start: 0.9033 (mtpt) cc_final: 0.8694 (mtpt) REVERT: E 26 LEU cc_start: 0.9418 (OUTLIER) cc_final: 0.8910 (tt) REVERT: E 123 ASP cc_start: 0.7989 (p0) cc_final: 0.7726 (p0) REVERT: F 64 SER cc_start: 0.8849 (t) cc_final: 0.8557 (p) REVERT: F 114 TYR cc_start: 0.8688 (m-80) cc_final: 0.8414 (m-80) REVERT: F 174 ASN cc_start: 0.8633 (OUTLIER) cc_final: 0.8328 (m-40) REVERT: F 180 ASN cc_start: 0.8161 (t0) cc_final: 0.7728 (t0) REVERT: F 255 GLN cc_start: 0.8985 (tm-30) cc_final: 0.8569 (tm-30) REVERT: F 256 LYS cc_start: 0.9083 (tppt) cc_final: 0.8837 (tppt) REVERT: G 2 ILE cc_start: 0.7912 (mm) cc_final: 0.7689 (mm) REVERT: G 75 VAL cc_start: 0.8651 (OUTLIER) cc_final: 0.8372 (m) REVERT: G 240 TYR cc_start: 0.9122 (t80) cc_final: 0.8907 (t80) REVERT: H 9 LYS cc_start: 0.8822 (ttpp) cc_final: 0.8585 (tttp) REVERT: H 218 TYR cc_start: 0.8850 (m-80) cc_final: 0.8485 (m-80) REVERT: H 245 LYS cc_start: 0.8699 (mmmt) cc_final: 0.8397 (mmmm) REVERT: H 255 GLN cc_start: 0.8797 (tt0) cc_final: 0.8425 (tm-30) REVERT: I 38 ARG cc_start: 0.8168 (ptm-80) cc_final: 0.7891 (ttp-110) REVERT: I 109 ASP cc_start: 0.7676 (p0) cc_final: 0.7281 (p0) REVERT: I 228 GLU cc_start: 0.7025 (pt0) cc_final: 0.6745 (pt0) REVERT: I 232 ASN cc_start: 0.8558 (m-40) cc_final: 0.8150 (m110) REVERT: I 248 SER cc_start: 0.9377 (t) cc_final: 0.9073 (p) REVERT: J 123 ASP cc_start: 0.8312 (p0) cc_final: 0.7883 (p0) REVERT: J 203 GLU cc_start: 0.7485 (mm-30) cc_final: 0.7225 (mm-30) REVERT: K 9 LYS cc_start: 0.8733 (ttmt) cc_final: 0.8421 (ttpp) REVERT: K 114 TYR cc_start: 0.8843 (m-80) cc_final: 0.8421 (m-80) REVERT: K 241 GLU cc_start: 0.7093 (tt0) cc_final: 0.6831 (tt0) REVERT: K 255 GLN cc_start: 0.8959 (tm-30) cc_final: 0.8423 (tm-30) REVERT: L 93 LYS cc_start: 0.9150 (mtmm) cc_final: 0.8894 (mtmm) REVERT: L 160 THR cc_start: 0.9006 (OUTLIER) cc_final: 0.8595 (p) REVERT: L 185 GLU cc_start: 0.7753 (OUTLIER) cc_final: 0.7120 (tp30) REVERT: M 169 GLN cc_start: 0.7673 (tm130) cc_final: 0.7454 (tm-30) REVERT: M 218 TYR cc_start: 0.8732 (m-80) cc_final: 0.8339 (m-80) REVERT: N 42 GLU cc_start: 0.8170 (pp20) cc_final: 0.7915 (pp20) REVERT: O 80 LEU cc_start: 0.8584 (mt) cc_final: 0.8319 (mp) REVERT: P 16 GLN cc_start: 0.8426 (tp40) cc_final: 0.8145 (tp40) REVERT: P 93 LYS cc_start: 0.9096 (mtmt) cc_final: 0.8820 (mtmm) REVERT: P 109 ASP cc_start: 0.8257 (OUTLIER) cc_final: 0.8005 (p0) REVERT: P 235 GLN cc_start: 0.8071 (tm-30) cc_final: 0.7670 (tm-30) REVERT: R 18 ASN cc_start: 0.9040 (t0) cc_final: 0.8779 (t0) REVERT: R 43 ASP cc_start: 0.7964 (OUTLIER) cc_final: 0.7671 (p0) REVERT: R 185 GLU cc_start: 0.7785 (tt0) cc_final: 0.7280 (tp30) REVERT: S 9 LYS cc_start: 0.8385 (ttpp) cc_final: 0.8166 (tttm) REVERT: S 175 LEU cc_start: 0.8454 (OUTLIER) cc_final: 0.8050 (pp) REVERT: T 94 ASP cc_start: 0.8384 (m-30) cc_final: 0.8183 (m-30) REVERT: T 241 GLU cc_start: 0.8363 (mt-10) cc_final: 0.8125 (mt-10) REVERT: T 256 LYS cc_start: 0.9217 (tppt) cc_final: 0.8820 (tppt) REVERT: T 259 GLN cc_start: 0.7926 (tm130) cc_final: 0.7516 (tm-30) REVERT: U 36 ARG cc_start: 0.7756 (ptt90) cc_final: 0.7456 (ptm160) REVERT: a 231 MET cc_start: 0.8534 (OUTLIER) cc_final: 0.7849 (mpp) REVERT: a 247 LEU cc_start: 0.7812 (OUTLIER) cc_final: 0.7567 (tp) REVERT: b 54 ARG cc_start: 0.8486 (mtt90) cc_final: 0.6134 (mmt180) REVERT: b 87 TRP cc_start: 0.8298 (m100) cc_final: 0.7514 (m100) REVERT: b 226 ARG cc_start: 0.8697 (ttp80) cc_final: 0.8453 (ttp80) REVERT: b 230 GLN cc_start: 0.8741 (mm-40) cc_final: 0.8345 (mm110) REVERT: d 65 ASP cc_start: 0.7939 (p0) cc_final: 0.7520 (p0) REVERT: d 134 GLU cc_start: 0.6172 (mp0) cc_final: 0.5938 (mp0) REVERT: e 18 GLN cc_start: 0.8419 (tt0) cc_final: 0.7930 (tt0) REVERT: e 170 GLU cc_start: 0.7908 (pm20) cc_final: 0.7479 (pm20) REVERT: e 215 GLU cc_start: 0.7735 (tm-30) cc_final: 0.7197 (tm-30) REVERT: V 38 ARG cc_start: 0.8085 (ptm160) cc_final: 0.7779 (ptt180) REVERT: V 46 TYR cc_start: 0.9013 (m-80) cc_final: 0.8599 (m-80) REVERT: V 175 LEU cc_start: 0.8035 (OUTLIER) cc_final: 0.7598 (pp) REVERT: V 229 GLU cc_start: 0.7867 (mm-30) cc_final: 0.7595 (mm-30) REVERT: W 18 ASN cc_start: 0.8744 (t0) cc_final: 0.8528 (t0) REVERT: W 252 GLN cc_start: 0.8528 (tm-30) cc_final: 0.8296 (tm-30) REVERT: W 256 LYS cc_start: 0.9054 (tptm) cc_final: 0.8730 (tptm) REVERT: X 123 ASP cc_start: 0.7602 (p0) cc_final: 0.7371 (p0) REVERT: X 137 GLN cc_start: 0.6886 (tp40) cc_final: 0.6337 (mp10) REVERT: DA 93 PHE cc_start: 0.8381 (m-10) cc_final: 0.7606 (m-10) REVERT: DA 114 MET cc_start: 0.8472 (mpp) cc_final: 0.7773 (mpp) REVERT: DA 156 ILE cc_start: 0.5542 (OUTLIER) cc_final: 0.5273 (mt) REVERT: DA 196 MET cc_start: 0.3882 (mmm) cc_final: 0.3150 (mmm) REVERT: DA 250 THR cc_start: 0.5155 (OUTLIER) cc_final: 0.4740 (m) REVERT: DA 371 GLU cc_start: 0.8205 (OUTLIER) cc_final: 0.7536 (mp0) REVERT: DA 393 ASP cc_start: 0.8845 (t70) cc_final: 0.8612 (t0) REVERT: DB 18 ASP cc_start: 0.8093 (m-30) cc_final: 0.7818 (m-30) REVERT: DB 42 MET cc_start: 0.8355 (ptm) cc_final: 0.8080 (ptp) REVERT: DB 57 ILE cc_start: 0.9441 (OUTLIER) cc_final: 0.9160 (mp) REVERT: DB 156 ILE cc_start: 0.6655 (OUTLIER) cc_final: 0.6451 (mm) REVERT: DC 196 MET cc_start: 0.2013 (mmp) cc_final: 0.1790 (mmp) REVERT: DC 267 MET cc_start: 0.7342 (ppp) cc_final: 0.6778 (ppp) REVERT: DC 332 ASN cc_start: 0.8901 (OUTLIER) cc_final: 0.8594 (p0) REVERT: DC 375 MET cc_start: 0.8308 (ttp) cc_final: 0.7854 (ttp) REVERT: DC 382 TYR cc_start: 0.9241 (t80) cc_final: 0.8943 (t80) REVERT: DD 46 SER cc_start: 0.7239 (t) cc_final: 0.6746 (m) REVERT: DD 108 LEU cc_start: 0.8487 (OUTLIER) cc_final: 0.8017 (mm) REVERT: DE 57 ILE cc_start: 0.9115 (OUTLIER) cc_final: 0.8859 (pt) REVERT: DE 114 MET cc_start: 0.8513 (mmm) cc_final: 0.7934 (mmm) REVERT: DE 213 HIS cc_start: 0.6795 (t-90) cc_final: 0.6231 (t-170) REVERT: DE 324 GLU cc_start: 0.8446 (mp0) cc_final: 0.8085 (mp0) REVERT: DE 401 ASN cc_start: 0.8379 (m-40) cc_final: 0.8094 (m110) REVERT: DF 47 LYS cc_start: 0.7498 (mmmt) cc_final: 0.7208 (mmmm) REVERT: DF 279 THR cc_start: 0.6525 (OUTLIER) cc_final: 0.6316 (m) REVERT: DF 284 TYR cc_start: 0.7087 (p90) cc_final: 0.6708 (p90) REVERT: DG 47 LYS cc_start: 0.8585 (mtpt) cc_final: 0.8176 (mtpt) REVERT: DG 84 ARG cc_start: 0.6350 (ttt-90) cc_final: 0.5834 (ttp80) REVERT: DG 114 MET cc_start: 0.8032 (mmp) cc_final: 0.7388 (mmt) REVERT: DG 267 MET cc_start: 0.4475 (ptp) cc_final: 0.4245 (ppp) REVERT: DH 71 ARG cc_start: 0.5950 (ttp-170) cc_final: 0.5246 (ttt180) REVERT: DH 187 TYR cc_start: 0.5195 (m-80) cc_final: 0.4907 (m-80) REVERT: DH 206 ASN cc_start: 0.3809 (m-40) cc_final: 0.3358 (p0) REVERT: DH 267 MET cc_start: 0.5586 (ppp) cc_final: 0.4961 (tpt) REVERT: DI 96 ARG cc_start: 0.7413 (mtp85) cc_final: 0.7093 (mtp85) REVERT: DI 402 LEU cc_start: 0.7608 (OUTLIER) cc_final: 0.7300 (tt) REVERT: DJ 41 ASP cc_start: 0.7821 (p0) cc_final: 0.7587 (p0) REVERT: DJ 47 LYS cc_start: 0.8663 (mtpp) cc_final: 0.7945 (mmtt) REVERT: DJ 396 LEU cc_start: 0.9282 (OUTLIER) cc_final: 0.9067 (tt) REVERT: DK 10 LEU cc_start: 0.8764 (OUTLIER) cc_final: 0.8374 (mm) REVERT: DK 33 LYS cc_start: 0.7167 (tptt) cc_final: 0.6876 (tptm) REVERT: DK 96 ARG cc_start: 0.6681 (tmm160) cc_final: 0.6057 (tmm160) REVERT: DK 300 VAL cc_start: 0.7377 (OUTLIER) cc_final: 0.6908 (p) REVERT: DK 310 GLN cc_start: 0.3052 (OUTLIER) cc_final: 0.2287 (tp40) REVERT: DK 375 MET cc_start: 0.7633 (OUTLIER) cc_final: 0.7173 (tmm) REVERT: DK 380 ARG cc_start: 0.8516 (mmt180) cc_final: 0.7857 (mmt180) outliers start: 387 outliers final: 316 residues processed: 2119 average time/residue: 0.8165 time to fit residues: 2946.1660 Evaluate side-chains 2172 residues out of total 9580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 343 poor density : 1829 time to evaluate : 7.497 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 13 ASP Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 105 VAL Chi-restraints excluded: chain A residue 115 THR Chi-restraints excluded: chain A residue 176 THR Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain A residue 233 MET Chi-restraints excluded: chain A residue 248 SER Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 85 ASN Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 181 ASP Chi-restraints excluded: chain B residue 190 ASN Chi-restraints excluded: chain B residue 228 GLU Chi-restraints excluded: chain B residue 241 GLU Chi-restraints excluded: chain B residue 251 ASP Chi-restraints excluded: chain B residue 258 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 97 ILE Chi-restraints excluded: chain C residue 105 VAL Chi-restraints excluded: chain C residue 194 GLU Chi-restraints excluded: chain C residue 205 THR Chi-restraints excluded: chain C residue 244 SER Chi-restraints excluded: chain D residue 60 THR Chi-restraints excluded: chain D residue 97 ILE Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain D residue 157 VAL Chi-restraints excluded: chain D residue 185 GLU Chi-restraints excluded: chain D residue 233 MET Chi-restraints excluded: chain D residue 259 GLN Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain E residue 119 SER Chi-restraints excluded: chain E residue 150 THR Chi-restraints excluded: chain E residue 157 VAL Chi-restraints excluded: chain E residue 245 LYS Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 157 VAL Chi-restraints excluded: chain F residue 174 ASN Chi-restraints excluded: chain F residue 177 THR Chi-restraints excluded: chain F residue 228 GLU Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 157 VAL Chi-restraints excluded: chain G residue 253 MET Chi-restraints excluded: chain H residue 5 LEU Chi-restraints excluded: chain H residue 22 ILE Chi-restraints excluded: chain H residue 42 GLU Chi-restraints excluded: chain H residue 148 SER Chi-restraints excluded: chain H residue 154 ASP Chi-restraints excluded: chain H residue 157 VAL Chi-restraints excluded: chain H residue 175 LEU Chi-restraints excluded: chain H residue 203 GLU Chi-restraints excluded: chain H residue 259 GLN Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 43 ASP Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 168 VAL Chi-restraints excluded: chain I residue 174 ASN Chi-restraints excluded: chain I residue 186 SER Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 93 LYS Chi-restraints excluded: chain J residue 115 THR Chi-restraints excluded: chain J residue 150 THR Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 181 ASP Chi-restraints excluded: chain J residue 194 GLU Chi-restraints excluded: chain K residue 42 GLU Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain K residue 154 ASP Chi-restraints excluded: chain K residue 156 VAL Chi-restraints excluded: chain K residue 175 LEU Chi-restraints excluded: chain K residue 228 GLU Chi-restraints excluded: chain L residue 70 THR Chi-restraints excluded: chain L residue 100 GLN Chi-restraints excluded: chain L residue 145 ASN Chi-restraints excluded: chain L residue 160 THR Chi-restraints excluded: chain L residue 168 VAL Chi-restraints excluded: chain L residue 185 GLU Chi-restraints excluded: chain M residue 57 SER Chi-restraints excluded: chain M residue 125 ASN Chi-restraints excluded: chain M residue 141 THR Chi-restraints excluded: chain M residue 157 VAL Chi-restraints excluded: chain M residue 181 ASP Chi-restraints excluded: chain M residue 194 GLU Chi-restraints excluded: chain M residue 258 THR Chi-restraints excluded: chain N residue 2 ILE Chi-restraints excluded: chain N residue 70 THR Chi-restraints excluded: chain N residue 124 GLN Chi-restraints excluded: chain N residue 154 ASP Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 157 VAL Chi-restraints excluded: chain N residue 175 LEU Chi-restraints excluded: chain N residue 202 ASN Chi-restraints excluded: chain N residue 260 LEU Chi-restraints excluded: chain O residue 43 ASP Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 75 VAL Chi-restraints excluded: chain O residue 107 LEU Chi-restraints excluded: chain O residue 137 GLN Chi-restraints excluded: chain O residue 154 ASP Chi-restraints excluded: chain O residue 156 VAL Chi-restraints excluded: chain O residue 157 VAL Chi-restraints excluded: chain P residue 3 SER Chi-restraints excluded: chain P residue 48 THR Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 77 THR Chi-restraints excluded: chain P residue 106 MET Chi-restraints excluded: chain P residue 109 ASP Chi-restraints excluded: chain P residue 111 THR Chi-restraints excluded: chain P residue 150 THR Chi-restraints excluded: chain P residue 154 ASP Chi-restraints excluded: chain P residue 159 VAL Chi-restraints excluded: chain P residue 160 THR Chi-restraints excluded: chain P residue 168 VAL Chi-restraints excluded: chain P residue 189 GLU Chi-restraints excluded: chain Q residue 109 ASP Chi-restraints excluded: chain Q residue 149 ILE Chi-restraints excluded: chain Q residue 150 THR Chi-restraints excluded: chain Q residue 157 VAL Chi-restraints excluded: chain Q residue 194 GLU Chi-restraints excluded: chain Q residue 195 THR Chi-restraints excluded: chain Q residue 244 SER Chi-restraints excluded: chain R residue 43 ASP Chi-restraints excluded: chain R residue 66 LEU Chi-restraints excluded: chain R residue 77 THR Chi-restraints excluded: chain R residue 105 VAL Chi-restraints excluded: chain R residue 149 ILE Chi-restraints excluded: chain R residue 156 VAL Chi-restraints excluded: chain R residue 159 VAL Chi-restraints excluded: chain R residue 173 LEU Chi-restraints excluded: chain R residue 194 GLU Chi-restraints excluded: chain R residue 242 ILE Chi-restraints excluded: chain S residue 95 VAL Chi-restraints excluded: chain S residue 97 ILE Chi-restraints excluded: chain S residue 109 ASP Chi-restraints excluded: chain S residue 150 THR Chi-restraints excluded: chain S residue 169 GLN Chi-restraints excluded: chain S residue 175 LEU Chi-restraints excluded: chain S residue 181 ASP Chi-restraints excluded: chain S residue 194 GLU Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 233 MET Chi-restraints excluded: chain S residue 244 SER Chi-restraints excluded: chain T residue 43 ASP Chi-restraints excluded: chain T residue 100 GLN Chi-restraints excluded: chain T residue 141 THR Chi-restraints excluded: chain T residue 156 VAL Chi-restraints excluded: chain T residue 177 THR Chi-restraints excluded: chain T residue 181 ASP Chi-restraints excluded: chain T residue 205 THR Chi-restraints excluded: chain T residue 233 MET Chi-restraints excluded: chain T residue 254 LEU Chi-restraints excluded: chain U residue 43 ASP Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 157 VAL Chi-restraints excluded: chain U residue 168 VAL Chi-restraints excluded: chain U residue 181 ASP Chi-restraints excluded: chain U residue 209 ASN Chi-restraints excluded: chain U residue 248 SER Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 49 LEU Chi-restraints excluded: chain a residue 105 ILE Chi-restraints excluded: chain a residue 163 LEU Chi-restraints excluded: chain a residue 231 MET Chi-restraints excluded: chain a residue 233 VAL Chi-restraints excluded: chain a residue 234 ILE Chi-restraints excluded: chain a residue 247 LEU Chi-restraints excluded: chain b residue 9 MET Chi-restraints excluded: chain b residue 58 THR Chi-restraints excluded: chain b residue 127 ILE Chi-restraints excluded: chain b residue 182 THR Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 202 MET Chi-restraints excluded: chain b residue 206 LEU Chi-restraints excluded: chain b residue 239 GLU Chi-restraints excluded: chain c residue 7 THR Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 51 LEU Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 100 THR Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain c residue 192 VAL Chi-restraints excluded: chain d residue 31 THR Chi-restraints excluded: chain d residue 58 THR Chi-restraints excluded: chain d residue 70 GLN Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 115 ILE Chi-restraints excluded: chain d residue 143 ILE Chi-restraints excluded: chain d residue 170 GLU Chi-restraints excluded: chain d residue 192 VAL Chi-restraints excluded: chain e residue 155 VAL Chi-restraints excluded: chain e residue 163 LEU Chi-restraints excluded: chain e residue 182 THR Chi-restraints excluded: chain e residue 201 ILE Chi-restraints excluded: chain e residue 206 LEU Chi-restraints excluded: chain V residue 32 ASN Chi-restraints excluded: chain V residue 78 GLU Chi-restraints excluded: chain V residue 89 THR Chi-restraints excluded: chain V residue 115 THR Chi-restraints excluded: chain V residue 157 VAL Chi-restraints excluded: chain V residue 168 VAL Chi-restraints excluded: chain V residue 175 LEU Chi-restraints excluded: chain V residue 181 ASP Chi-restraints excluded: chain V residue 185 GLU Chi-restraints excluded: chain V residue 195 THR Chi-restraints excluded: chain V residue 202 ASN Chi-restraints excluded: chain V residue 233 MET Chi-restraints excluded: chain W residue 48 THR Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain W residue 92 SER Chi-restraints excluded: chain W residue 151 ILE Chi-restraints excluded: chain W residue 154 ASP Chi-restraints excluded: chain W residue 244 SER Chi-restraints excluded: chain W residue 254 LEU Chi-restraints excluded: chain X residue 12 LEU Chi-restraints excluded: chain X residue 66 LEU Chi-restraints excluded: chain X residue 70 THR Chi-restraints excluded: chain X residue 75 VAL Chi-restraints excluded: chain X residue 78 GLU Chi-restraints excluded: chain X residue 92 SER Chi-restraints excluded: chain X residue 156 VAL Chi-restraints excluded: chain X residue 159 VAL Chi-restraints excluded: chain X residue 168 VAL Chi-restraints excluded: chain X residue 173 LEU Chi-restraints excluded: chain X residue 185 GLU Chi-restraints excluded: chain X residue 186 SER Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain X residue 258 THR Chi-restraints excluded: chain DA residue 17 LEU Chi-restraints excluded: chain DA residue 36 THR Chi-restraints excluded: chain DA residue 52 VAL Chi-restraints excluded: chain DA residue 89 ASN Chi-restraints excluded: chain DA residue 108 LEU Chi-restraints excluded: chain DA residue 156 ILE Chi-restraints excluded: chain DA residue 250 THR Chi-restraints excluded: chain DA residue 292 TYR Chi-restraints excluded: chain DA residue 312 LEU Chi-restraints excluded: chain DA residue 322 ASN Chi-restraints excluded: chain DA residue 332 ASN Chi-restraints excluded: chain DA residue 367 ASP Chi-restraints excluded: chain DA residue 371 GLU Chi-restraints excluded: chain DA residue 388 THR Chi-restraints excluded: chain DA residue 389 ILE Chi-restraints excluded: chain DA residue 402 LEU Chi-restraints excluded: chain DB residue 26 ASN Chi-restraints excluded: chain DB residue 57 ILE Chi-restraints excluded: chain DB residue 60 ASP Chi-restraints excluded: chain DB residue 62 THR Chi-restraints excluded: chain DB residue 65 THR Chi-restraints excluded: chain DB residue 69 THR Chi-restraints excluded: chain DB residue 87 ASP Chi-restraints excluded: chain DB residue 156 ILE Chi-restraints excluded: chain DB residue 183 THR Chi-restraints excluded: chain DB residue 244 VAL Chi-restraints excluded: chain DB residue 261 LEU Chi-restraints excluded: chain DB residue 267 MET Chi-restraints excluded: chain DB residue 279 THR Chi-restraints excluded: chain DB residue 375 MET Chi-restraints excluded: chain DB residue 388 THR Chi-restraints excluded: chain DB residue 396 LEU Chi-restraints excluded: chain DC residue 17 LEU Chi-restraints excluded: chain DC residue 42 MET Chi-restraints excluded: chain DC residue 168 THR Chi-restraints excluded: chain DC residue 171 SER Chi-restraints excluded: chain DC residue 172 VAL Chi-restraints excluded: chain DC residue 198 VAL Chi-restraints excluded: chain DC residue 217 ASP Chi-restraints excluded: chain DC residue 332 ASN Chi-restraints excluded: chain DC residue 387 GLN Chi-restraints excluded: chain DD residue 18 ASP Chi-restraints excluded: chain DD residue 52 VAL Chi-restraints excluded: chain DD residue 69 THR Chi-restraints excluded: chain DD residue 108 LEU Chi-restraints excluded: chain DD residue 183 THR Chi-restraints excluded: chain DD residue 201 VAL Chi-restraints excluded: chain DD residue 217 ASP Chi-restraints excluded: chain DD residue 331 ASP Chi-restraints excluded: chain DD residue 332 ASN Chi-restraints excluded: chain DD residue 395 ILE Chi-restraints excluded: chain DE residue 2 SER Chi-restraints excluded: chain DE residue 57 ILE Chi-restraints excluded: chain DE residue 69 THR Chi-restraints excluded: chain DE residue 95 SER Chi-restraints excluded: chain DE residue 275 ASN Chi-restraints excluded: chain DE residue 295 ASN Chi-restraints excluded: chain DE residue 332 ASN Chi-restraints excluded: chain DE residue 345 LEU Chi-restraints excluded: chain DE residue 350 SER Chi-restraints excluded: chain DF residue 119 TYR Chi-restraints excluded: chain DF residue 151 THR Chi-restraints excluded: chain DF residue 212 THR Chi-restraints excluded: chain DF residue 279 THR Chi-restraints excluded: chain DF residue 331 ASP Chi-restraints excluded: chain DF residue 389 ILE Chi-restraints excluded: chain DF residue 395 ILE Chi-restraints excluded: chain DG residue 18 ASP Chi-restraints excluded: chain DG residue 48 VAL Chi-restraints excluded: chain DG residue 63 ASP Chi-restraints excluded: chain DG residue 85 LEU Chi-restraints excluded: chain DG residue 154 MET Chi-restraints excluded: chain DG residue 229 THR Chi-restraints excluded: chain DG residue 279 THR Chi-restraints excluded: chain DG residue 300 VAL Chi-restraints excluded: chain DG residue 322 ASN Chi-restraints excluded: chain DG residue 342 VAL Chi-restraints excluded: chain DH residue 17 LEU Chi-restraints excluded: chain DH residue 52 VAL Chi-restraints excluded: chain DH residue 143 LEU Chi-restraints excluded: chain DH residue 144 MET Chi-restraints excluded: chain DH residue 161 THR Chi-restraints excluded: chain DH residue 168 THR Chi-restraints excluded: chain DH residue 250 THR Chi-restraints excluded: chain DH residue 315 ILE Chi-restraints excluded: chain DH residue 375 MET Chi-restraints excluded: chain DI residue 41 ASP Chi-restraints excluded: chain DI residue 48 VAL Chi-restraints excluded: chain DI residue 184 VAL Chi-restraints excluded: chain DI residue 185 THR Chi-restraints excluded: chain DI residue 300 VAL Chi-restraints excluded: chain DI residue 342 VAL Chi-restraints excluded: chain DI residue 391 THR Chi-restraints excluded: chain DI residue 402 LEU Chi-restraints excluded: chain DJ residue 48 VAL Chi-restraints excluded: chain DJ residue 54 VAL Chi-restraints excluded: chain DJ residue 210 VAL Chi-restraints excluded: chain DJ residue 262 SER Chi-restraints excluded: chain DJ residue 300 VAL Chi-restraints excluded: chain DJ residue 331 ASP Chi-restraints excluded: chain DJ residue 389 ILE Chi-restraints excluded: chain DJ residue 395 ILE Chi-restraints excluded: chain DJ residue 396 LEU Chi-restraints excluded: chain DK residue 10 LEU Chi-restraints excluded: chain DK residue 46 SER Chi-restraints excluded: chain DK residue 156 ILE Chi-restraints excluded: chain DK residue 194 HIS Chi-restraints excluded: chain DK residue 300 VAL Chi-restraints excluded: chain DK residue 310 GLN Chi-restraints excluded: chain DK residue 375 MET Chi-restraints excluded: chain DK residue 389 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1169 random chunks: chunk 697 optimal weight: 0.8980 chunk 449 optimal weight: 4.9990 chunk 672 optimal weight: 3.9990 chunk 339 optimal weight: 1.9990 chunk 221 optimal weight: 0.8980 chunk 218 optimal weight: 0.9990 chunk 716 optimal weight: 0.6980 chunk 767 optimal weight: 0.7980 chunk 557 optimal weight: 4.9990 chunk 105 optimal weight: 1.9990 chunk 885 optimal weight: 3.9990 overall best weight: 0.8582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 255 GLN D 59 GLN D 90 ASN ** D 180 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 174 ASN F 235 GLN ** G 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 90 ASN H 259 GLN J 59 GLN ** J 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 259 GLN ** N 16 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 88 GLN Q 32 ASN Q 121 GLN ** b 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 28 ASN e 28 ASN X 252 GLN DA 268 GLN DA 381 ASN ** DB 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DD 293 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DE 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DE 155 GLN ** DE 268 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DF 194 HIS ** DF 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DG 190 GLN ** DH 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 338 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DJ 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DK 365 ASN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8197 moved from start: 0.2544 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 88867 Z= 0.180 Angle : 0.523 13.204 120940 Z= 0.269 Chirality : 0.041 0.189 14275 Planarity : 0.003 0.058 16247 Dihedral : 4.320 58.234 12470 Min Nonbonded Distance : 2.035 Molprobity Statistics. All-atom Clashscore : 10.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.04 % Favored : 95.96 % Rotamer: Outliers : 3.84 % Allowed : 17.71 % Favored : 78.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.63 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.77 (0.08), residues: 11724 helix: 3.85 (0.10), residues: 2434 sheet: -0.35 (0.09), residues: 2974 loop : -0.38 (0.08), residues: 6316 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP O 6 HIS 0.002 0.000 HIS L 81 PHE 0.019 0.001 PHE c 227 TYR 0.021 0.001 TYR B 218 ARG 0.009 0.000 ARG I 36 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23448 Ramachandran restraints generated. 11724 Oldfield, 0 Emsley, 11724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23448 Ramachandran restraints generated. 11724 Oldfield, 0 Emsley, 11724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2242 residues out of total 9580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 368 poor density : 1874 time to evaluate : 7.670 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 192 TYR cc_start: 0.9113 (m-80) cc_final: 0.8903 (m-80) REVERT: A 218 TYR cc_start: 0.8532 (m-10) cc_final: 0.8271 (m-10) REVERT: B 79 ARG cc_start: 0.8428 (mtp180) cc_final: 0.8224 (mtp180) REVERT: B 93 LYS cc_start: 0.9050 (mmmm) cc_final: 0.8603 (mmmm) REVERT: B 94 ASP cc_start: 0.7672 (m-30) cc_final: 0.7132 (m-30) REVERT: B 140 ILE cc_start: 0.8358 (mm) cc_final: 0.7975 (mm) REVERT: B 255 GLN cc_start: 0.8514 (tm130) cc_final: 0.8026 (tp40) REVERT: B 259 GLN cc_start: 0.8576 (mm-40) cc_final: 0.8303 (mm-40) REVERT: C 137 GLN cc_start: 0.6284 (mm-40) cc_final: 0.5885 (mm110) REVERT: D 38 ARG cc_start: 0.8173 (ttp-170) cc_final: 0.7687 (ttp-170) REVERT: D 50 ARG cc_start: 0.8790 (mtp180) cc_final: 0.8486 (mtp85) REVERT: E 9 LYS cc_start: 0.9048 (mtpt) cc_final: 0.8696 (mtpt) REVERT: E 26 LEU cc_start: 0.9405 (OUTLIER) cc_final: 0.8889 (tt) REVERT: E 123 ASP cc_start: 0.7909 (p0) cc_final: 0.7575 (p0) REVERT: F 64 SER cc_start: 0.8838 (t) cc_final: 0.8545 (p) REVERT: F 180 ASN cc_start: 0.8063 (t0) cc_final: 0.7622 (t0) REVERT: F 255 GLN cc_start: 0.9112 (tm-30) cc_final: 0.8512 (tm-30) REVERT: F 256 LYS cc_start: 0.9084 (tppt) cc_final: 0.8825 (tppt) REVERT: G 75 VAL cc_start: 0.8634 (OUTLIER) cc_final: 0.8349 (m) REVERT: G 240 TYR cc_start: 0.9077 (t80) cc_final: 0.8637 (t80) REVERT: H 9 LYS cc_start: 0.8800 (ttpp) cc_final: 0.8548 (tttp) REVERT: H 123 ASP cc_start: 0.7904 (p0) cc_final: 0.7678 (p0) REVERT: H 218 TYR cc_start: 0.8856 (m-80) cc_final: 0.8463 (m-80) REVERT: H 245 LYS cc_start: 0.8690 (mmmt) cc_final: 0.8369 (mmmm) REVERT: H 255 GLN cc_start: 0.8828 (tt0) cc_final: 0.8454 (tm-30) REVERT: I 38 ARG cc_start: 0.8144 (ptm-80) cc_final: 0.7865 (ttp-110) REVERT: I 109 ASP cc_start: 0.7673 (p0) cc_final: 0.7278 (p0) REVERT: I 232 ASN cc_start: 0.8554 (m-40) cc_final: 0.8222 (m110) REVERT: I 248 SER cc_start: 0.9363 (t) cc_final: 0.9060 (p) REVERT: J 123 ASP cc_start: 0.8303 (p0) cc_final: 0.7868 (p0) REVERT: J 203 GLU cc_start: 0.7468 (mm-30) cc_final: 0.7212 (mm-30) REVERT: K 9 LYS cc_start: 0.8717 (ttmt) cc_final: 0.8398 (ttpp) REVERT: K 114 TYR cc_start: 0.8844 (m-80) cc_final: 0.8409 (m-80) REVERT: K 241 GLU cc_start: 0.7084 (tt0) cc_final: 0.6822 (tt0) REVERT: K 255 GLN cc_start: 0.9014 (tm-30) cc_final: 0.8502 (tm-30) REVERT: K 256 LYS cc_start: 0.9150 (tptt) cc_final: 0.8910 (tppt) REVERT: L 93 LYS cc_start: 0.9154 (mtmm) cc_final: 0.8924 (mtmm) REVERT: L 160 THR cc_start: 0.9046 (OUTLIER) cc_final: 0.8652 (p) REVERT: M 252 GLN cc_start: 0.9128 (mt0) cc_final: 0.8872 (mt0) REVERT: N 42 GLU cc_start: 0.8152 (pp20) cc_final: 0.7922 (pp20) REVERT: O 80 LEU cc_start: 0.8596 (mt) cc_final: 0.8342 (mp) REVERT: P 16 GLN cc_start: 0.8412 (tp40) cc_final: 0.8104 (tp40) REVERT: P 50 ARG cc_start: 0.7214 (tpp-160) cc_final: 0.6957 (mmp-170) REVERT: P 93 LYS cc_start: 0.9088 (mtmt) cc_final: 0.8804 (mtmm) REVERT: P 109 ASP cc_start: 0.8232 (OUTLIER) cc_final: 0.7986 (p0) REVERT: P 235 GLN cc_start: 0.8000 (tm-30) cc_final: 0.7622 (tm-30) REVERT: Q 160 THR cc_start: 0.9241 (m) cc_final: 0.8863 (p) REVERT: R 18 ASN cc_start: 0.9001 (t0) cc_final: 0.8755 (t0) REVERT: R 43 ASP cc_start: 0.7944 (OUTLIER) cc_final: 0.7650 (p0) REVERT: R 185 GLU cc_start: 0.7825 (tt0) cc_final: 0.7295 (tp30) REVERT: R 218 TYR cc_start: 0.9162 (m-80) cc_final: 0.8841 (m-80) REVERT: R 228 GLU cc_start: 0.6737 (tm-30) cc_final: 0.6444 (tm-30) REVERT: S 175 LEU cc_start: 0.8406 (OUTLIER) cc_final: 0.7993 (pp) REVERT: T 241 GLU cc_start: 0.8360 (mt-10) cc_final: 0.8126 (mt-10) REVERT: T 256 LYS cc_start: 0.9221 (tppt) cc_final: 0.8814 (tppt) REVERT: T 259 GLN cc_start: 0.7894 (tm130) cc_final: 0.7511 (tm-30) REVERT: U 36 ARG cc_start: 0.7734 (ptt90) cc_final: 0.7399 (ptm160) REVERT: U 245 LYS cc_start: 0.8534 (tptt) cc_final: 0.8293 (tptt) REVERT: a 231 MET cc_start: 0.8511 (OUTLIER) cc_final: 0.7828 (mpp) REVERT: a 247 LEU cc_start: 0.7824 (OUTLIER) cc_final: 0.7524 (tp) REVERT: b 54 ARG cc_start: 0.8471 (mtt90) cc_final: 0.6114 (mmt180) REVERT: b 87 TRP cc_start: 0.8214 (m100) cc_final: 0.7468 (m100) REVERT: b 226 ARG cc_start: 0.8691 (ttp80) cc_final: 0.8478 (ttp80) REVERT: b 230 GLN cc_start: 0.8701 (mm-40) cc_final: 0.8296 (mm110) REVERT: d 65 ASP cc_start: 0.7913 (p0) cc_final: 0.7616 (p0) REVERT: d 134 GLU cc_start: 0.6179 (mp0) cc_final: 0.5897 (mp0) REVERT: e 18 GLN cc_start: 0.8430 (tt0) cc_final: 0.7973 (tt0) REVERT: e 170 GLU cc_start: 0.8105 (pm20) cc_final: 0.7481 (pm20) REVERT: e 215 GLU cc_start: 0.7660 (tm-30) cc_final: 0.7306 (tm-30) REVERT: V 38 ARG cc_start: 0.8101 (ptm160) cc_final: 0.7802 (ptt180) REVERT: V 46 TYR cc_start: 0.9017 (m-80) cc_final: 0.8577 (m-80) REVERT: V 175 LEU cc_start: 0.8023 (OUTLIER) cc_final: 0.7563 (pp) REVERT: V 229 GLU cc_start: 0.7806 (mm-30) cc_final: 0.7556 (mm-30) REVERT: W 18 ASN cc_start: 0.8721 (t0) cc_final: 0.8511 (t0) REVERT: X 123 ASP cc_start: 0.7619 (p0) cc_final: 0.7332 (p0) REVERT: X 137 GLN cc_start: 0.6901 (tp40) cc_final: 0.6352 (mp10) REVERT: DA 93 PHE cc_start: 0.8392 (m-10) cc_final: 0.8084 (m-10) REVERT: DA 114 MET cc_start: 0.8308 (mpp) cc_final: 0.7683 (mpp) REVERT: DA 156 ILE cc_start: 0.5228 (OUTLIER) cc_final: 0.4932 (mt) REVERT: DA 196 MET cc_start: 0.3857 (mmm) cc_final: 0.3137 (mmm) REVERT: DA 250 THR cc_start: 0.5004 (OUTLIER) cc_final: 0.4566 (m) REVERT: DA 371 GLU cc_start: 0.8150 (OUTLIER) cc_final: 0.7484 (mp0) REVERT: DA 393 ASP cc_start: 0.8816 (t70) cc_final: 0.8599 (t0) REVERT: DB 18 ASP cc_start: 0.8077 (m-30) cc_final: 0.7841 (m-30) REVERT: DB 42 MET cc_start: 0.8335 (ptm) cc_final: 0.8045 (ptp) REVERT: DB 57 ILE cc_start: 0.9424 (OUTLIER) cc_final: 0.9123 (mp) REVERT: DB 156 ILE cc_start: 0.6735 (OUTLIER) cc_final: 0.6519 (mm) REVERT: DB 300 VAL cc_start: 0.8014 (OUTLIER) cc_final: 0.7772 (m) REVERT: DC 196 MET cc_start: 0.2112 (mmp) cc_final: 0.1739 (mmt) REVERT: DC 267 MET cc_start: 0.7242 (ppp) cc_final: 0.6860 (ppp) REVERT: DC 332 ASN cc_start: 0.8871 (OUTLIER) cc_final: 0.8554 (p0) REVERT: DC 375 MET cc_start: 0.8265 (ttp) cc_final: 0.7804 (ttp) REVERT: DD 46 SER cc_start: 0.7231 (t) cc_final: 0.6757 (m) REVERT: DD 108 LEU cc_start: 0.8543 (OUTLIER) cc_final: 0.8043 (mm) REVERT: DE 57 ILE cc_start: 0.9095 (OUTLIER) cc_final: 0.8851 (pt) REVERT: DE 187 TYR cc_start: 0.7276 (m-80) cc_final: 0.6987 (m-80) REVERT: DE 213 HIS cc_start: 0.6811 (t-90) cc_final: 0.6319 (t-170) REVERT: DE 284 TYR cc_start: 0.5136 (p90) cc_final: 0.4734 (p90) REVERT: DE 324 GLU cc_start: 0.8427 (mp0) cc_final: 0.8032 (mp0) REVERT: DE 401 ASN cc_start: 0.8362 (m-40) cc_final: 0.8111 (m110) REVERT: DF 47 LYS cc_start: 0.7442 (mmmt) cc_final: 0.7154 (mmmm) REVERT: DF 284 TYR cc_start: 0.7269 (p90) cc_final: 0.6871 (p90) REVERT: DG 47 LYS cc_start: 0.8588 (mtpt) cc_final: 0.8166 (mtpt) REVERT: DG 84 ARG cc_start: 0.6319 (ttt-90) cc_final: 0.5813 (ttp80) REVERT: DG 114 MET cc_start: 0.8065 (mmp) cc_final: 0.7371 (mmt) REVERT: DG 267 MET cc_start: 0.4647 (ptp) cc_final: 0.4436 (ppp) REVERT: DH 187 TYR cc_start: 0.5119 (m-80) cc_final: 0.4771 (m-80) REVERT: DH 206 ASN cc_start: 0.3829 (m-40) cc_final: 0.3366 (p0) REVERT: DI 96 ARG cc_start: 0.7322 (mtp85) cc_final: 0.7017 (mtp85) REVERT: DI 402 LEU cc_start: 0.7565 (OUTLIER) cc_final: 0.7264 (tt) REVERT: DJ 41 ASP cc_start: 0.7786 (p0) cc_final: 0.7552 (p0) REVERT: DJ 47 LYS cc_start: 0.8641 (mtpp) cc_final: 0.8120 (mtmm) REVERT: DJ 396 LEU cc_start: 0.9285 (OUTLIER) cc_final: 0.9044 (tt) REVERT: DK 10 LEU cc_start: 0.8746 (OUTLIER) cc_final: 0.8358 (mm) REVERT: DK 96 ARG cc_start: 0.6799 (tmm160) cc_final: 0.6075 (tmm160) REVERT: DK 300 VAL cc_start: 0.7325 (OUTLIER) cc_final: 0.6845 (p) REVERT: DK 310 GLN cc_start: 0.2908 (OUTLIER) cc_final: 0.2232 (tp40) REVERT: DK 375 MET cc_start: 0.7549 (OUTLIER) cc_final: 0.7196 (tmm) REVERT: DK 380 ARG cc_start: 0.8520 (mmt180) cc_final: 0.7876 (mmt180) outliers start: 368 outliers final: 317 residues processed: 2100 average time/residue: 0.8160 time to fit residues: 2919.7522 Evaluate side-chains 2174 residues out of total 9580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 341 poor density : 1833 time to evaluate : 8.104 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 13 ASP Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 105 VAL Chi-restraints excluded: chain A residue 115 THR Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain A residue 233 MET Chi-restraints excluded: chain A residue 248 SER Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 85 ASN Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 181 ASP Chi-restraints excluded: chain B residue 190 ASN Chi-restraints excluded: chain B residue 228 GLU Chi-restraints excluded: chain B residue 241 GLU Chi-restraints excluded: chain B residue 251 ASP Chi-restraints excluded: chain B residue 258 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 97 ILE Chi-restraints excluded: chain C residue 105 VAL Chi-restraints excluded: chain C residue 194 GLU Chi-restraints excluded: chain C residue 205 THR Chi-restraints excluded: chain C residue 225 ASN Chi-restraints excluded: chain D residue 60 THR Chi-restraints excluded: chain D residue 97 ILE Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain D residue 157 VAL Chi-restraints excluded: chain D residue 185 GLU Chi-restraints excluded: chain D residue 194 GLU Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain E residue 106 MET Chi-restraints excluded: chain E residue 119 SER Chi-restraints excluded: chain E residue 150 THR Chi-restraints excluded: chain E residue 157 VAL Chi-restraints excluded: chain E residue 245 LYS Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 157 VAL Chi-restraints excluded: chain F residue 177 THR Chi-restraints excluded: chain F residue 228 GLU Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 106 MET Chi-restraints excluded: chain G residue 157 VAL Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain G residue 253 MET Chi-restraints excluded: chain H residue 22 ILE Chi-restraints excluded: chain H residue 42 GLU Chi-restraints excluded: chain H residue 148 SER Chi-restraints excluded: chain H residue 154 ASP Chi-restraints excluded: chain H residue 157 VAL Chi-restraints excluded: chain H residue 175 LEU Chi-restraints excluded: chain H residue 203 GLU Chi-restraints excluded: chain H residue 259 GLN Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 43 ASP Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 168 VAL Chi-restraints excluded: chain I residue 174 ASN Chi-restraints excluded: chain I residue 186 SER Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 93 LYS Chi-restraints excluded: chain J residue 150 THR Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 194 GLU Chi-restraints excluded: chain K residue 42 GLU Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain K residue 154 ASP Chi-restraints excluded: chain K residue 156 VAL Chi-restraints excluded: chain K residue 175 LEU Chi-restraints excluded: chain K residue 228 GLU Chi-restraints excluded: chain L residue 70 THR Chi-restraints excluded: chain L residue 100 GLN Chi-restraints excluded: chain L residue 145 ASN Chi-restraints excluded: chain L residue 160 THR Chi-restraints excluded: chain L residue 168 VAL Chi-restraints excluded: chain L residue 177 THR Chi-restraints excluded: chain M residue 57 SER Chi-restraints excluded: chain M residue 125 ASN Chi-restraints excluded: chain M residue 141 THR Chi-restraints excluded: chain M residue 157 VAL Chi-restraints excluded: chain M residue 181 ASP Chi-restraints excluded: chain M residue 194 GLU Chi-restraints excluded: chain M residue 258 THR Chi-restraints excluded: chain N residue 2 ILE Chi-restraints excluded: chain N residue 70 THR Chi-restraints excluded: chain N residue 88 GLN Chi-restraints excluded: chain N residue 124 GLN Chi-restraints excluded: chain N residue 154 ASP Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 157 VAL Chi-restraints excluded: chain N residue 175 LEU Chi-restraints excluded: chain N residue 202 ASN Chi-restraints excluded: chain N residue 260 LEU Chi-restraints excluded: chain O residue 43 ASP Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 75 VAL Chi-restraints excluded: chain O residue 107 LEU Chi-restraints excluded: chain O residue 137 GLN Chi-restraints excluded: chain O residue 154 ASP Chi-restraints excluded: chain O residue 156 VAL Chi-restraints excluded: chain O residue 157 VAL Chi-restraints excluded: chain P residue 3 SER Chi-restraints excluded: chain P residue 48 THR Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 77 THR Chi-restraints excluded: chain P residue 106 MET Chi-restraints excluded: chain P residue 109 ASP Chi-restraints excluded: chain P residue 111 THR Chi-restraints excluded: chain P residue 150 THR Chi-restraints excluded: chain P residue 154 ASP Chi-restraints excluded: chain P residue 159 VAL Chi-restraints excluded: chain P residue 160 THR Chi-restraints excluded: chain P residue 168 VAL Chi-restraints excluded: chain P residue 189 GLU Chi-restraints excluded: chain Q residue 4 SER Chi-restraints excluded: chain Q residue 109 ASP Chi-restraints excluded: chain Q residue 149 ILE Chi-restraints excluded: chain Q residue 150 THR Chi-restraints excluded: chain Q residue 157 VAL Chi-restraints excluded: chain Q residue 194 GLU Chi-restraints excluded: chain Q residue 195 THR Chi-restraints excluded: chain Q residue 244 SER Chi-restraints excluded: chain R residue 43 ASP Chi-restraints excluded: chain R residue 66 LEU Chi-restraints excluded: chain R residue 77 THR Chi-restraints excluded: chain R residue 105 VAL Chi-restraints excluded: chain R residue 149 ILE Chi-restraints excluded: chain R residue 156 VAL Chi-restraints excluded: chain R residue 159 VAL Chi-restraints excluded: chain R residue 173 LEU Chi-restraints excluded: chain R residue 194 GLU Chi-restraints excluded: chain R residue 242 ILE Chi-restraints excluded: chain S residue 95 VAL Chi-restraints excluded: chain S residue 97 ILE Chi-restraints excluded: chain S residue 109 ASP Chi-restraints excluded: chain S residue 175 LEU Chi-restraints excluded: chain S residue 181 ASP Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 233 MET Chi-restraints excluded: chain S residue 244 SER Chi-restraints excluded: chain T residue 43 ASP Chi-restraints excluded: chain T residue 100 GLN Chi-restraints excluded: chain T residue 141 THR Chi-restraints excluded: chain T residue 156 VAL Chi-restraints excluded: chain T residue 177 THR Chi-restraints excluded: chain T residue 181 ASP Chi-restraints excluded: chain T residue 233 MET Chi-restraints excluded: chain T residue 254 LEU Chi-restraints excluded: chain U residue 43 ASP Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 157 VAL Chi-restraints excluded: chain U residue 168 VAL Chi-restraints excluded: chain U residue 181 ASP Chi-restraints excluded: chain U residue 205 THR Chi-restraints excluded: chain U residue 209 ASN Chi-restraints excluded: chain U residue 233 MET Chi-restraints excluded: chain U residue 248 SER Chi-restraints excluded: chain U residue 252 GLN Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 49 LEU Chi-restraints excluded: chain a residue 71 LEU Chi-restraints excluded: chain a residue 163 LEU Chi-restraints excluded: chain a residue 231 MET Chi-restraints excluded: chain a residue 234 ILE Chi-restraints excluded: chain a residue 247 LEU Chi-restraints excluded: chain b residue 58 THR Chi-restraints excluded: chain b residue 127 ILE Chi-restraints excluded: chain b residue 182 THR Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 202 MET Chi-restraints excluded: chain b residue 206 LEU Chi-restraints excluded: chain b residue 239 GLU Chi-restraints excluded: chain c residue 7 THR Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 51 LEU Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 100 THR Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain c residue 192 VAL Chi-restraints excluded: chain d residue 31 THR Chi-restraints excluded: chain d residue 58 THR Chi-restraints excluded: chain d residue 70 GLN Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 143 ILE Chi-restraints excluded: chain d residue 170 GLU Chi-restraints excluded: chain d residue 192 VAL Chi-restraints excluded: chain e residue 28 ASN Chi-restraints excluded: chain e residue 155 VAL Chi-restraints excluded: chain e residue 163 LEU Chi-restraints excluded: chain e residue 182 THR Chi-restraints excluded: chain e residue 188 GLU Chi-restraints excluded: chain e residue 201 ILE Chi-restraints excluded: chain e residue 206 LEU Chi-restraints excluded: chain V residue 32 ASN Chi-restraints excluded: chain V residue 78 GLU Chi-restraints excluded: chain V residue 89 THR Chi-restraints excluded: chain V residue 115 THR Chi-restraints excluded: chain V residue 157 VAL Chi-restraints excluded: chain V residue 168 VAL Chi-restraints excluded: chain V residue 175 LEU Chi-restraints excluded: chain V residue 181 ASP Chi-restraints excluded: chain V residue 185 GLU Chi-restraints excluded: chain V residue 195 THR Chi-restraints excluded: chain V residue 202 ASN Chi-restraints excluded: chain V residue 233 MET Chi-restraints excluded: chain W residue 43 ASP Chi-restraints excluded: chain W residue 48 THR Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain W residue 92 SER Chi-restraints excluded: chain W residue 151 ILE Chi-restraints excluded: chain W residue 154 ASP Chi-restraints excluded: chain W residue 202 ASN Chi-restraints excluded: chain W residue 244 SER Chi-restraints excluded: chain W residue 254 LEU Chi-restraints excluded: chain X residue 45 LEU Chi-restraints excluded: chain X residue 66 LEU Chi-restraints excluded: chain X residue 70 THR Chi-restraints excluded: chain X residue 75 VAL Chi-restraints excluded: chain X residue 92 SER Chi-restraints excluded: chain X residue 156 VAL Chi-restraints excluded: chain X residue 159 VAL Chi-restraints excluded: chain X residue 168 VAL Chi-restraints excluded: chain X residue 176 THR Chi-restraints excluded: chain X residue 185 GLU Chi-restraints excluded: chain X residue 186 SER Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain X residue 258 THR Chi-restraints excluded: chain DA residue 17 LEU Chi-restraints excluded: chain DA residue 36 THR Chi-restraints excluded: chain DA residue 52 VAL Chi-restraints excluded: chain DA residue 89 ASN Chi-restraints excluded: chain DA residue 108 LEU Chi-restraints excluded: chain DA residue 156 ILE Chi-restraints excluded: chain DA residue 250 THR Chi-restraints excluded: chain DA residue 292 TYR Chi-restraints excluded: chain DA residue 322 ASN Chi-restraints excluded: chain DA residue 332 ASN Chi-restraints excluded: chain DA residue 367 ASP Chi-restraints excluded: chain DA residue 371 GLU Chi-restraints excluded: chain DA residue 388 THR Chi-restraints excluded: chain DA residue 389 ILE Chi-restraints excluded: chain DA residue 402 LEU Chi-restraints excluded: chain DB residue 26 ASN Chi-restraints excluded: chain DB residue 57 ILE Chi-restraints excluded: chain DB residue 60 ASP Chi-restraints excluded: chain DB residue 62 THR Chi-restraints excluded: chain DB residue 65 THR Chi-restraints excluded: chain DB residue 69 THR Chi-restraints excluded: chain DB residue 87 ASP Chi-restraints excluded: chain DB residue 156 ILE Chi-restraints excluded: chain DB residue 183 THR Chi-restraints excluded: chain DB residue 244 VAL Chi-restraints excluded: chain DB residue 261 LEU Chi-restraints excluded: chain DB residue 267 MET Chi-restraints excluded: chain DB residue 279 THR Chi-restraints excluded: chain DB residue 300 VAL Chi-restraints excluded: chain DB residue 375 MET Chi-restraints excluded: chain DB residue 388 THR Chi-restraints excluded: chain DB residue 394 GLN Chi-restraints excluded: chain DC residue 17 LEU Chi-restraints excluded: chain DC residue 42 MET Chi-restraints excluded: chain DC residue 168 THR Chi-restraints excluded: chain DC residue 171 SER Chi-restraints excluded: chain DC residue 172 VAL Chi-restraints excluded: chain DC residue 198 VAL Chi-restraints excluded: chain DC residue 217 ASP Chi-restraints excluded: chain DC residue 332 ASN Chi-restraints excluded: chain DD residue 18 ASP Chi-restraints excluded: chain DD residue 52 VAL Chi-restraints excluded: chain DD residue 69 THR Chi-restraints excluded: chain DD residue 108 LEU Chi-restraints excluded: chain DD residue 183 THR Chi-restraints excluded: chain DD residue 201 VAL Chi-restraints excluded: chain DD residue 217 ASP Chi-restraints excluded: chain DD residue 331 ASP Chi-restraints excluded: chain DD residue 332 ASN Chi-restraints excluded: chain DE residue 2 SER Chi-restraints excluded: chain DE residue 57 ILE Chi-restraints excluded: chain DE residue 69 THR Chi-restraints excluded: chain DE residue 91 SER Chi-restraints excluded: chain DE residue 95 SER Chi-restraints excluded: chain DE residue 275 ASN Chi-restraints excluded: chain DE residue 295 ASN Chi-restraints excluded: chain DE residue 332 ASN Chi-restraints excluded: chain DE residue 345 LEU Chi-restraints excluded: chain DE residue 350 SER Chi-restraints excluded: chain DF residue 52 VAL Chi-restraints excluded: chain DF residue 119 TYR Chi-restraints excluded: chain DF residue 151 THR Chi-restraints excluded: chain DF residue 212 THR Chi-restraints excluded: chain DF residue 331 ASP Chi-restraints excluded: chain DF residue 389 ILE Chi-restraints excluded: chain DF residue 395 ILE Chi-restraints excluded: chain DG residue 18 ASP Chi-restraints excluded: chain DG residue 48 VAL Chi-restraints excluded: chain DG residue 63 ASP Chi-restraints excluded: chain DG residue 85 LEU Chi-restraints excluded: chain DG residue 154 MET Chi-restraints excluded: chain DG residue 229 THR Chi-restraints excluded: chain DG residue 279 THR Chi-restraints excluded: chain DG residue 300 VAL Chi-restraints excluded: chain DG residue 342 VAL Chi-restraints excluded: chain DH residue 17 LEU Chi-restraints excluded: chain DH residue 52 VAL Chi-restraints excluded: chain DH residue 143 LEU Chi-restraints excluded: chain DH residue 144 MET Chi-restraints excluded: chain DH residue 161 THR Chi-restraints excluded: chain DH residue 168 THR Chi-restraints excluded: chain DH residue 250 THR Chi-restraints excluded: chain DH residue 315 ILE Chi-restraints excluded: chain DH residue 375 MET Chi-restraints excluded: chain DI residue 41 ASP Chi-restraints excluded: chain DI residue 48 VAL Chi-restraints excluded: chain DI residue 184 VAL Chi-restraints excluded: chain DI residue 185 THR Chi-restraints excluded: chain DI residue 300 VAL Chi-restraints excluded: chain DI residue 342 VAL Chi-restraints excluded: chain DI residue 361 LEU Chi-restraints excluded: chain DI residue 391 THR Chi-restraints excluded: chain DI residue 402 LEU Chi-restraints excluded: chain DJ residue 48 VAL Chi-restraints excluded: chain DJ residue 54 VAL Chi-restraints excluded: chain DJ residue 210 VAL Chi-restraints excluded: chain DJ residue 262 SER Chi-restraints excluded: chain DJ residue 300 VAL Chi-restraints excluded: chain DJ residue 331 ASP Chi-restraints excluded: chain DJ residue 389 ILE Chi-restraints excluded: chain DJ residue 395 ILE Chi-restraints excluded: chain DJ residue 396 LEU Chi-restraints excluded: chain DK residue 10 LEU Chi-restraints excluded: chain DK residue 17 LEU Chi-restraints excluded: chain DK residue 156 ILE Chi-restraints excluded: chain DK residue 194 HIS Chi-restraints excluded: chain DK residue 300 VAL Chi-restraints excluded: chain DK residue 310 GLN Chi-restraints excluded: chain DK residue 375 MET Chi-restraints excluded: chain DK residue 389 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1169 random chunks: chunk 1024 optimal weight: 5.9990 chunk 1079 optimal weight: 0.6980 chunk 984 optimal weight: 10.0000 chunk 1049 optimal weight: 3.9990 chunk 631 optimal weight: 7.9990 chunk 457 optimal weight: 0.9990 chunk 824 optimal weight: 9.9990 chunk 322 optimal weight: 3.9990 chunk 948 optimal weight: 30.0000 chunk 993 optimal weight: 30.0000 chunk 1046 optimal weight: 1.9990 overall best weight: 2.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 59 GLN D 90 ASN ** D 180 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 90 ASN H 259 GLN I 125 ASN ** J 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 67 GLN M 169 GLN M 259 GLN O 137 GLN ** O 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 121 GLN S 235 GLN ** b 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 28 ASN ** c 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 28 ASN e 28 ASN W 235 GLN W 255 GLN X 252 GLN ** DA 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 381 ASN ** DA 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DD 293 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DD 323 ASN ** DE 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DE 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DG 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 338 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DI 358 ASN ** DJ 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8264 moved from start: 0.2632 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.055 88867 Z= 0.374 Angle : 0.603 13.348 120940 Z= 0.314 Chirality : 0.043 0.209 14275 Planarity : 0.004 0.056 16247 Dihedral : 4.720 58.819 12470 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 11.43 Ramachandran Plot: Outliers : 0.01 % Allowed : 5.11 % Favored : 94.88 % Rotamer: Outliers : 4.18 % Allowed : 17.73 % Favored : 78.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.63 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.44 (0.08), residues: 11724 helix: 3.49 (0.10), residues: 2436 sheet: -0.57 (0.09), residues: 3070 loop : -0.54 (0.08), residues: 6218 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP O 6 HIS 0.005 0.001 HIS I 81 PHE 0.026 0.002 PHEDJ 259 TYR 0.021 0.002 TYR B 218 ARG 0.009 0.001 ARGDA 71 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23448 Ramachandran restraints generated. 11724 Oldfield, 0 Emsley, 11724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23448 Ramachandran restraints generated. 11724 Oldfield, 0 Emsley, 11724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2225 residues out of total 9580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 400 poor density : 1825 time to evaluate : 7.653 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 189 GLU cc_start: 0.8140 (mp0) cc_final: 0.7867 (mp0) REVERT: A 218 TYR cc_start: 0.8584 (m-10) cc_final: 0.8258 (m-10) REVERT: B 93 LYS cc_start: 0.9058 (mmmm) cc_final: 0.8613 (mmmm) REVERT: B 94 ASP cc_start: 0.7664 (m-30) cc_final: 0.7084 (m-30) REVERT: B 140 ILE cc_start: 0.8374 (mm) cc_final: 0.8014 (mt) REVERT: C 137 GLN cc_start: 0.6513 (mm-40) cc_final: 0.6244 (mm110) REVERT: D 38 ARG cc_start: 0.8178 (ttp-170) cc_final: 0.7873 (ttp80) REVERT: D 50 ARG cc_start: 0.8889 (mtp180) cc_final: 0.8565 (mtp85) REVERT: D 78 GLU cc_start: 0.7363 (OUTLIER) cc_final: 0.6990 (pt0) REVERT: E 9 LYS cc_start: 0.9125 (mtpt) cc_final: 0.8784 (mtpt) REVERT: E 26 LEU cc_start: 0.9442 (OUTLIER) cc_final: 0.8917 (tt) REVERT: E 123 ASP cc_start: 0.8002 (p0) cc_final: 0.7753 (p0) REVERT: F 64 SER cc_start: 0.8912 (t) cc_final: 0.8547 (p) REVERT: F 174 ASN cc_start: 0.8708 (OUTLIER) cc_final: 0.8452 (m-40) REVERT: F 180 ASN cc_start: 0.8453 (t0) cc_final: 0.8195 (t0) REVERT: F 255 GLN cc_start: 0.9159 (tm-30) cc_final: 0.8753 (tm-30) REVERT: F 256 LYS cc_start: 0.9165 (tppt) cc_final: 0.8953 (tppt) REVERT: G 75 VAL cc_start: 0.8726 (OUTLIER) cc_final: 0.8460 (m) REVERT: G 228 GLU cc_start: 0.7826 (pm20) cc_final: 0.7528 (pm20) REVERT: G 241 GLU cc_start: 0.7359 (tm-30) cc_final: 0.6812 (tm-30) REVERT: H 9 LYS cc_start: 0.8894 (ttpp) cc_final: 0.8669 (tttp) REVERT: H 218 TYR cc_start: 0.8897 (m-80) cc_final: 0.8572 (m-80) REVERT: H 245 LYS cc_start: 0.8778 (mmmt) cc_final: 0.8484 (mmmm) REVERT: I 38 ARG cc_start: 0.8185 (ptm-80) cc_final: 0.7902 (ttp-110) REVERT: I 232 ASN cc_start: 0.8598 (m-40) cc_final: 0.8167 (m110) REVERT: I 248 SER cc_start: 0.9428 (t) cc_final: 0.9151 (p) REVERT: J 123 ASP cc_start: 0.8351 (p0) cc_final: 0.8009 (p0) REVERT: J 203 GLU cc_start: 0.7545 (mm-30) cc_final: 0.7292 (mm-30) REVERT: K 9 LYS cc_start: 0.8835 (ttmt) cc_final: 0.8527 (ttpp) REVERT: K 42 GLU cc_start: 0.7390 (OUTLIER) cc_final: 0.7179 (pm20) REVERT: K 100 GLN cc_start: 0.8420 (mt0) cc_final: 0.8117 (mt0) REVERT: K 114 TYR cc_start: 0.8908 (m-80) cc_final: 0.8478 (m-80) REVERT: K 194 GLU cc_start: 0.8182 (tm-30) cc_final: 0.7892 (tm-30) REVERT: K 241 GLU cc_start: 0.7167 (tt0) cc_final: 0.6896 (tt0) REVERT: K 255 GLN cc_start: 0.9014 (tm-30) cc_final: 0.8607 (tm-30) REVERT: L 93 LYS cc_start: 0.9156 (mtmm) cc_final: 0.8914 (mtmm) REVERT: L 160 THR cc_start: 0.9089 (OUTLIER) cc_final: 0.8632 (p) REVERT: L 185 GLU cc_start: 0.7787 (OUTLIER) cc_final: 0.6919 (tp30) REVERT: L 255 GLN cc_start: 0.9085 (tm-30) cc_final: 0.8393 (tm-30) REVERT: M 20 ASP cc_start: 0.7637 (m-30) cc_final: 0.7399 (m-30) REVERT: M 36 ARG cc_start: 0.8619 (ptm-80) cc_final: 0.8412 (ptm160) REVERT: M 252 GLN cc_start: 0.9144 (mt0) cc_final: 0.8904 (mt0) REVERT: N 9 LYS cc_start: 0.8727 (ttpp) cc_final: 0.8200 (tttm) REVERT: N 42 GLU cc_start: 0.8200 (pp20) cc_final: 0.7923 (pp20) REVERT: N 193 ILE cc_start: 0.8924 (mm) cc_final: 0.8610 (tp) REVERT: N 218 TYR cc_start: 0.8815 (m-80) cc_final: 0.8351 (m-80) REVERT: O 80 LEU cc_start: 0.8684 (mt) cc_final: 0.8352 (mp) REVERT: P 16 GLN cc_start: 0.8461 (tp40) cc_final: 0.8167 (tp40) REVERT: P 93 LYS cc_start: 0.9122 (mtmt) cc_final: 0.8887 (mtmt) REVERT: P 109 ASP cc_start: 0.8224 (OUTLIER) cc_final: 0.7969 (p0) REVERT: P 235 GLN cc_start: 0.8195 (tm-30) cc_final: 0.7753 (tm-30) REVERT: R 43 ASP cc_start: 0.8044 (OUTLIER) cc_final: 0.7734 (p0) REVERT: R 185 GLU cc_start: 0.7911 (tt0) cc_final: 0.7385 (tp30) REVERT: R 218 TYR cc_start: 0.9226 (m-80) cc_final: 0.8837 (m-80) REVERT: R 228 GLU cc_start: 0.6816 (tm-30) cc_final: 0.6509 (tm-30) REVERT: R 253 MET cc_start: 0.8729 (ptp) cc_final: 0.8453 (ptp) REVERT: S 175 LEU cc_start: 0.8566 (OUTLIER) cc_final: 0.8140 (pp) REVERT: T 241 GLU cc_start: 0.8403 (mt-10) cc_final: 0.8157 (mt-10) REVERT: T 256 LYS cc_start: 0.9231 (tppt) cc_final: 0.8905 (tppt) REVERT: U 36 ARG cc_start: 0.7721 (ptt90) cc_final: 0.7446 (ptm160) REVERT: a 231 MET cc_start: 0.8631 (OUTLIER) cc_final: 0.7918 (mpp) REVERT: b 54 ARG cc_start: 0.8559 (mtt90) cc_final: 0.6133 (mmt180) REVERT: b 87 TRP cc_start: 0.8286 (m100) cc_final: 0.7596 (m100) REVERT: b 230 GLN cc_start: 0.8758 (mm-40) cc_final: 0.8362 (mm110) REVERT: c 28 ASN cc_start: 0.8729 (OUTLIER) cc_final: 0.8475 (p0) REVERT: d 65 ASP cc_start: 0.7866 (p0) cc_final: 0.7429 (p0) REVERT: d 134 GLU cc_start: 0.6208 (mp0) cc_final: 0.5987 (mp0) REVERT: d 230 GLN cc_start: 0.8369 (mm-40) cc_final: 0.8098 (mp10) REVERT: e 18 GLN cc_start: 0.8375 (tt0) cc_final: 0.8140 (tt0) REVERT: e 215 GLU cc_start: 0.7840 (tm-30) cc_final: 0.7496 (tm-30) REVERT: V 38 ARG cc_start: 0.8211 (ptm160) cc_final: 0.7898 (ptt180) REVERT: V 90 ASN cc_start: 0.8450 (m-40) cc_final: 0.8247 (m-40) REVERT: V 175 LEU cc_start: 0.8084 (OUTLIER) cc_final: 0.7648 (pp) REVERT: V 229 GLU cc_start: 0.7984 (mm-30) cc_final: 0.7749 (mm-30) REVERT: X 123 ASP cc_start: 0.7655 (p0) cc_final: 0.7373 (p0) REVERT: X 137 GLN cc_start: 0.6865 (tp40) cc_final: 0.6401 (mp10) REVERT: X 241 GLU cc_start: 0.8536 (mt-10) cc_final: 0.8326 (mt-10) REVERT: DA 93 PHE cc_start: 0.8347 (m-10) cc_final: 0.7251 (m-10) REVERT: DA 114 MET cc_start: 0.8413 (mpp) cc_final: 0.7619 (mpp) REVERT: DA 196 MET cc_start: 0.3881 (mmm) cc_final: 0.3158 (mmm) REVERT: DA 250 THR cc_start: 0.5076 (OUTLIER) cc_final: 0.4599 (m) REVERT: DA 329 GLN cc_start: 0.8076 (pp30) cc_final: 0.7791 (pp30) REVERT: DA 371 GLU cc_start: 0.8355 (OUTLIER) cc_final: 0.7480 (mp0) REVERT: DB 18 ASP cc_start: 0.8125 (m-30) cc_final: 0.7776 (m-30) REVERT: DB 57 ILE cc_start: 0.9495 (OUTLIER) cc_final: 0.9222 (mp) REVERT: DB 156 ILE cc_start: 0.6792 (OUTLIER) cc_final: 0.6520 (mm) REVERT: DC 196 MET cc_start: 0.2065 (mmp) cc_final: 0.1862 (mmp) REVERT: DC 267 MET cc_start: 0.7349 (ppp) cc_final: 0.6889 (ppp) REVERT: DC 332 ASN cc_start: 0.8860 (OUTLIER) cc_final: 0.8509 (p0) REVERT: DC 375 MET cc_start: 0.8418 (ttp) cc_final: 0.7989 (ttp) REVERT: DE 57 ILE cc_start: 0.9110 (OUTLIER) cc_final: 0.8856 (pt) REVERT: DE 213 HIS cc_start: 0.6452 (t-90) cc_final: 0.6238 (t70) REVERT: DE 267 MET cc_start: 0.5078 (pmm) cc_final: 0.3966 (tpp) REVERT: DE 284 TYR cc_start: 0.5056 (p90) cc_final: 0.4702 (p90) REVERT: DE 324 GLU cc_start: 0.8505 (mp0) cc_final: 0.8116 (mp0) REVERT: DE 401 ASN cc_start: 0.8573 (m-40) cc_final: 0.8318 (m110) REVERT: DF 47 LYS cc_start: 0.7514 (mmmt) cc_final: 0.7243 (mmmm) REVERT: DF 284 TYR cc_start: 0.6934 (p90) cc_final: 0.6469 (p90) REVERT: DG 47 LYS cc_start: 0.8573 (mtpt) cc_final: 0.8097 (mtpt) REVERT: DG 84 ARG cc_start: 0.6411 (ttt-90) cc_final: 0.5883 (ttp80) REVERT: DG 114 MET cc_start: 0.8074 (mmp) cc_final: 0.7457 (mmt) REVERT: DH 187 TYR cc_start: 0.5204 (m-80) cc_final: 0.4819 (m-80) REVERT: DH 206 ASN cc_start: 0.3845 (m-40) cc_final: 0.3306 (p0) REVERT: DJ 41 ASP cc_start: 0.7800 (p0) cc_final: 0.7542 (p0) REVERT: DJ 47 LYS cc_start: 0.8758 (mtpp) cc_final: 0.8211 (mtmm) REVERT: DJ 396 LEU cc_start: 0.9387 (OUTLIER) cc_final: 0.9177 (tt) REVERT: DK 5 GLN cc_start: 0.7751 (OUTLIER) cc_final: 0.7377 (mp10) REVERT: DK 10 LEU cc_start: 0.8792 (OUTLIER) cc_final: 0.8353 (mm) REVERT: DK 96 ARG cc_start: 0.6867 (tmm160) cc_final: 0.5830 (tmm160) REVERT: DK 300 VAL cc_start: 0.7312 (OUTLIER) cc_final: 0.6826 (p) REVERT: DK 310 GLN cc_start: 0.2999 (OUTLIER) cc_final: 0.2370 (tp40) REVERT: DK 334 TRP cc_start: 0.7146 (m-90) cc_final: 0.6551 (m-90) REVERT: DK 375 MET cc_start: 0.7655 (OUTLIER) cc_final: 0.7332 (tmm) REVERT: DK 380 ARG cc_start: 0.8540 (mmt180) cc_final: 0.7934 (mmt180) REVERT: DK 390 LYS cc_start: 0.7081 (tptt) cc_final: 0.6774 (mmtt) outliers start: 400 outliers final: 324 residues processed: 2082 average time/residue: 0.8337 time to fit residues: 2960.9819 Evaluate side-chains 2150 residues out of total 9580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 349 poor density : 1801 time to evaluate : 7.517 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 13 ASP Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 105 VAL Chi-restraints excluded: chain A residue 115 THR Chi-restraints excluded: chain A residue 176 THR Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain A residue 233 MET Chi-restraints excluded: chain A residue 248 SER Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 181 ASP Chi-restraints excluded: chain B residue 190 ASN Chi-restraints excluded: chain B residue 228 GLU Chi-restraints excluded: chain B residue 241 GLU Chi-restraints excluded: chain B residue 251 ASP Chi-restraints excluded: chain B residue 258 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 97 ILE Chi-restraints excluded: chain C residue 105 VAL Chi-restraints excluded: chain C residue 194 GLU Chi-restraints excluded: chain C residue 196 GLN Chi-restraints excluded: chain D residue 60 THR Chi-restraints excluded: chain D residue 78 GLU Chi-restraints excluded: chain D residue 85 ASN Chi-restraints excluded: chain D residue 97 ILE Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain D residue 157 VAL Chi-restraints excluded: chain D residue 185 GLU Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain E residue 119 SER Chi-restraints excluded: chain E residue 141 THR Chi-restraints excluded: chain E residue 150 THR Chi-restraints excluded: chain E residue 157 VAL Chi-restraints excluded: chain E residue 245 LYS Chi-restraints excluded: chain F residue 129 VAL Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 157 VAL Chi-restraints excluded: chain F residue 174 ASN Chi-restraints excluded: chain F residue 177 THR Chi-restraints excluded: chain F residue 228 GLU Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 106 MET Chi-restraints excluded: chain G residue 157 VAL Chi-restraints excluded: chain G residue 253 MET Chi-restraints excluded: chain H residue 42 GLU Chi-restraints excluded: chain H residue 148 SER Chi-restraints excluded: chain H residue 154 ASP Chi-restraints excluded: chain H residue 157 VAL Chi-restraints excluded: chain H residue 175 LEU Chi-restraints excluded: chain H residue 194 GLU Chi-restraints excluded: chain H residue 203 GLU Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 43 ASP Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 174 ASN Chi-restraints excluded: chain I residue 186 SER Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 93 LYS Chi-restraints excluded: chain J residue 115 THR Chi-restraints excluded: chain J residue 150 THR Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 194 GLU Chi-restraints excluded: chain J residue 241 GLU Chi-restraints excluded: chain K residue 42 GLU Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain K residue 154 ASP Chi-restraints excluded: chain K residue 156 VAL Chi-restraints excluded: chain K residue 175 LEU Chi-restraints excluded: chain K residue 228 GLU Chi-restraints excluded: chain L residue 70 THR Chi-restraints excluded: chain L residue 100 GLN Chi-restraints excluded: chain L residue 160 THR Chi-restraints excluded: chain L residue 168 VAL Chi-restraints excluded: chain L residue 177 THR Chi-restraints excluded: chain L residue 185 GLU Chi-restraints excluded: chain M residue 57 SER Chi-restraints excluded: chain M residue 125 ASN Chi-restraints excluded: chain M residue 141 THR Chi-restraints excluded: chain M residue 157 VAL Chi-restraints excluded: chain M residue 181 ASP Chi-restraints excluded: chain M residue 194 GLU Chi-restraints excluded: chain M residue 258 THR Chi-restraints excluded: chain N residue 70 THR Chi-restraints excluded: chain N residue 124 GLN Chi-restraints excluded: chain N residue 154 ASP Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 157 VAL Chi-restraints excluded: chain N residue 202 ASN Chi-restraints excluded: chain N residue 260 LEU Chi-restraints excluded: chain O residue 43 ASP Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 75 VAL Chi-restraints excluded: chain O residue 107 LEU Chi-restraints excluded: chain O residue 137 GLN Chi-restraints excluded: chain O residue 154 ASP Chi-restraints excluded: chain O residue 156 VAL Chi-restraints excluded: chain O residue 157 VAL Chi-restraints excluded: chain O residue 181 ASP Chi-restraints excluded: chain P residue 3 SER Chi-restraints excluded: chain P residue 48 THR Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 77 THR Chi-restraints excluded: chain P residue 106 MET Chi-restraints excluded: chain P residue 109 ASP Chi-restraints excluded: chain P residue 111 THR Chi-restraints excluded: chain P residue 150 THR Chi-restraints excluded: chain P residue 154 ASP Chi-restraints excluded: chain P residue 159 VAL Chi-restraints excluded: chain P residue 160 THR Chi-restraints excluded: chain P residue 168 VAL Chi-restraints excluded: chain P residue 189 GLU Chi-restraints excluded: chain Q residue 4 SER Chi-restraints excluded: chain Q residue 77 THR Chi-restraints excluded: chain Q residue 109 ASP Chi-restraints excluded: chain Q residue 149 ILE Chi-restraints excluded: chain Q residue 150 THR Chi-restraints excluded: chain Q residue 157 VAL Chi-restraints excluded: chain Q residue 194 GLU Chi-restraints excluded: chain Q residue 195 THR Chi-restraints excluded: chain Q residue 244 SER Chi-restraints excluded: chain Q residue 248 SER Chi-restraints excluded: chain R residue 43 ASP Chi-restraints excluded: chain R residue 66 LEU Chi-restraints excluded: chain R residue 77 THR Chi-restraints excluded: chain R residue 105 VAL Chi-restraints excluded: chain R residue 149 ILE Chi-restraints excluded: chain R residue 156 VAL Chi-restraints excluded: chain R residue 159 VAL Chi-restraints excluded: chain R residue 173 LEU Chi-restraints excluded: chain R residue 194 GLU Chi-restraints excluded: chain R residue 242 ILE Chi-restraints excluded: chain S residue 95 VAL Chi-restraints excluded: chain S residue 109 ASP Chi-restraints excluded: chain S residue 150 THR Chi-restraints excluded: chain S residue 169 GLN Chi-restraints excluded: chain S residue 175 LEU Chi-restraints excluded: chain S residue 181 ASP Chi-restraints excluded: chain S residue 194 GLU Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 233 MET Chi-restraints excluded: chain S residue 244 SER Chi-restraints excluded: chain T residue 43 ASP Chi-restraints excluded: chain T residue 100 GLN Chi-restraints excluded: chain T residue 141 THR Chi-restraints excluded: chain T residue 156 VAL Chi-restraints excluded: chain T residue 177 THR Chi-restraints excluded: chain T residue 181 ASP Chi-restraints excluded: chain T residue 205 THR Chi-restraints excluded: chain T residue 254 LEU Chi-restraints excluded: chain U residue 43 ASP Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 121 GLN Chi-restraints excluded: chain U residue 157 VAL Chi-restraints excluded: chain U residue 168 VAL Chi-restraints excluded: chain U residue 205 THR Chi-restraints excluded: chain U residue 209 ASN Chi-restraints excluded: chain U residue 233 MET Chi-restraints excluded: chain U residue 248 SER Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 49 LEU Chi-restraints excluded: chain a residue 105 ILE Chi-restraints excluded: chain a residue 137 ILE Chi-restraints excluded: chain a residue 163 LEU Chi-restraints excluded: chain a residue 231 MET Chi-restraints excluded: chain a residue 234 ILE Chi-restraints excluded: chain b residue 58 THR Chi-restraints excluded: chain b residue 127 ILE Chi-restraints excluded: chain b residue 155 VAL Chi-restraints excluded: chain b residue 182 THR Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 202 MET Chi-restraints excluded: chain b residue 206 LEU Chi-restraints excluded: chain c residue 7 THR Chi-restraints excluded: chain c residue 28 ASN Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 51 LEU Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 100 THR Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 176 ASP Chi-restraints excluded: chain c residue 192 VAL Chi-restraints excluded: chain d residue 31 THR Chi-restraints excluded: chain d residue 58 THR Chi-restraints excluded: chain d residue 70 GLN Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 115 ILE Chi-restraints excluded: chain d residue 143 ILE Chi-restraints excluded: chain d residue 170 GLU Chi-restraints excluded: chain d residue 184 GLU Chi-restraints excluded: chain d residue 192 VAL Chi-restraints excluded: chain d residue 235 THR Chi-restraints excluded: chain e residue 155 VAL Chi-restraints excluded: chain e residue 163 LEU Chi-restraints excluded: chain e residue 182 THR Chi-restraints excluded: chain e residue 201 ILE Chi-restraints excluded: chain e residue 206 LEU Chi-restraints excluded: chain e residue 237 VAL Chi-restraints excluded: chain V residue 78 GLU Chi-restraints excluded: chain V residue 89 THR Chi-restraints excluded: chain V residue 115 THR Chi-restraints excluded: chain V residue 157 VAL Chi-restraints excluded: chain V residue 168 VAL Chi-restraints excluded: chain V residue 175 LEU Chi-restraints excluded: chain V residue 181 ASP Chi-restraints excluded: chain V residue 185 GLU Chi-restraints excluded: chain V residue 195 THR Chi-restraints excluded: chain V residue 202 ASN Chi-restraints excluded: chain V residue 233 MET Chi-restraints excluded: chain W residue 48 THR Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain W residue 92 SER Chi-restraints excluded: chain W residue 151 ILE Chi-restraints excluded: chain W residue 202 ASN Chi-restraints excluded: chain W residue 244 SER Chi-restraints excluded: chain W residue 254 LEU Chi-restraints excluded: chain X residue 12 LEU Chi-restraints excluded: chain X residue 45 LEU Chi-restraints excluded: chain X residue 66 LEU Chi-restraints excluded: chain X residue 70 THR Chi-restraints excluded: chain X residue 75 VAL Chi-restraints excluded: chain X residue 78 GLU Chi-restraints excluded: chain X residue 92 SER Chi-restraints excluded: chain X residue 156 VAL Chi-restraints excluded: chain X residue 159 VAL Chi-restraints excluded: chain X residue 168 VAL Chi-restraints excluded: chain X residue 176 THR Chi-restraints excluded: chain X residue 185 GLU Chi-restraints excluded: chain X residue 186 SER Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain X residue 258 THR Chi-restraints excluded: chain DA residue 17 LEU Chi-restraints excluded: chain DA residue 36 THR Chi-restraints excluded: chain DA residue 52 VAL Chi-restraints excluded: chain DA residue 89 ASN Chi-restraints excluded: chain DA residue 108 LEU Chi-restraints excluded: chain DA residue 156 ILE Chi-restraints excluded: chain DA residue 250 THR Chi-restraints excluded: chain DA residue 251 ILE Chi-restraints excluded: chain DA residue 292 TYR Chi-restraints excluded: chain DA residue 322 ASN Chi-restraints excluded: chain DA residue 332 ASN Chi-restraints excluded: chain DA residue 367 ASP Chi-restraints excluded: chain DA residue 371 GLU Chi-restraints excluded: chain DA residue 388 THR Chi-restraints excluded: chain DA residue 402 LEU Chi-restraints excluded: chain DB residue 26 ASN Chi-restraints excluded: chain DB residue 57 ILE Chi-restraints excluded: chain DB residue 60 ASP Chi-restraints excluded: chain DB residue 62 THR Chi-restraints excluded: chain DB residue 65 THR Chi-restraints excluded: chain DB residue 69 THR Chi-restraints excluded: chain DB residue 156 ILE Chi-restraints excluded: chain DB residue 183 THR Chi-restraints excluded: chain DB residue 244 VAL Chi-restraints excluded: chain DB residue 261 LEU Chi-restraints excluded: chain DB residue 267 MET Chi-restraints excluded: chain DB residue 279 THR Chi-restraints excluded: chain DB residue 375 MET Chi-restraints excluded: chain DB residue 388 THR Chi-restraints excluded: chain DB residue 394 GLN Chi-restraints excluded: chain DC residue 42 MET Chi-restraints excluded: chain DC residue 168 THR Chi-restraints excluded: chain DC residue 171 SER Chi-restraints excluded: chain DC residue 172 VAL Chi-restraints excluded: chain DC residue 198 VAL Chi-restraints excluded: chain DC residue 217 ASP Chi-restraints excluded: chain DC residue 332 ASN Chi-restraints excluded: chain DC residue 387 GLN Chi-restraints excluded: chain DD residue 18 ASP Chi-restraints excluded: chain DD residue 52 VAL Chi-restraints excluded: chain DD residue 69 THR Chi-restraints excluded: chain DD residue 183 THR Chi-restraints excluded: chain DD residue 201 VAL Chi-restraints excluded: chain DD residue 247 THR Chi-restraints excluded: chain DD residue 331 ASP Chi-restraints excluded: chain DD residue 332 ASN Chi-restraints excluded: chain DD residue 395 ILE Chi-restraints excluded: chain DE residue 2 SER Chi-restraints excluded: chain DE residue 57 ILE Chi-restraints excluded: chain DE residue 69 THR Chi-restraints excluded: chain DE residue 91 SER Chi-restraints excluded: chain DE residue 95 SER Chi-restraints excluded: chain DE residue 122 THR Chi-restraints excluded: chain DE residue 275 ASN Chi-restraints excluded: chain DE residue 295 ASN Chi-restraints excluded: chain DE residue 332 ASN Chi-restraints excluded: chain DE residue 345 LEU Chi-restraints excluded: chain DE residue 347 THR Chi-restraints excluded: chain DE residue 350 SER Chi-restraints excluded: chain DF residue 52 VAL Chi-restraints excluded: chain DF residue 119 TYR Chi-restraints excluded: chain DF residue 143 LEU Chi-restraints excluded: chain DF residue 151 THR Chi-restraints excluded: chain DF residue 212 THR Chi-restraints excluded: chain DF residue 250 THR Chi-restraints excluded: chain DF residue 331 ASP Chi-restraints excluded: chain DF residue 389 ILE Chi-restraints excluded: chain DF residue 395 ILE Chi-restraints excluded: chain DG residue 18 ASP Chi-restraints excluded: chain DG residue 48 VAL Chi-restraints excluded: chain DG residue 63 ASP Chi-restraints excluded: chain DG residue 85 LEU Chi-restraints excluded: chain DG residue 154 MET Chi-restraints excluded: chain DG residue 229 THR Chi-restraints excluded: chain DG residue 279 THR Chi-restraints excluded: chain DG residue 300 VAL Chi-restraints excluded: chain DG residue 342 VAL Chi-restraints excluded: chain DG residue 368 LEU Chi-restraints excluded: chain DH residue 17 LEU Chi-restraints excluded: chain DH residue 52 VAL Chi-restraints excluded: chain DH residue 128 ILE Chi-restraints excluded: chain DH residue 143 LEU Chi-restraints excluded: chain DH residue 144 MET Chi-restraints excluded: chain DH residue 161 THR Chi-restraints excluded: chain DH residue 168 THR Chi-restraints excluded: chain DH residue 250 THR Chi-restraints excluded: chain DH residue 315 ILE Chi-restraints excluded: chain DH residue 375 MET Chi-restraints excluded: chain DI residue 41 ASP Chi-restraints excluded: chain DI residue 48 VAL Chi-restraints excluded: chain DI residue 185 THR Chi-restraints excluded: chain DI residue 300 VAL Chi-restraints excluded: chain DI residue 342 VAL Chi-restraints excluded: chain DI residue 361 LEU Chi-restraints excluded: chain DI residue 391 THR Chi-restraints excluded: chain DJ residue 48 VAL Chi-restraints excluded: chain DJ residue 54 VAL Chi-restraints excluded: chain DJ residue 210 VAL Chi-restraints excluded: chain DJ residue 262 SER Chi-restraints excluded: chain DJ residue 288 ASP Chi-restraints excluded: chain DJ residue 300 VAL Chi-restraints excluded: chain DJ residue 331 ASP Chi-restraints excluded: chain DJ residue 389 ILE Chi-restraints excluded: chain DJ residue 395 ILE Chi-restraints excluded: chain DJ residue 396 LEU Chi-restraints excluded: chain DK residue 5 GLN Chi-restraints excluded: chain DK residue 10 LEU Chi-restraints excluded: chain DK residue 17 LEU Chi-restraints excluded: chain DK residue 156 ILE Chi-restraints excluded: chain DK residue 194 HIS Chi-restraints excluded: chain DK residue 300 VAL Chi-restraints excluded: chain DK residue 310 GLN Chi-restraints excluded: chain DK residue 375 MET Chi-restraints excluded: chain DK residue 389 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1169 random chunks: chunk 689 optimal weight: 6.9990 chunk 1110 optimal weight: 9.9990 chunk 677 optimal weight: 0.7980 chunk 526 optimal weight: 0.7980 chunk 771 optimal weight: 0.6980 chunk 1164 optimal weight: 9.9990 chunk 1071 optimal weight: 20.0000 chunk 927 optimal weight: 0.9990 chunk 96 optimal weight: 0.0970 chunk 716 optimal weight: 0.1980 chunk 568 optimal weight: 2.9990 overall best weight: 0.5178 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 255 GLN C 243 ASN D 90 ASN D 121 GLN D 162 GLN ** D 180 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 90 ASN ** J 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 67 GLN L 90 ASN N 235 GLN O 137 GLN Q 121 GLN S 235 GLN ** b 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 28 ASN ** c 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 106 GLN e 28 ASN V 202 ASN W 255 GLN X 85 ASN X 252 GLN DA 381 ASN ** DB 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DD 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DD 293 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DE 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DE 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DE 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DH 338 GLN ** DH 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DI 314 GLN ** DJ 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8204 moved from start: 0.2689 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.056 88867 Z= 0.162 Angle : 0.554 13.872 120940 Z= 0.284 Chirality : 0.041 0.293 14275 Planarity : 0.003 0.061 16247 Dihedral : 4.452 58.800 12466 Min Nonbonded Distance : 2.005 Molprobity Statistics. All-atom Clashscore : 10.33 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.85 % Favored : 96.14 % Rotamer: Outliers : 3.34 % Allowed : 18.92 % Favored : 77.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.63 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.66 (0.08), residues: 11724 helix: 3.80 (0.10), residues: 2428 sheet: -0.40 (0.10), residues: 2808 loop : -0.47 (0.08), residues: 6488 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP O 6 HIS 0.003 0.000 HIS I 81 PHE 0.021 0.001 PHE c 227 TYR 0.020 0.001 TYRDK 304 ARG 0.014 0.001 ARG R 50 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23448 Ramachandran restraints generated. 11724 Oldfield, 0 Emsley, 11724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23448 Ramachandran restraints generated. 11724 Oldfield, 0 Emsley, 11724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2204 residues out of total 9580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 320 poor density : 1884 time to evaluate : 7.578 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: A 9 LYS cc_start: 0.8920 (ttmm) cc_final: 0.8600 (ttmm) REVERT: A 189 GLU cc_start: 0.8080 (mp0) cc_final: 0.7787 (mp0) REVERT: A 192 TYR cc_start: 0.9152 (m-80) cc_final: 0.8928 (m-80) REVERT: A 218 TYR cc_start: 0.8520 (m-10) cc_final: 0.8267 (m-10) REVERT: B 93 LYS cc_start: 0.9053 (mmmm) cc_final: 0.8783 (mmmm) REVERT: B 94 ASP cc_start: 0.7569 (m-30) cc_final: 0.7011 (m-30) REVERT: B 140 ILE cc_start: 0.8350 (mm) cc_final: 0.7968 (mm) REVERT: B 255 GLN cc_start: 0.8514 (tm130) cc_final: 0.8057 (tp40) REVERT: B 259 GLN cc_start: 0.8542 (mm-40) cc_final: 0.8254 (mm-40) REVERT: D 38 ARG cc_start: 0.8125 (ttp-170) cc_final: 0.7790 (ttp80) REVERT: D 50 ARG cc_start: 0.8847 (mtp180) cc_final: 0.8537 (mtp85) REVERT: D 78 GLU cc_start: 0.7366 (OUTLIER) cc_final: 0.6995 (pt0) REVERT: D 121 GLN cc_start: 0.8410 (OUTLIER) cc_final: 0.8033 (mm-40) REVERT: E 9 LYS cc_start: 0.9041 (mtpt) cc_final: 0.8681 (mtpt) REVERT: E 26 LEU cc_start: 0.9404 (OUTLIER) cc_final: 0.8871 (tt) REVERT: E 106 MET cc_start: 0.8277 (ttt) cc_final: 0.8037 (tpp) REVERT: E 123 ASP cc_start: 0.7873 (p0) cc_final: 0.7539 (p0) REVERT: F 64 SER cc_start: 0.8826 (t) cc_final: 0.8543 (p) REVERT: F 174 ASN cc_start: 0.8459 (OUTLIER) cc_final: 0.7980 (m-40) REVERT: F 180 ASN cc_start: 0.8193 (t0) cc_final: 0.7808 (t0) REVERT: F 255 GLN cc_start: 0.9111 (tm-30) cc_final: 0.8492 (tm-30) REVERT: F 256 LYS cc_start: 0.9111 (tppt) cc_final: 0.8851 (tppt) REVERT: G 75 VAL cc_start: 0.8693 (OUTLIER) cc_final: 0.8426 (m) REVERT: G 135 GLN cc_start: 0.7528 (pt0) cc_final: 0.7300 (pp30) REVERT: G 240 TYR cc_start: 0.8967 (t80) cc_final: 0.8527 (t80) REVERT: H 9 LYS cc_start: 0.8821 (ttpp) cc_final: 0.8576 (tttp) REVERT: H 38 ARG cc_start: 0.8656 (ptm-80) cc_final: 0.8144 (ptm-80) REVERT: H 218 TYR cc_start: 0.8863 (m-80) cc_final: 0.8520 (m-80) REVERT: H 245 LYS cc_start: 0.8712 (mmmt) cc_final: 0.8401 (mmmm) REVERT: H 255 GLN cc_start: 0.8824 (tt0) cc_final: 0.8330 (tm-30) REVERT: I 38 ARG cc_start: 0.8145 (ptm-80) cc_final: 0.7849 (ttp-110) REVERT: I 109 ASP cc_start: 0.7789 (p0) cc_final: 0.7413 (p0) REVERT: I 232 ASN cc_start: 0.8529 (m-40) cc_final: 0.8204 (m110) REVERT: I 248 SER cc_start: 0.9389 (t) cc_final: 0.9117 (p) REVERT: J 123 ASP cc_start: 0.8301 (p0) cc_final: 0.7886 (p0) REVERT: J 203 GLU cc_start: 0.7490 (mm-30) cc_final: 0.7254 (mm-30) REVERT: K 9 LYS cc_start: 0.8710 (ttmt) cc_final: 0.8383 (ttpp) REVERT: K 114 TYR cc_start: 0.8835 (m-80) cc_final: 0.8333 (m-80) REVERT: K 194 GLU cc_start: 0.8207 (tm-30) cc_final: 0.7888 (tm-30) REVERT: K 241 GLU cc_start: 0.7079 (tt0) cc_final: 0.6824 (tt0) REVERT: K 255 GLN cc_start: 0.8976 (tm-30) cc_final: 0.8460 (tm-30) REVERT: K 256 LYS cc_start: 0.9200 (tptt) cc_final: 0.8945 (tptt) REVERT: L 93 LYS cc_start: 0.9138 (mtmm) cc_final: 0.8898 (mtmm) REVERT: L 160 THR cc_start: 0.9075 (OUTLIER) cc_final: 0.8643 (p) REVERT: L 185 GLU cc_start: 0.7793 (OUTLIER) cc_final: 0.6910 (tp30) REVERT: L 245 LYS cc_start: 0.8981 (ttmm) cc_final: 0.8778 (ttmm) REVERT: M 218 TYR cc_start: 0.8662 (m-80) cc_final: 0.8307 (m-80) REVERT: M 252 GLN cc_start: 0.9139 (mt0) cc_final: 0.8909 (mt0) REVERT: N 42 GLU cc_start: 0.8134 (pp20) cc_final: 0.7869 (pp20) REVERT: N 193 ILE cc_start: 0.8764 (mm) cc_final: 0.8495 (tp) REVERT: O 42 GLU cc_start: 0.7444 (OUTLIER) cc_final: 0.6939 (tt0) REVERT: P 16 GLN cc_start: 0.8410 (tp40) cc_final: 0.8100 (tp40) REVERT: P 93 LYS cc_start: 0.9095 (mtmt) cc_final: 0.8807 (mtmm) REVERT: P 109 ASP cc_start: 0.8197 (OUTLIER) cc_final: 0.7955 (p0) REVERT: P 235 GLN cc_start: 0.8003 (tm-30) cc_final: 0.7586 (tm-30) REVERT: P 256 LYS cc_start: 0.9226 (tppt) cc_final: 0.8908 (tppt) REVERT: R 18 ASN cc_start: 0.8995 (t0) cc_final: 0.8737 (t0) REVERT: R 43 ASP cc_start: 0.7950 (OUTLIER) cc_final: 0.7659 (p0) REVERT: R 185 GLU cc_start: 0.7871 (tt0) cc_final: 0.7360 (tp30) REVERT: R 218 TYR cc_start: 0.9210 (m-80) cc_final: 0.8861 (m-80) REVERT: S 175 LEU cc_start: 0.8428 (OUTLIER) cc_final: 0.7990 (pp) REVERT: T 241 GLU cc_start: 0.8343 (mt-10) cc_final: 0.8102 (mt-10) REVERT: T 256 LYS cc_start: 0.9221 (tppt) cc_final: 0.8874 (tppt) REVERT: U 36 ARG cc_start: 0.7669 (ptt90) cc_final: 0.7416 (ptm160) REVERT: a 231 MET cc_start: 0.8523 (OUTLIER) cc_final: 0.7862 (mpp) REVERT: b 54 ARG cc_start: 0.8463 (mtt90) cc_final: 0.6013 (mmt180) REVERT: b 87 TRP cc_start: 0.8174 (m100) cc_final: 0.7536 (m100) REVERT: c 28 ASN cc_start: 0.8611 (OUTLIER) cc_final: 0.8316 (p0) REVERT: c 231 MET cc_start: 0.7951 (mpp) cc_final: 0.7485 (mpp) REVERT: c 232 LYS cc_start: 0.9251 (tptp) cc_final: 0.8877 (tppt) REVERT: d 65 ASP cc_start: 0.7779 (p0) cc_final: 0.7345 (p0) REVERT: d 134 GLU cc_start: 0.6304 (mp0) cc_final: 0.6066 (mp0) REVERT: d 230 GLN cc_start: 0.8293 (mm-40) cc_final: 0.8006 (mp10) REVERT: e 215 GLU cc_start: 0.7653 (tm-30) cc_final: 0.7079 (tm-30) REVERT: V 38 ARG cc_start: 0.7964 (ptm160) cc_final: 0.7662 (ptt180) REVERT: V 175 LEU cc_start: 0.8063 (OUTLIER) cc_final: 0.7595 (pp) REVERT: V 229 GLU cc_start: 0.7794 (mm-30) cc_final: 0.7299 (mm-30) REVERT: W 18 ASN cc_start: 0.8740 (t0) cc_final: 0.8506 (t0) REVERT: X 123 ASP cc_start: 0.7435 (p0) cc_final: 0.7108 (p0) REVERT: X 137 GLN cc_start: 0.6760 (tp40) cc_final: 0.6326 (mp10) REVERT: DA 93 PHE cc_start: 0.8376 (m-10) cc_final: 0.7669 (m-10) REVERT: DA 114 MET cc_start: 0.8248 (mpp) cc_final: 0.7601 (mpp) REVERT: DA 196 MET cc_start: 0.3845 (mmm) cc_final: 0.3129 (mmm) REVERT: DA 250 THR cc_start: 0.5038 (OUTLIER) cc_final: 0.4568 (m) REVERT: DA 329 GLN cc_start: 0.7959 (pp30) cc_final: 0.7741 (pp30) REVERT: DA 371 GLU cc_start: 0.8194 (OUTLIER) cc_final: 0.7450 (mp0) REVERT: DA 393 ASP cc_start: 0.8828 (t70) cc_final: 0.8604 (t0) REVERT: DB 18 ASP cc_start: 0.8078 (m-30) cc_final: 0.7827 (m-30) REVERT: DB 57 ILE cc_start: 0.9463 (OUTLIER) cc_final: 0.9142 (mp) REVERT: DB 156 ILE cc_start: 0.6750 (OUTLIER) cc_final: 0.6485 (mm) REVERT: DC 196 MET cc_start: 0.2091 (mmp) cc_final: 0.1746 (mmt) REVERT: DC 267 MET cc_start: 0.7443 (ppp) cc_final: 0.6949 (ppp) REVERT: DC 332 ASN cc_start: 0.8856 (OUTLIER) cc_final: 0.8512 (p0) REVERT: DC 375 MET cc_start: 0.8285 (ttp) cc_final: 0.7815 (ttp) REVERT: DD 144 MET cc_start: 0.5172 (ptt) cc_final: 0.4521 (ptt) REVERT: DE 57 ILE cc_start: 0.9095 (OUTLIER) cc_final: 0.8844 (pt) REVERT: DE 187 TYR cc_start: 0.7281 (m-80) cc_final: 0.6990 (m-80) REVERT: DE 213 HIS cc_start: 0.6567 (t-90) cc_final: 0.6344 (t70) REVERT: DE 229 THR cc_start: 0.6686 (p) cc_final: 0.6392 (t) REVERT: DE 284 TYR cc_start: 0.5051 (p90) cc_final: 0.4711 (p90) REVERT: DE 350 SER cc_start: 0.7263 (OUTLIER) cc_final: 0.6760 (t) REVERT: DE 401 ASN cc_start: 0.8469 (m-40) cc_final: 0.8253 (m110) REVERT: DF 47 LYS cc_start: 0.7429 (mmmt) cc_final: 0.7199 (mmmm) REVERT: DF 284 TYR cc_start: 0.7251 (p90) cc_final: 0.6853 (p90) REVERT: DG 47 LYS cc_start: 0.8539 (mtpt) cc_final: 0.8064 (mtpt) REVERT: DG 84 ARG cc_start: 0.6307 (ttt-90) cc_final: 0.5838 (ttp80) REVERT: DG 114 MET cc_start: 0.8052 (mmp) cc_final: 0.7521 (mmt) REVERT: DH 187 TYR cc_start: 0.5138 (m-80) cc_final: 0.4754 (m-80) REVERT: DH 206 ASN cc_start: 0.3842 (m-40) cc_final: 0.3368 (p0) REVERT: DJ 47 LYS cc_start: 0.8735 (mtpp) cc_final: 0.8185 (mtmm) REVERT: DJ 396 LEU cc_start: 0.9305 (OUTLIER) cc_final: 0.9051 (tt) REVERT: DK 96 ARG cc_start: 0.6854 (tmm160) cc_final: 0.5737 (tmm160) REVERT: DK 300 VAL cc_start: 0.7173 (OUTLIER) cc_final: 0.6737 (p) REVERT: DK 310 GLN cc_start: 0.2983 (OUTLIER) cc_final: 0.2304 (tp40) REVERT: DK 375 MET cc_start: 0.7572 (OUTLIER) cc_final: 0.7244 (tmm) REVERT: DK 380 ARG cc_start: 0.8491 (mmt180) cc_final: 0.7870 (mmt180) REVERT: DK 390 LYS cc_start: 0.6978 (tptt) cc_final: 0.6638 (tptt) outliers start: 320 outliers final: 270 residues processed: 2085 average time/residue: 0.8029 time to fit residues: 2853.1485 Evaluate side-chains 2126 residues out of total 9580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 295 poor density : 1831 time to evaluate : 7.525 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 13 ASP Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 105 VAL Chi-restraints excluded: chain A residue 115 THR Chi-restraints excluded: chain A residue 176 THR Chi-restraints excluded: chain A residue 248 SER Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 181 ASP Chi-restraints excluded: chain B residue 190 ASN Chi-restraints excluded: chain B residue 228 GLU Chi-restraints excluded: chain B residue 251 ASP Chi-restraints excluded: chain B residue 258 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 97 ILE Chi-restraints excluded: chain C residue 105 VAL Chi-restraints excluded: chain C residue 194 GLU Chi-restraints excluded: chain C residue 205 THR Chi-restraints excluded: chain C residue 225 ASN Chi-restraints excluded: chain D residue 60 THR Chi-restraints excluded: chain D residue 78 GLU Chi-restraints excluded: chain D residue 97 ILE Chi-restraints excluded: chain D residue 121 GLN Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain D residue 157 VAL Chi-restraints excluded: chain D residue 185 GLU Chi-restraints excluded: chain D residue 194 GLU Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain E residue 119 SER Chi-restraints excluded: chain E residue 141 THR Chi-restraints excluded: chain E residue 150 THR Chi-restraints excluded: chain E residue 157 VAL Chi-restraints excluded: chain E residue 245 LYS Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 157 VAL Chi-restraints excluded: chain F residue 174 ASN Chi-restraints excluded: chain F residue 177 THR Chi-restraints excluded: chain F residue 228 GLU Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 157 VAL Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain G residue 253 MET Chi-restraints excluded: chain H residue 42 GLU Chi-restraints excluded: chain H residue 154 ASP Chi-restraints excluded: chain H residue 157 VAL Chi-restraints excluded: chain H residue 175 LEU Chi-restraints excluded: chain H residue 203 GLU Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 43 ASP Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 174 ASN Chi-restraints excluded: chain I residue 186 SER Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 93 LYS Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 194 GLU Chi-restraints excluded: chain K residue 97 ILE Chi-restraints excluded: chain K residue 154 ASP Chi-restraints excluded: chain K residue 156 VAL Chi-restraints excluded: chain K residue 175 LEU Chi-restraints excluded: chain K residue 228 GLU Chi-restraints excluded: chain L residue 70 THR Chi-restraints excluded: chain L residue 160 THR Chi-restraints excluded: chain L residue 168 VAL Chi-restraints excluded: chain L residue 177 THR Chi-restraints excluded: chain L residue 185 GLU Chi-restraints excluded: chain M residue 125 ASN Chi-restraints excluded: chain M residue 135 GLN Chi-restraints excluded: chain M residue 141 THR Chi-restraints excluded: chain M residue 169 GLN Chi-restraints excluded: chain M residue 181 ASP Chi-restraints excluded: chain M residue 194 GLU Chi-restraints excluded: chain M residue 258 THR Chi-restraints excluded: chain N residue 124 GLN Chi-restraints excluded: chain N residue 154 ASP Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 157 VAL Chi-restraints excluded: chain N residue 202 ASN Chi-restraints excluded: chain N residue 260 LEU Chi-restraints excluded: chain O residue 42 GLU Chi-restraints excluded: chain O residue 43 ASP Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 75 VAL Chi-restraints excluded: chain O residue 107 LEU Chi-restraints excluded: chain O residue 137 GLN Chi-restraints excluded: chain O residue 154 ASP Chi-restraints excluded: chain O residue 156 VAL Chi-restraints excluded: chain O residue 157 VAL Chi-restraints excluded: chain O residue 181 ASP Chi-restraints excluded: chain P residue 3 SER Chi-restraints excluded: chain P residue 48 THR Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 77 THR Chi-restraints excluded: chain P residue 106 MET Chi-restraints excluded: chain P residue 109 ASP Chi-restraints excluded: chain P residue 150 THR Chi-restraints excluded: chain P residue 154 ASP Chi-restraints excluded: chain P residue 159 VAL Chi-restraints excluded: chain P residue 160 THR Chi-restraints excluded: chain P residue 168 VAL Chi-restraints excluded: chain P residue 189 GLU Chi-restraints excluded: chain Q residue 4 SER Chi-restraints excluded: chain Q residue 109 ASP Chi-restraints excluded: chain Q residue 149 ILE Chi-restraints excluded: chain Q residue 150 THR Chi-restraints excluded: chain Q residue 157 VAL Chi-restraints excluded: chain Q residue 194 GLU Chi-restraints excluded: chain Q residue 195 THR Chi-restraints excluded: chain Q residue 244 SER Chi-restraints excluded: chain R residue 43 ASP Chi-restraints excluded: chain R residue 66 LEU Chi-restraints excluded: chain R residue 77 THR Chi-restraints excluded: chain R residue 105 VAL Chi-restraints excluded: chain R residue 149 ILE Chi-restraints excluded: chain R residue 156 VAL Chi-restraints excluded: chain R residue 159 VAL Chi-restraints excluded: chain R residue 173 LEU Chi-restraints excluded: chain R residue 194 GLU Chi-restraints excluded: chain R residue 242 ILE Chi-restraints excluded: chain S residue 95 VAL Chi-restraints excluded: chain S residue 109 ASP Chi-restraints excluded: chain S residue 175 LEU Chi-restraints excluded: chain S residue 181 ASP Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 233 MET Chi-restraints excluded: chain T residue 43 ASP Chi-restraints excluded: chain T residue 100 GLN Chi-restraints excluded: chain T residue 141 THR Chi-restraints excluded: chain T residue 156 VAL Chi-restraints excluded: chain T residue 177 THR Chi-restraints excluded: chain T residue 181 ASP Chi-restraints excluded: chain T residue 254 LEU Chi-restraints excluded: chain U residue 43 ASP Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 121 GLN Chi-restraints excluded: chain U residue 157 VAL Chi-restraints excluded: chain U residue 168 VAL Chi-restraints excluded: chain U residue 181 ASP Chi-restraints excluded: chain U residue 205 THR Chi-restraints excluded: chain U residue 209 ASN Chi-restraints excluded: chain U residue 248 SER Chi-restraints excluded: chain a residue 46 VAL Chi-restraints excluded: chain a residue 49 LEU Chi-restraints excluded: chain a residue 163 LEU Chi-restraints excluded: chain a residue 231 MET Chi-restraints excluded: chain a residue 234 ILE Chi-restraints excluded: chain b residue 58 THR Chi-restraints excluded: chain b residue 127 ILE Chi-restraints excluded: chain b residue 182 THR Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 202 MET Chi-restraints excluded: chain b residue 206 LEU Chi-restraints excluded: chain c residue 7 THR Chi-restraints excluded: chain c residue 28 ASN Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 51 LEU Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 100 THR Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 192 VAL Chi-restraints excluded: chain d residue 31 THR Chi-restraints excluded: chain d residue 58 THR Chi-restraints excluded: chain d residue 70 GLN Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 170 GLU Chi-restraints excluded: chain d residue 192 VAL Chi-restraints excluded: chain e residue 28 ASN Chi-restraints excluded: chain e residue 155 VAL Chi-restraints excluded: chain e residue 163 LEU Chi-restraints excluded: chain e residue 182 THR Chi-restraints excluded: chain e residue 188 GLU Chi-restraints excluded: chain e residue 206 LEU Chi-restraints excluded: chain V residue 78 GLU Chi-restraints excluded: chain V residue 157 VAL Chi-restraints excluded: chain V residue 168 VAL Chi-restraints excluded: chain V residue 175 LEU Chi-restraints excluded: chain V residue 181 ASP Chi-restraints excluded: chain V residue 202 ASN Chi-restraints excluded: chain V residue 233 MET Chi-restraints excluded: chain W residue 48 THR Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain W residue 105 VAL Chi-restraints excluded: chain W residue 154 ASP Chi-restraints excluded: chain W residue 244 SER Chi-restraints excluded: chain W residue 254 LEU Chi-restraints excluded: chain X residue 45 LEU Chi-restraints excluded: chain X residue 66 LEU Chi-restraints excluded: chain X residue 70 THR Chi-restraints excluded: chain X residue 75 VAL Chi-restraints excluded: chain X residue 78 GLU Chi-restraints excluded: chain X residue 92 SER Chi-restraints excluded: chain X residue 156 VAL Chi-restraints excluded: chain X residue 159 VAL Chi-restraints excluded: chain X residue 168 VAL Chi-restraints excluded: chain X residue 176 THR Chi-restraints excluded: chain X residue 185 GLU Chi-restraints excluded: chain X residue 186 SER Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain X residue 258 THR Chi-restraints excluded: chain DA residue 17 LEU Chi-restraints excluded: chain DA residue 36 THR Chi-restraints excluded: chain DA residue 52 VAL Chi-restraints excluded: chain DA residue 89 ASN Chi-restraints excluded: chain DA residue 108 LEU Chi-restraints excluded: chain DA residue 156 ILE Chi-restraints excluded: chain DA residue 250 THR Chi-restraints excluded: chain DA residue 292 TYR Chi-restraints excluded: chain DA residue 332 ASN Chi-restraints excluded: chain DA residue 367 ASP Chi-restraints excluded: chain DA residue 371 GLU Chi-restraints excluded: chain DA residue 388 THR Chi-restraints excluded: chain DA residue 402 LEU Chi-restraints excluded: chain DB residue 26 ASN Chi-restraints excluded: chain DB residue 57 ILE Chi-restraints excluded: chain DB residue 60 ASP Chi-restraints excluded: chain DB residue 65 THR Chi-restraints excluded: chain DB residue 156 ILE Chi-restraints excluded: chain DB residue 183 THR Chi-restraints excluded: chain DB residue 244 VAL Chi-restraints excluded: chain DB residue 261 LEU Chi-restraints excluded: chain DB residue 267 MET Chi-restraints excluded: chain DB residue 279 THR Chi-restraints excluded: chain DB residue 375 MET Chi-restraints excluded: chain DB residue 388 THR Chi-restraints excluded: chain DB residue 396 LEU Chi-restraints excluded: chain DC residue 42 MET Chi-restraints excluded: chain DC residue 168 THR Chi-restraints excluded: chain DC residue 171 SER Chi-restraints excluded: chain DC residue 172 VAL Chi-restraints excluded: chain DC residue 198 VAL Chi-restraints excluded: chain DC residue 217 ASP Chi-restraints excluded: chain DC residue 332 ASN Chi-restraints excluded: chain DD residue 18 ASP Chi-restraints excluded: chain DD residue 52 VAL Chi-restraints excluded: chain DD residue 183 THR Chi-restraints excluded: chain DD residue 201 VAL Chi-restraints excluded: chain DD residue 271 THR Chi-restraints excluded: chain DD residue 331 ASP Chi-restraints excluded: chain DE residue 2 SER Chi-restraints excluded: chain DE residue 57 ILE Chi-restraints excluded: chain DE residue 95 SER Chi-restraints excluded: chain DE residue 275 ASN Chi-restraints excluded: chain DE residue 295 ASN Chi-restraints excluded: chain DE residue 332 ASN Chi-restraints excluded: chain DE residue 345 LEU Chi-restraints excluded: chain DE residue 347 THR Chi-restraints excluded: chain DE residue 350 SER Chi-restraints excluded: chain DF residue 52 VAL Chi-restraints excluded: chain DF residue 119 TYR Chi-restraints excluded: chain DF residue 331 ASP Chi-restraints excluded: chain DF residue 389 ILE Chi-restraints excluded: chain DF residue 395 ILE Chi-restraints excluded: chain DG residue 18 ASP Chi-restraints excluded: chain DG residue 48 VAL Chi-restraints excluded: chain DG residue 63 ASP Chi-restraints excluded: chain DG residue 85 LEU Chi-restraints excluded: chain DG residue 154 MET Chi-restraints excluded: chain DG residue 229 THR Chi-restraints excluded: chain DG residue 279 THR Chi-restraints excluded: chain DG residue 300 VAL Chi-restraints excluded: chain DG residue 342 VAL Chi-restraints excluded: chain DH residue 17 LEU Chi-restraints excluded: chain DH residue 52 VAL Chi-restraints excluded: chain DH residue 144 MET Chi-restraints excluded: chain DH residue 161 THR Chi-restraints excluded: chain DH residue 168 THR Chi-restraints excluded: chain DH residue 250 THR Chi-restraints excluded: chain DH residue 315 ILE Chi-restraints excluded: chain DH residue 375 MET Chi-restraints excluded: chain DI residue 41 ASP Chi-restraints excluded: chain DI residue 114 MET Chi-restraints excluded: chain DI residue 185 THR Chi-restraints excluded: chain DI residue 300 VAL Chi-restraints excluded: chain DI residue 361 LEU Chi-restraints excluded: chain DI residue 402 LEU Chi-restraints excluded: chain DJ residue 48 VAL Chi-restraints excluded: chain DJ residue 54 VAL Chi-restraints excluded: chain DJ residue 210 VAL Chi-restraints excluded: chain DJ residue 262 SER Chi-restraints excluded: chain DJ residue 300 VAL Chi-restraints excluded: chain DJ residue 331 ASP Chi-restraints excluded: chain DJ residue 389 ILE Chi-restraints excluded: chain DJ residue 395 ILE Chi-restraints excluded: chain DJ residue 396 LEU Chi-restraints excluded: chain DK residue 17 LEU Chi-restraints excluded: chain DK residue 156 ILE Chi-restraints excluded: chain DK residue 194 HIS Chi-restraints excluded: chain DK residue 300 VAL Chi-restraints excluded: chain DK residue 310 GLN Chi-restraints excluded: chain DK residue 375 MET Chi-restraints excluded: chain DK residue 389 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1169 random chunks: chunk 736 optimal weight: 0.3980 chunk 987 optimal weight: 9.9990 chunk 284 optimal weight: 0.5980 chunk 855 optimal weight: 3.9990 chunk 136 optimal weight: 4.9990 chunk 257 optimal weight: 0.5980 chunk 928 optimal weight: 0.9980 chunk 388 optimal weight: 0.9990 chunk 953 optimal weight: 6.9990 chunk 117 optimal weight: 1.9990 chunk 171 optimal weight: 3.9990 overall best weight: 0.7182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 59 GLN D 90 ASN D 121 GLN ** D 180 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 235 GLN H 90 ASN ** I 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 90 ASN ** M 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 235 GLN ** O 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 121 GLN ** Q 259 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 28 ASN ** c 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 28 ASN ** e 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 225 ASN X 252 GLN DA 381 ASN ** DA 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DB 79 GLN ** DB 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DC 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DD 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DD 293 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DE 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DE 68 ASN ** DE 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DE 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DF 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DH 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DI 314 GLN ** DJ 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3986 r_free = 0.3986 target = 0.143742 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3387 r_free = 0.3387 target = 0.098879 restraints weight = 154710.054| |-----------------------------------------------------------------------------| r_work (start): 0.3329 rms_B_bonded: 3.34 r_work: 0.3188 rms_B_bonded: 3.34 restraints_weight: 0.5000 r_work (final): 0.3188 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8331 moved from start: 0.2694 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.408 88867 Z= 0.245 Angle : 0.677 59.200 120940 Z= 0.383 Chirality : 0.042 0.715 14275 Planarity : 0.004 0.149 16247 Dihedral : 4.423 58.731 12463 Min Nonbonded Distance : 1.820 Molprobity Statistics. All-atom Clashscore : 11.71 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.94 % Favored : 96.05 % Rotamer: Outliers : 3.31 % Allowed : 19.22 % Favored : 77.47 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 2.63 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.68 (0.08), residues: 11724 helix: 3.80 (0.10), residues: 2428 sheet: -0.44 (0.09), residues: 2976 loop : -0.42 (0.08), residues: 6320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP O 6 HIS 0.003 0.000 HIS I 81 PHE 0.020 0.001 PHEDJ 259 TYR 0.017 0.001 TYRDF 382 ARG 0.011 0.000 ARG R 50 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 40536.74 seconds wall clock time: 700 minutes 44.20 seconds (42044.20 seconds total)