Starting phenix.real_space_refine on Sun Feb 18 17:45:10 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8cwm_27026/02_2024/8cwm_27026_neut.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8cwm_27026/02_2024/8cwm_27026.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8cwm_27026/02_2024/8cwm_27026.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8cwm_27026/02_2024/8cwm_27026.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8cwm_27026/02_2024/8cwm_27026_neut.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8cwm_27026/02_2024/8cwm_27026_neut.pdb" } resolution = 3.4 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.002 sd= 0.027 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 180 5.16 5 C 85320 2.51 5 N 19620 2.21 5 O 25860 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "0 GLU 103": "OE1" <-> "OE2" Residue "0 GLU 118": "OE1" <-> "OE2" Residue "0 TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 137": "OE1" <-> "OE2" Residue "0 ASP 150": "OD1" <-> "OD2" Residue "0 TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ASP 183": "OD1" <-> "OD2" Residue "0 PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 62": "OE1" <-> "OE2" Residue "2 TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 23": "OD1" <-> "OD2" Residue "4 PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 62": "OE1" <-> "OE2" Residue "5 PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 293": "OE1" <-> "OE2" Residue "5 TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 103": "OE1" <-> "OE2" Residue "6 PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 183": "OD1" <-> "OD2" Residue "6 PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 137": "OE1" <-> "OE2" Residue "7 TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 243": "OD1" <-> "OD2" Residue "7 PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 183": "OD1" <-> "OD2" Residue "A PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 103": "OE1" <-> "OE2" Residue "B TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 150": "OD1" <-> "OD2" Residue "B TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 62": "OE1" <-> "OE2" Residue "C TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 118": "OE1" <-> "OE2" Residue "C TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 127": "OE1" <-> "OE2" Residue "C ASP 150": "OD1" <-> "OD2" Residue "C TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 183": "OD1" <-> "OD2" Residue "C PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 243": "OD1" <-> "OD2" Residue "C GLU 293": "OE1" <-> "OE2" Residue "C TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 62": "OE1" <-> "OE2" Residue "D TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 137": "OE1" <-> "OE2" Residue "D TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 183": "OD1" <-> "OD2" Residue "D TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 150": "OD1" <-> "OD2" Residue "E TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 183": "OD1" <-> "OD2" Residue "E PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 293": "OE1" <-> "OE2" Residue "E TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 103": "OE1" <-> "OE2" Residue "F TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 293": "OE1" <-> "OE2" Residue "G TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 62": "OE1" <-> "OE2" Residue "H TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 103": "OE1" <-> "OE2" Residue "H PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 23": "OD1" <-> "OD2" Residue "I TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 103": "OE1" <-> "OE2" Residue "I PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 137": "OE1" <-> "OE2" Residue "I ASP 150": "OD1" <-> "OD2" Residue "I TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 23": "OD1" <-> "OD2" Residue "J TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 62": "OE1" <-> "OE2" Residue "J GLU 103": "OE1" <-> "OE2" Residue "J PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 103": "OE1" <-> "OE2" Residue "K TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 243": "OD1" <-> "OD2" Residue "L GLU 293": "OE1" <-> "OE2" Residue "L TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 23": "OD1" <-> "OD2" Residue "M TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 61": "OE1" <-> "OE2" Residue "M GLU 62": "OE1" <-> "OE2" Residue "M PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 118": "OE1" <-> "OE2" Residue "M TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 293": "OE1" <-> "OE2" Residue "N TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 118": "OE1" <-> "OE2" Residue "N TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 183": "OD1" <-> "OD2" Residue "N TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 103": "OE1" <-> "OE2" Residue "O TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 243": "OD1" <-> "OD2" Residue "O TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 183": "OD1" <-> "OD2" Residue "P TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 23": "OD1" <-> "OD2" Residue "Q TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 118": "OE1" <-> "OE2" Residue "Q TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 150": "OD1" <-> "OD2" Residue "Q TYR 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 127": "OE1" <-> "OE2" Residue "R TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 183": "OD1" <-> "OD2" Residue "R PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 293": "OE1" <-> "OE2" Residue "R TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 103": "OE1" <-> "OE2" Residue "T GLU 118": "OE1" <-> "OE2" Residue "T TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 150": "OD1" <-> "OD2" Residue "T TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 293": "OE1" <-> "OE2" Residue "T TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 61": "OE1" <-> "OE2" Residue "U TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 118": "OE1" <-> "OE2" Residue "U TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 127": "OE1" <-> "OE2" Residue "U TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 210": "OD1" <-> "OD2" Residue "U TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 23": "OD1" <-> "OD2" Residue "V TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 62": "OE1" <-> "OE2" Residue "V PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 150": "OD1" <-> "OD2" Residue "V TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 293": "OE1" <-> "OE2" Residue "V TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 62": "OE1" <-> "OE2" Residue "W GLU 103": "OE1" <-> "OE2" Residue "W PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 118": "OE1" <-> "OE2" Residue "W TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 137": "OE1" <-> "OE2" Residue "X TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 183": "OD1" <-> "OD2" Residue "X TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 62": "OE1" <-> "OE2" Residue "Y PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 23": "OD1" <-> "OD2" Residue "Z TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 62": "OE1" <-> "OE2" Residue "Z TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 118": "OE1" <-> "OE2" Residue "Z TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 150": "OD1" <-> "OD2" Residue "Z TYR 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 23": "OD1" <-> "OD2" Residue "a TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 118": "OE1" <-> "OE2" Residue "a TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 183": "OD1" <-> "OD2" Residue "a PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 62": "OE1" <-> "OE2" Residue "b GLU 103": "OE1" <-> "OE2" Residue "b GLU 118": "OE1" <-> "OE2" Residue "b TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 183": "OD1" <-> "OD2" Residue "b PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 23": "OD1" <-> "OD2" Residue "c TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 103": "OE1" <-> "OE2" Residue "c PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 118": "OE1" <-> "OE2" Residue "c TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 293": "OE1" <-> "OE2" Residue "d TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 293": "OE1" <-> "OE2" Residue "e TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 62": "OE1" <-> "OE2" Residue "e GLU 103": "OE1" <-> "OE2" Residue "e TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 150": "OD1" <-> "OD2" Residue "e TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 62": "OE1" <-> "OE2" Residue "f GLU 103": "OE1" <-> "OE2" Residue "f GLU 118": "OE1" <-> "OE2" Residue "f TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 150": "OD1" <-> "OD2" Residue "f TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 62": "OE1" <-> "OE2" Residue "g GLU 103": "OE1" <-> "OE2" Residue "g TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 299": "OE1" <-> "OE2" Residue "h GLU 62": "OE1" <-> "OE2" Residue "h PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 103": "OE1" <-> "OE2" Residue "h TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 137": "OE1" <-> "OE2" Residue "h TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 150": "OD1" <-> "OD2" Residue "h TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 183": "OD1" <-> "OD2" Residue "h PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 243": "OD1" <-> "OD2" Residue "h TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 62": "OE1" <-> "OE2" Residue "i PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 62": "OE1" <-> "OE2" Residue "j PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 210": "OD1" <-> "OD2" Residue "j PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 293": "OE1" <-> "OE2" Residue "k ASP 23": "OD1" <-> "OD2" Residue "k TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 150": "OD1" <-> "OD2" Residue "k TYR 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 62": "OE1" <-> "OE2" Residue "l PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 103": "OE1" <-> "OE2" Residue "l GLU 118": "OE1" <-> "OE2" Residue "l ASP 150": "OD1" <-> "OD2" Residue "l TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 210": "OD1" <-> "OD2" Residue "l PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 243": "OD1" <-> "OD2" Residue "m TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 62": "OE1" <-> "OE2" Residue "m PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 183": "OD1" <-> "OD2" Residue "m PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 23": "OD1" <-> "OD2" Residue "n TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 61": "OE1" <-> "OE2" Residue "n TYR 126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 137": "OE1" <-> "OE2" Residue "n TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 23": "OD1" <-> "OD2" Residue "o TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 62": "OE1" <-> "OE2" Residue "o PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 118": "OE1" <-> "OE2" Residue "o TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 137": "OE1" <-> "OE2" Residue "o ASP 150": "OD1" <-> "OD2" Residue "o TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 293": "OE1" <-> "OE2" Residue "o TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 150": "OD1" <-> "OD2" Residue "p TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 183": "OD1" <-> "OD2" Residue "p PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 61": "OE1" <-> "OE2" Residue "q PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 118": "OE1" <-> "OE2" Residue "q TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 103": "OE1" <-> "OE2" Residue "r PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 118": "OE1" <-> "OE2" Residue "r TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 23": "OD1" <-> "OD2" Residue "s TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 293": "OE1" <-> "OE2" Residue "t ASP 23": "OD1" <-> "OD2" Residue "t TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 62": "OE1" <-> "OE2" Residue "t GLU 103": "OE1" <-> "OE2" Residue "t GLU 118": "OE1" <-> "OE2" Residue "t TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 62": "OE1" <-> "OE2" Residue "v GLU 103": "OE1" <-> "OE2" Residue "v GLU 118": "OE1" <-> "OE2" Residue "v TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 293": "OE1" <-> "OE2" Residue "w TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 118": "OE1" <-> "OE2" Residue "w TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 293": "OE1" <-> "OE2" Residue "w TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 62": "OE1" <-> "OE2" Residue "x GLU 103": "OE1" <-> "OE2" Residue "x GLU 118": "OE1" <-> "OE2" Residue "x TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 293": "OE1" <-> "OE2" Residue "x TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y GLU 103": "OE1" <-> "OE2" Residue "y PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 150": "OD1" <-> "OD2" Residue "y TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 183": "OD1" <-> "OD2" Residue "y TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 243": "OD1" <-> "OD2" Residue "y PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y GLU 299": "OE1" <-> "OE2" Residue "z GLU 62": "OE1" <-> "OE2" Residue "z PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z GLU 118": "OE1" <-> "OE2" Residue "z TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ASP 183": "OD1" <-> "OD2" Residue "z PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.29s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 130980 Number of models: 1 Model: "" Number of chains: 60 Chain: "0" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "1" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "2" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "3" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "4" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "5" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "6" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "7" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "A" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "B" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "C" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "D" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "E" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "F" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "G" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "H" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "I" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "J" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "K" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "L" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "M" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "N" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "O" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "P" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "Q" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "R" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "S" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "T" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "U" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "V" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "W" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "X" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "Y" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "Z" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "a" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "b" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "c" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "d" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "e" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "f" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "g" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "h" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "i" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "j" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "k" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "l" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "m" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "n" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "o" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "p" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "q" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "r" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "s" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "t" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "u" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "v" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "w" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "x" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "y" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Chain: "z" Number of atoms: 2183 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2183 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 17, 'TRANS': 269} Time building chain proxies: 50.89, per 1000 atoms: 0.39 Number of scatterers: 130980 At special positions: 0 Unit cell: (149.04, 145.8, 444.96, 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 180 16.00 O 25860 8.00 N 19620 7.00 C 85320 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: 38.16 Conformation dependent library (CDL) restraints added in 16.9 seconds 34200 Ramachandran restraints generated. 17100 Oldfield, 0 Emsley, 17100 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 32400 Finding SS restraints... Secondary structure from input PDB file: 346 helices and 351 sheets defined 29.9% alpha, 28.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.73 Creating SS restraints... Processing helix chain '0' and resid 19 through 64 removed outlier: 4.093A pdb=" N ASP 0 23 " --> pdb=" O LEU 0 19 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ASN 0 44 " --> pdb=" O TYR 0 40 " (cutoff:3.500A) Processing helix chain '0' and resid 134 through 139 removed outlier: 3.903A pdb=" N LEU 0 138 " --> pdb=" O SER 0 134 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ALA 0 139 " --> pdb=" O PRO 0 135 " (cutoff:3.500A) No H-bonds generated for 'chain '0' and resid 134 through 139' Processing helix chain '0' and resid 167 through 181 Processing helix chain '0' and resid 196 through 204 Processing helix chain '0' and resid 205 through 208 removed outlier: 3.502A pdb=" N ALA 0 208 " --> pdb=" O PRO 0 205 " (cutoff:3.500A) No H-bonds generated for 'chain '0' and resid 205 through 208' Processing helix chain '0' and resid 264 through 269 Processing helix chain '1' and resid 20 through 66 removed outlier: 3.516A pdb=" N ALA 1 64 " --> pdb=" O GLY 1 60 " (cutoff:3.500A) Processing helix chain '1' and resid 136 through 140 removed outlier: 3.643A pdb=" N ALA 1 139 " --> pdb=" O SER 1 136 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ASN 1 140 " --> pdb=" O GLU 1 137 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 136 through 140' Processing helix chain '1' and resid 167 through 181 removed outlier: 3.644A pdb=" N TYR 1 177 " --> pdb=" O LEU 1 173 " (cutoff:3.500A) Processing helix chain '1' and resid 196 through 204 removed outlier: 4.848A pdb=" N GLN 1 202 " --> pdb=" O SER 1 198 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE 1 203 " --> pdb=" O SER 1 199 " (cutoff:3.500A) Processing helix chain '1' and resid 205 through 209 removed outlier: 3.600A pdb=" N HIS 1 209 " --> pdb=" O PHE 1 206 " (cutoff:3.500A) Processing helix chain '1' and resid 264 through 269 removed outlier: 4.042A pdb=" N SER 1 269 " --> pdb=" O PRO 1 265 " (cutoff:3.500A) Processing helix chain '2' and resid 20 through 66 removed outlier: 3.787A pdb=" N ASN 2 44 " --> pdb=" O TYR 2 40 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA 2 64 " --> pdb=" O GLY 2 60 " (cutoff:3.500A) Processing helix chain '2' and resid 134 through 139 removed outlier: 4.055A pdb=" N LEU 2 138 " --> pdb=" O SER 2 134 " (cutoff:3.500A) Processing helix chain '2' and resid 167 through 182 removed outlier: 3.543A pdb=" N TYR 2 177 " --> pdb=" O LEU 2 173 " (cutoff:3.500A) Processing helix chain '2' and resid 196 through 204 Processing helix chain '2' and resid 205 through 209 Processing helix chain '3' and resid 20 through 65 removed outlier: 4.202A pdb=" N ALA 3 25 " --> pdb=" O GLY 3 21 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ALA 3 64 " --> pdb=" O GLY 3 60 " (cutoff:3.500A) Processing helix chain '3' and resid 134 through 139 removed outlier: 4.203A pdb=" N LEU 3 138 " --> pdb=" O SER 3 134 " (cutoff:3.500A) Processing helix chain '3' and resid 167 through 182 Processing helix chain '3' and resid 196 through 204 removed outlier: 4.345A pdb=" N GLN 3 202 " --> pdb=" O SER 3 198 " (cutoff:3.500A) Processing helix chain '3' and resid 205 through 210 removed outlier: 3.720A pdb=" N ALA 3 208 " --> pdb=" O PRO 3 205 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASP 3 210 " --> pdb=" O LEU 3 207 " (cutoff:3.500A) Processing helix chain '4' and resid 20 through 64 Processing helix chain '4' and resid 136 through 140 removed outlier: 4.167A pdb=" N ASN 4 140 " --> pdb=" O GLU 4 137 " (cutoff:3.500A) Processing helix chain '4' and resid 167 through 182 Processing helix chain '4' and resid 196 through 204 removed outlier: 4.024A pdb=" N GLN 4 202 " --> pdb=" O SER 4 198 " (cutoff:3.500A) Processing helix chain '4' and resid 205 through 210 Processing helix chain '4' and resid 266 through 270 removed outlier: 4.007A pdb=" N SER 4 269 " --> pdb=" O ASP 4 266 " (cutoff:3.500A) Processing helix chain '5' and resid 20 through 66 removed outlier: 3.634A pdb=" N ALA 5 30 " --> pdb=" O ILE 5 26 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ASN 5 44 " --> pdb=" O TYR 5 40 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ALA 5 64 " --> pdb=" O GLY 5 60 " (cutoff:3.500A) Processing helix chain '5' and resid 134 through 139 removed outlier: 4.243A pdb=" N LEU 5 138 " --> pdb=" O SER 5 134 " (cutoff:3.500A) Processing helix chain '5' and resid 167 through 182 Processing helix chain '5' and resid 196 through 204 removed outlier: 5.118A pdb=" N GLN 5 202 " --> pdb=" O SER 5 198 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N ILE 5 203 " --> pdb=" O SER 5 199 " (cutoff:3.500A) Processing helix chain '5' and resid 205 through 209 removed outlier: 4.034A pdb=" N HIS 5 209 " --> pdb=" O PHE 5 206 " (cutoff:3.500A) Processing helix chain '5' and resid 264 through 269 removed outlier: 3.921A pdb=" N SER 5 269 " --> pdb=" O PRO 5 265 " (cutoff:3.500A) Processing helix chain '6' and resid 20 through 66 removed outlier: 3.704A pdb=" N ALA 6 25 " --> pdb=" O GLY 6 21 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N ILE 6 26 " --> pdb=" O LEU 6 22 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N ILE 6 27 " --> pdb=" O ASP 6 23 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ALA 6 42 " --> pdb=" O LEU 6 38 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N PHE 6 48 " --> pdb=" O ASN 6 44 " (cutoff:3.500A) Processing helix chain '6' and resid 167 through 182 removed outlier: 3.713A pdb=" N LEU 6 173 " --> pdb=" O TYR 6 169 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N SER 6 180 " --> pdb=" O ASN 6 176 " (cutoff:3.500A) Processing helix chain '6' and resid 196 through 204 Processing helix chain '6' and resid 205 through 209 removed outlier: 3.652A pdb=" N HIS 6 209 " --> pdb=" O PHE 6 206 " (cutoff:3.500A) Processing helix chain '7' and resid 20 through 63 removed outlier: 3.520A pdb=" N GLN 7 51 " --> pdb=" O LEU 7 47 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N THR 7 63 " --> pdb=" O LYS 7 59 " (cutoff:3.500A) Processing helix chain '7' and resid 117 through 119 No H-bonds generated for 'chain '7' and resid 117 through 119' Processing helix chain '7' and resid 135 through 140 removed outlier: 4.686A pdb=" N ASN 7 140 " --> pdb=" O SER 7 136 " (cutoff:3.500A) Processing helix chain '7' and resid 167 through 181 removed outlier: 3.508A pdb=" N SER 7 180 " --> pdb=" O ASN 7 176 " (cutoff:3.500A) Processing helix chain '7' and resid 196 through 204 Processing helix chain '7' and resid 205 through 209 Processing helix chain 'A' and resid 21 through 66 removed outlier: 3.628A pdb=" N GLU A 62 " --> pdb=" O ASN A 58 " (cutoff:3.500A) Processing helix chain 'A' and resid 134 through 139 removed outlier: 3.773A pdb=" N LEU A 138 " --> pdb=" O SER A 134 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA A 139 " --> pdb=" O PRO A 135 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 134 through 139' Processing helix chain 'A' and resid 167 through 182 Processing helix chain 'A' and resid 196 through 204 Processing helix chain 'A' and resid 205 through 209 removed outlier: 3.518A pdb=" N HIS A 209 " --> pdb=" O PHE A 206 " (cutoff:3.500A) Processing helix chain 'A' and resid 264 through 269 removed outlier: 3.692A pdb=" N SER A 269 " --> pdb=" O PRO A 265 " (cutoff:3.500A) Processing helix chain 'B' and resid 21 through 66 removed outlier: 3.809A pdb=" N GLU B 62 " --> pdb=" O ASN B 58 " (cutoff:3.500A) Processing helix chain 'B' and resid 134 through 139 removed outlier: 3.519A pdb=" N LEU B 138 " --> pdb=" O SER B 134 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ALA B 139 " --> pdb=" O PRO B 135 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 134 through 139' Processing helix chain 'B' and resid 167 through 182 Processing helix chain 'B' and resid 196 through 204 Processing helix chain 'B' and resid 205 through 209 removed outlier: 3.625A pdb=" N HIS B 209 " --> pdb=" O PHE B 206 " (cutoff:3.500A) Processing helix chain 'B' and resid 264 through 269 removed outlier: 3.509A pdb=" N SER B 269 " --> pdb=" O PRO B 265 " (cutoff:3.500A) Processing helix chain 'C' and resid 21 through 66 Processing helix chain 'C' and resid 134 through 139 removed outlier: 3.732A pdb=" N LEU C 138 " --> pdb=" O SER C 134 " (cutoff:3.500A) Processing helix chain 'C' and resid 167 through 182 Processing helix chain 'C' and resid 196 through 204 removed outlier: 3.569A pdb=" N GLN C 202 " --> pdb=" O SER C 198 " (cutoff:3.500A) Processing helix chain 'C' and resid 205 through 208 Processing helix chain 'C' and resid 264 through 269 Processing helix chain 'D' and resid 20 through 66 removed outlier: 3.577A pdb=" N THR D 24 " --> pdb=" O ALA D 20 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ILE D 26 " --> pdb=" O LEU D 22 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N THR D 66 " --> pdb=" O GLU D 62 " (cutoff:3.500A) Processing helix chain 'D' and resid 134 through 139 removed outlier: 3.757A pdb=" N LEU D 138 " --> pdb=" O SER D 134 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ALA D 139 " --> pdb=" O PRO D 135 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 134 through 139' Processing helix chain 'D' and resid 167 through 182 Processing helix chain 'D' and resid 196 through 204 Processing helix chain 'D' and resid 205 through 209 removed outlier: 4.067A pdb=" N HIS D 209 " --> pdb=" O PHE D 206 " (cutoff:3.500A) Processing helix chain 'D' and resid 264 through 269 removed outlier: 4.050A pdb=" N SER D 269 " --> pdb=" O PRO D 265 " (cutoff:3.500A) Processing helix chain 'E' and resid 20 through 64 removed outlier: 3.697A pdb=" N ILE E 26 " --> pdb=" O LEU E 22 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLU E 62 " --> pdb=" O ASN E 58 " (cutoff:3.500A) Processing helix chain 'E' and resid 134 through 139 removed outlier: 4.244A pdb=" N LEU E 138 " --> pdb=" O SER E 134 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA E 139 " --> pdb=" O PRO E 135 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 134 through 139' Processing helix chain 'E' and resid 167 through 182 removed outlier: 3.606A pdb=" N SER E 180 " --> pdb=" O ASN E 176 " (cutoff:3.500A) Processing helix chain 'E' and resid 196 through 204 removed outlier: 3.532A pdb=" N GLN E 202 " --> pdb=" O SER E 198 " (cutoff:3.500A) Processing helix chain 'E' and resid 205 through 209 removed outlier: 3.893A pdb=" N HIS E 209 " --> pdb=" O PHE E 206 " (cutoff:3.500A) Processing helix chain 'E' and resid 264 through 269 removed outlier: 3.646A pdb=" N SER E 269 " --> pdb=" O PRO E 265 " (cutoff:3.500A) Processing helix chain 'F' and resid 20 through 64 removed outlier: 3.623A pdb=" N ILE F 26 " --> pdb=" O LEU F 22 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N GLU F 62 " --> pdb=" O ASN F 58 " (cutoff:3.500A) Processing helix chain 'F' and resid 134 through 139 removed outlier: 3.752A pdb=" N LEU F 138 " --> pdb=" O SER F 134 " (cutoff:3.500A) Processing helix chain 'F' and resid 167 through 182 Processing helix chain 'F' and resid 196 through 204 Processing helix chain 'F' and resid 205 through 209 Processing helix chain 'F' and resid 264 through 269 Processing helix chain 'G' and resid 20 through 64 removed outlier: 3.868A pdb=" N ILE G 26 " --> pdb=" O LEU G 22 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LEU G 38 " --> pdb=" O THR G 34 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ASN G 44 " --> pdb=" O TYR G 40 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N GLU G 62 " --> pdb=" O ASN G 58 " (cutoff:3.500A) Processing helix chain 'G' and resid 105 through 109 removed outlier: 4.052A pdb=" N THR G 109 " --> pdb=" O PRO G 106 " (cutoff:3.500A) Processing helix chain 'G' and resid 134 through 139 removed outlier: 4.416A pdb=" N LEU G 138 " --> pdb=" O SER G 134 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N ALA G 139 " --> pdb=" O PRO G 135 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 134 through 139' Processing helix chain 'G' and resid 167 through 182 removed outlier: 3.742A pdb=" N TYR G 177 " --> pdb=" O LEU G 173 " (cutoff:3.500A) Processing helix chain 'G' and resid 196 through 204 removed outlier: 3.738A pdb=" N GLN G 202 " --> pdb=" O SER G 198 " (cutoff:3.500A) Processing helix chain 'G' and resid 205 through 209 Processing helix chain 'G' and resid 264 through 269 removed outlier: 3.873A pdb=" N SER G 269 " --> pdb=" O PRO G 265 " (cutoff:3.500A) Processing helix chain 'H' and resid 20 through 66 removed outlier: 3.527A pdb=" N ASN H 44 " --> pdb=" O TYR H 40 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALA H 64 " --> pdb=" O GLY H 60 " (cutoff:3.500A) Processing helix chain 'H' and resid 167 through 181 removed outlier: 3.519A pdb=" N TYR H 177 " --> pdb=" O LEU H 173 " (cutoff:3.500A) Processing helix chain 'H' and resid 196 through 204 removed outlier: 4.483A pdb=" N GLN H 202 " --> pdb=" O SER H 198 " (cutoff:3.500A) Processing helix chain 'H' and resid 205 through 209 Processing helix chain 'H' and resid 264 through 269 removed outlier: 3.901A pdb=" N SER H 269 " --> pdb=" O PRO H 265 " (cutoff:3.500A) Processing helix chain 'I' and resid 20 through 64 removed outlier: 3.554A pdb=" N ILE I 32 " --> pdb=" O LEU I 28 " (cutoff:3.500A) Processing helix chain 'I' and resid 134 through 139 removed outlier: 3.980A pdb=" N LEU I 138 " --> pdb=" O SER I 134 " (cutoff:3.500A) Processing helix chain 'I' and resid 167 through 182 Processing helix chain 'I' and resid 196 through 204 Processing helix chain 'I' and resid 205 through 209 removed outlier: 3.607A pdb=" N HIS I 209 " --> pdb=" O PHE I 206 " (cutoff:3.500A) Processing helix chain 'J' and resid 20 through 66 removed outlier: 3.783A pdb=" N ASN J 44 " --> pdb=" O TYR J 40 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ALA J 64 " --> pdb=" O GLY J 60 " (cutoff:3.500A) Processing helix chain 'J' and resid 134 through 139 removed outlier: 4.041A pdb=" N LEU J 138 " --> pdb=" O SER J 134 " (cutoff:3.500A) Processing helix chain 'J' and resid 167 through 182 Processing helix chain 'J' and resid 196 through 204 Processing helix chain 'J' and resid 205 through 210 removed outlier: 3.520A pdb=" N ALA J 208 " --> pdb=" O PRO J 205 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N HIS J 209 " --> pdb=" O PHE J 206 " (cutoff:3.500A) Processing helix chain 'K' and resid 22 through 66 removed outlier: 3.621A pdb=" N ASN K 44 " --> pdb=" O TYR K 40 " (cutoff:3.500A) Processing helix chain 'K' and resid 136 through 140 removed outlier: 3.500A pdb=" N ALA K 139 " --> pdb=" O SER K 136 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ASN K 140 " --> pdb=" O GLU K 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 136 through 140' Processing helix chain 'K' and resid 167 through 182 removed outlier: 3.543A pdb=" N TYR K 177 " --> pdb=" O LEU K 173 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N THR K 178 " --> pdb=" O ALA K 174 " (cutoff:3.500A) Processing helix chain 'K' and resid 196 through 204 Processing helix chain 'K' and resid 205 through 210 removed outlier: 3.793A pdb=" N ALA K 208 " --> pdb=" O PRO K 205 " (cutoff:3.500A) Processing helix chain 'K' and resid 264 through 269 removed outlier: 4.081A pdb=" N SER K 269 " --> pdb=" O PRO K 265 " (cutoff:3.500A) Processing helix chain 'L' and resid 20 through 66 Processing helix chain 'L' and resid 136 through 140 removed outlier: 4.170A pdb=" N ASN L 140 " --> pdb=" O GLU L 137 " (cutoff:3.500A) Processing helix chain 'L' and resid 167 through 182 Processing helix chain 'L' and resid 196 through 204 Processing helix chain 'L' and resid 205 through 210 removed outlier: 3.508A pdb=" N HIS L 209 " --> pdb=" O PHE L 206 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ASP L 210 " --> pdb=" O LEU L 207 " (cutoff:3.500A) Processing helix chain 'M' and resid 20 through 64 removed outlier: 3.572A pdb=" N ALA M 25 " --> pdb=" O GLY M 21 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ASN M 44 " --> pdb=" O TYR M 40 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N THR M 50 " --> pdb=" O GLY M 46 " (cutoff:3.500A) Processing helix chain 'M' and resid 134 through 139 removed outlier: 4.098A pdb=" N LEU M 138 " --> pdb=" O SER M 134 " (cutoff:3.500A) Processing helix chain 'M' and resid 167 through 182 Processing helix chain 'M' and resid 196 through 204 removed outlier: 3.752A pdb=" N GLN M 202 " --> pdb=" O SER M 198 " (cutoff:3.500A) Processing helix chain 'M' and resid 205 through 209 removed outlier: 3.862A pdb=" N HIS M 209 " --> pdb=" O PHE M 206 " (cutoff:3.500A) Processing helix chain 'N' and resid 20 through 22 No H-bonds generated for 'chain 'N' and resid 20 through 22' Processing helix chain 'N' and resid 23 through 66 removed outlier: 4.175A pdb=" N ILE N 27 " --> pdb=" O ASP N 23 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ALA N 42 " --> pdb=" O LEU N 38 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ILE N 43 " --> pdb=" O ALA N 39 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N PHE N 48 " --> pdb=" O ASN N 44 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL N 49 " --> pdb=" O MET N 45 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ILE N 57 " --> pdb=" O ALA N 53 " (cutoff:3.500A) Processing helix chain 'N' and resid 134 through 139 removed outlier: 4.491A pdb=" N LEU N 138 " --> pdb=" O SER N 134 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ALA N 139 " --> pdb=" O PRO N 135 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 134 through 139' Processing helix chain 'N' and resid 167 through 182 removed outlier: 3.569A pdb=" N ALA N 171 " --> pdb=" O ASN N 167 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU N 173 " --> pdb=" O TYR N 169 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N SER N 180 " --> pdb=" O ASN N 176 " (cutoff:3.500A) Processing helix chain 'N' and resid 196 through 204 Processing helix chain 'N' and resid 205 through 209 removed outlier: 3.547A pdb=" N HIS N 209 " --> pdb=" O PHE N 206 " (cutoff:3.500A) Processing helix chain 'O' and resid 20 through 64 removed outlier: 3.909A pdb=" N VAL O 49 " --> pdb=" O MET O 45 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N THR O 50 " --> pdb=" O GLY O 46 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N THR O 63 " --> pdb=" O LYS O 59 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N ALA O 64 " --> pdb=" O GLY O 60 " (cutoff:3.500A) Processing helix chain 'O' and resid 116 through 119 removed outlier: 3.556A pdb=" N GLY O 119 " --> pdb=" O SER O 116 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 116 through 119' Processing helix chain 'O' and resid 134 through 139 removed outlier: 3.892A pdb=" N LEU O 138 " --> pdb=" O SER O 134 " (cutoff:3.500A) Processing helix chain 'O' and resid 167 through 181 removed outlier: 3.523A pdb=" N TYR O 177 " --> pdb=" O LEU O 173 " (cutoff:3.500A) Processing helix chain 'O' and resid 196 through 204 Processing helix chain 'O' and resid 205 through 209 removed outlier: 3.528A pdb=" N HIS O 209 " --> pdb=" O PHE O 206 " (cutoff:3.500A) Processing helix chain 'O' and resid 264 through 269 removed outlier: 3.748A pdb=" N SER O 269 " --> pdb=" O PRO O 265 " (cutoff:3.500A) Processing helix chain 'P' and resid 20 through 66 removed outlier: 3.726A pdb=" N ILE P 26 " --> pdb=" O LEU P 22 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N GLU P 62 " --> pdb=" O ASN P 58 " (cutoff:3.500A) Processing helix chain 'P' and resid 105 through 109 removed outlier: 4.195A pdb=" N THR P 109 " --> pdb=" O PRO P 106 " (cutoff:3.500A) Processing helix chain 'P' and resid 134 through 139 removed outlier: 4.035A pdb=" N LEU P 138 " --> pdb=" O SER P 134 " (cutoff:3.500A) Processing helix chain 'P' and resid 167 through 182 removed outlier: 3.793A pdb=" N TYR P 177 " --> pdb=" O LEU P 173 " (cutoff:3.500A) Processing helix chain 'P' and resid 196 through 204 Processing helix chain 'P' and resid 205 through 209 removed outlier: 3.695A pdb=" N HIS P 209 " --> pdb=" O PHE P 206 " (cutoff:3.500A) Processing helix chain 'Q' and resid 20 through 66 removed outlier: 3.544A pdb=" N LYS Q 59 " --> pdb=" O SER Q 55 " (cutoff:3.500A) Processing helix chain 'Q' and resid 134 through 139 removed outlier: 4.330A pdb=" N LEU Q 138 " --> pdb=" O SER Q 134 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N ALA Q 139 " --> pdb=" O PRO Q 135 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 134 through 139' Processing helix chain 'Q' and resid 167 through 181 Processing helix chain 'Q' and resid 196 through 204 removed outlier: 4.413A pdb=" N GLN Q 202 " --> pdb=" O SER Q 198 " (cutoff:3.500A) Processing helix chain 'Q' and resid 205 through 209 removed outlier: 3.516A pdb=" N HIS Q 209 " --> pdb=" O PHE Q 206 " (cutoff:3.500A) Processing helix chain 'Q' and resid 264 through 269 removed outlier: 3.626A pdb=" N SER Q 269 " --> pdb=" O PRO Q 265 " (cutoff:3.500A) Processing helix chain 'R' and resid 20 through 66 removed outlier: 3.645A pdb=" N ALA R 25 " --> pdb=" O GLY R 21 " (cutoff:3.500A) Processing helix chain 'R' and resid 134 through 139 removed outlier: 3.664A pdb=" N LEU R 138 " --> pdb=" O SER R 134 " (cutoff:3.500A) Processing helix chain 'R' and resid 167 through 182 removed outlier: 3.694A pdb=" N ALA R 171 " --> pdb=" O ASN R 167 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LYS R 181 " --> pdb=" O TYR R 177 " (cutoff:3.500A) Processing helix chain 'R' and resid 196 through 204 Processing helix chain 'R' and resid 205 through 209 Processing helix chain 'R' and resid 264 through 269 removed outlier: 3.991A pdb=" N SER R 269 " --> pdb=" O PRO R 265 " (cutoff:3.500A) Processing helix chain 'S' and resid 20 through 66 removed outlier: 3.515A pdb=" N ALA S 39 " --> pdb=" O ALA S 35 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ASN S 44 " --> pdb=" O TYR S 40 " (cutoff:3.500A) Processing helix chain 'S' and resid 105 through 107 No H-bonds generated for 'chain 'S' and resid 105 through 107' Processing helix chain 'S' and resid 134 through 139 removed outlier: 4.023A pdb=" N LEU S 138 " --> pdb=" O SER S 134 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA S 139 " --> pdb=" O PRO S 135 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 134 through 139' Processing helix chain 'S' and resid 167 through 182 Processing helix chain 'S' and resid 196 through 204 removed outlier: 3.558A pdb=" N GLN S 202 " --> pdb=" O SER S 198 " (cutoff:3.500A) Processing helix chain 'S' and resid 205 through 209 Processing helix chain 'T' and resid 20 through 66 removed outlier: 4.008A pdb=" N ALA T 25 " --> pdb=" O GLY T 21 " (cutoff:3.500A) Processing helix chain 'T' and resid 134 through 139 removed outlier: 4.180A pdb=" N LEU T 138 " --> pdb=" O SER T 134 " (cutoff:3.500A) Processing helix chain 'T' and resid 167 through 181 removed outlier: 3.537A pdb=" N ALA T 171 " --> pdb=" O ASN T 167 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N TYR T 177 " --> pdb=" O LEU T 173 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N SER T 180 " --> pdb=" O ASN T 176 " (cutoff:3.500A) Processing helix chain 'T' and resid 196 through 204 Processing helix chain 'T' and resid 205 through 209 Processing helix chain 'U' and resid 20 through 66 Processing helix chain 'U' and resid 105 through 109 removed outlier: 3.590A pdb=" N THR U 109 " --> pdb=" O PRO U 106 " (cutoff:3.500A) Processing helix chain 'U' and resid 134 through 139 removed outlier: 3.669A pdb=" N LEU U 138 " --> pdb=" O SER U 134 " (cutoff:3.500A) Processing helix chain 'U' and resid 167 through 182 Processing helix chain 'U' and resid 196 through 204 removed outlier: 4.121A pdb=" N GLN U 202 " --> pdb=" O SER U 198 " (cutoff:3.500A) Processing helix chain 'U' and resid 205 through 210 Processing helix chain 'V' and resid 22 through 66 removed outlier: 3.522A pdb=" N ALA V 30 " --> pdb=" O ILE V 26 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ASN V 44 " --> pdb=" O TYR V 40 " (cutoff:3.500A) Processing helix chain 'V' and resid 134 through 139 removed outlier: 4.148A pdb=" N LEU V 138 " --> pdb=" O SER V 134 " (cutoff:3.500A) Processing helix chain 'V' and resid 167 through 181 Processing helix chain 'V' and resid 196 through 204 removed outlier: 4.185A pdb=" N GLN V 202 " --> pdb=" O SER V 198 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ILE V 203 " --> pdb=" O SER V 199 " (cutoff:3.500A) Processing helix chain 'V' and resid 205 through 209 Processing helix chain 'V' and resid 266 through 270 removed outlier: 3.730A pdb=" N SER V 269 " --> pdb=" O ASP V 266 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N HIS V 270 " --> pdb=" O LEU V 267 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 266 through 270' Processing helix chain 'W' and resid 20 through 64 removed outlier: 3.628A pdb=" N ALA W 25 " --> pdb=" O GLY W 21 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N ILE W 26 " --> pdb=" O LEU W 22 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ILE W 27 " --> pdb=" O ASP W 23 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N PHE W 48 " --> pdb=" O ASN W 44 " (cutoff:3.500A) Processing helix chain 'W' and resid 136 through 140 removed outlier: 3.642A pdb=" N ASN W 140 " --> pdb=" O GLU W 137 " (cutoff:3.500A) Processing helix chain 'W' and resid 167 through 179 removed outlier: 3.800A pdb=" N LEU W 173 " --> pdb=" O TYR W 169 " (cutoff:3.500A) Processing helix chain 'W' and resid 196 through 204 Processing helix chain 'W' and resid 205 through 209 Processing helix chain 'W' and resid 264 through 269 removed outlier: 3.938A pdb=" N SER W 269 " --> pdb=" O PRO W 265 " (cutoff:3.500A) Processing helix chain 'X' and resid 21 through 65 removed outlier: 3.524A pdb=" N THR X 34 " --> pdb=" O ALA X 30 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N GLN X 51 " --> pdb=" O LEU X 47 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLU X 62 " --> pdb=" O ASN X 58 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N THR X 63 " --> pdb=" O LYS X 59 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ALA X 64 " --> pdb=" O GLY X 60 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N SER X 65 " --> pdb=" O GLU X 61 " (cutoff:3.500A) Processing helix chain 'X' and resid 117 through 119 No H-bonds generated for 'chain 'X' and resid 117 through 119' Processing helix chain 'X' and resid 135 through 140 removed outlier: 4.487A pdb=" N ASN X 140 " --> pdb=" O SER X 136 " (cutoff:3.500A) Processing helix chain 'X' and resid 167 through 182 removed outlier: 3.518A pdb=" N SER X 180 " --> pdb=" O ASN X 176 " (cutoff:3.500A) Processing helix chain 'X' and resid 196 through 204 Processing helix chain 'X' and resid 205 through 209 removed outlier: 3.612A pdb=" N HIS X 209 " --> pdb=" O PHE X 206 " (cutoff:3.500A) Processing helix chain 'Y' and resid 20 through 66 removed outlier: 3.540A pdb=" N THR Y 24 " --> pdb=" O ALA Y 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ALA Y 25 " --> pdb=" O GLY Y 21 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N ILE Y 26 " --> pdb=" O LEU Y 22 " (cutoff:3.500A) Processing helix chain 'Y' and resid 134 through 139 removed outlier: 4.023A pdb=" N LEU Y 138 " --> pdb=" O SER Y 134 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ALA Y 139 " --> pdb=" O PRO Y 135 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 134 through 139' Processing helix chain 'Y' and resid 167 through 182 removed outlier: 3.624A pdb=" N TYR Y 177 " --> pdb=" O LEU Y 173 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N SER Y 180 " --> pdb=" O ASN Y 176 " (cutoff:3.500A) Processing helix chain 'Y' and resid 196 through 204 Processing helix chain 'Y' and resid 205 through 210 removed outlier: 3.914A pdb=" N HIS Y 209 " --> pdb=" O PHE Y 206 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ASP Y 210 " --> pdb=" O LEU Y 207 " (cutoff:3.500A) Processing helix chain 'Y' and resid 264 through 269 Processing helix chain 'Z' and resid 20 through 66 Processing helix chain 'Z' and resid 134 through 139 removed outlier: 3.918A pdb=" N LEU Z 138 " --> pdb=" O SER Z 134 " (cutoff:3.500A) Processing helix chain 'Z' and resid 167 through 181 Processing helix chain 'Z' and resid 196 through 204 Processing helix chain 'Z' and resid 205 through 208 Processing helix chain 'Z' and resid 264 through 269 removed outlier: 4.106A pdb=" N SER Z 269 " --> pdb=" O PRO Z 265 " (cutoff:3.500A) Processing helix chain 'a' and resid 20 through 66 removed outlier: 3.720A pdb=" N ILE a 32 " --> pdb=" O LEU a 28 " (cutoff:3.500A) Processing helix chain 'a' and resid 105 through 107 No H-bonds generated for 'chain 'a' and resid 105 through 107' Processing helix chain 'a' and resid 167 through 182 Processing helix chain 'a' and resid 196 through 204 Processing helix chain 'a' and resid 205 through 209 removed outlier: 3.511A pdb=" N ALA a 208 " --> pdb=" O PRO a 205 " (cutoff:3.500A) Processing helix chain 'a' and resid 264 through 269 removed outlier: 4.002A pdb=" N SER a 269 " --> pdb=" O PRO a 265 " (cutoff:3.500A) Processing helix chain 'b' and resid 20 through 66 removed outlier: 3.609A pdb=" N THR b 34 " --> pdb=" O ALA b 30 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ALA b 64 " --> pdb=" O GLY b 60 " (cutoff:3.500A) Processing helix chain 'b' and resid 134 through 139 removed outlier: 4.039A pdb=" N LEU b 138 " --> pdb=" O SER b 134 " (cutoff:3.500A) Processing helix chain 'b' and resid 167 through 182 Processing helix chain 'b' and resid 196 through 204 Processing helix chain 'b' and resid 205 through 210 removed outlier: 3.568A pdb=" N ALA b 208 " --> pdb=" O PRO b 205 " (cutoff:3.500A) Processing helix chain 'b' and resid 264 through 269 removed outlier: 3.788A pdb=" N SER b 269 " --> pdb=" O PRO b 265 " (cutoff:3.500A) Processing helix chain 'c' and resid 20 through 66 removed outlier: 4.171A pdb=" N ALA c 25 " --> pdb=" O GLY c 21 " (cutoff:3.500A) Processing helix chain 'c' and resid 134 through 139 removed outlier: 3.977A pdb=" N LEU c 138 " --> pdb=" O SER c 134 " (cutoff:3.500A) Processing helix chain 'c' and resid 167 through 182 Processing helix chain 'c' and resid 196 through 204 Processing helix chain 'c' and resid 205 through 209 Processing helix chain 'd' and resid 20 through 66 removed outlier: 3.566A pdb=" N ALA d 35 " --> pdb=" O PHE d 31 " (cutoff:3.500A) Processing helix chain 'd' and resid 136 through 140 removed outlier: 3.941A pdb=" N ASN d 140 " --> pdb=" O GLU d 137 " (cutoff:3.500A) Processing helix chain 'd' and resid 167 through 182 Processing helix chain 'd' and resid 196 through 204 removed outlier: 4.370A pdb=" N GLN d 202 " --> pdb=" O SER d 198 " (cutoff:3.500A) Processing helix chain 'd' and resid 205 through 210 Processing helix chain 'e' and resid 20 through 66 removed outlier: 3.513A pdb=" N THR e 24 " --> pdb=" O ALA e 20 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ALA e 25 " --> pdb=" O GLY e 21 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N THR e 34 " --> pdb=" O ALA e 30 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N SER e 36 " --> pdb=" O ILE e 32 " (cutoff:3.500A) Processing helix chain 'e' and resid 134 through 139 removed outlier: 4.098A pdb=" N LEU e 138 " --> pdb=" O SER e 134 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ALA e 139 " --> pdb=" O PRO e 135 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 134 through 139' Processing helix chain 'e' and resid 167 through 181 Processing helix chain 'e' and resid 196 through 204 removed outlier: 4.358A pdb=" N GLN e 202 " --> pdb=" O SER e 198 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N ILE e 203 " --> pdb=" O SER e 199 " (cutoff:3.500A) Processing helix chain 'e' and resid 205 through 208 Processing helix chain 'f' and resid 21 through 66 removed outlier: 3.792A pdb=" N ALA f 25 " --> pdb=" O GLY f 21 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N ILE f 26 " --> pdb=" O LEU f 22 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N ILE f 27 " --> pdb=" O ASP f 23 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ALA f 42 " --> pdb=" O LEU f 38 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N PHE f 48 " --> pdb=" O ASN f 44 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ILE f 57 " --> pdb=" O ALA f 53 " (cutoff:3.500A) Processing helix chain 'f' and resid 134 through 139 removed outlier: 4.334A pdb=" N LEU f 138 " --> pdb=" O SER f 134 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA f 139 " --> pdb=" O PRO f 135 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 134 through 139' Processing helix chain 'f' and resid 167 through 182 removed outlier: 3.541A pdb=" N ALA f 171 " --> pdb=" O ASN f 167 " (cutoff:3.500A) Processing helix chain 'f' and resid 196 through 204 Processing helix chain 'f' and resid 205 through 208 removed outlier: 3.530A pdb=" N ALA f 208 " --> pdb=" O PRO f 205 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 205 through 208' Processing helix chain 'f' and resid 264 through 269 removed outlier: 4.027A pdb=" N SER f 269 " --> pdb=" O PRO f 265 " (cutoff:3.500A) Processing helix chain 'g' and resid 20 through 64 removed outlier: 3.563A pdb=" N PHE g 48 " --> pdb=" O ASN g 44 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N ALA g 64 " --> pdb=" O GLY g 60 " (cutoff:3.500A) Processing helix chain 'g' and resid 116 through 119 Processing helix chain 'g' and resid 134 through 139 removed outlier: 3.831A pdb=" N LEU g 138 " --> pdb=" O SER g 134 " (cutoff:3.500A) Processing helix chain 'g' and resid 167 through 182 removed outlier: 3.553A pdb=" N SER g 180 " --> pdb=" O ASN g 176 " (cutoff:3.500A) Processing helix chain 'g' and resid 196 through 204 Processing helix chain 'g' and resid 205 through 208 Processing helix chain 'g' and resid 264 through 269 removed outlier: 3.620A pdb=" N SER g 269 " --> pdb=" O PRO g 265 " (cutoff:3.500A) Processing helix chain 'h' and resid 20 through 64 removed outlier: 3.525A pdb=" N ALA h 64 " --> pdb=" O GLY h 60 " (cutoff:3.500A) Processing helix chain 'h' and resid 134 through 138 Processing helix chain 'h' and resid 167 through 181 Processing helix chain 'h' and resid 196 through 204 Processing helix chain 'h' and resid 205 through 209 removed outlier: 3.530A pdb=" N HIS h 209 " --> pdb=" O PHE h 206 " (cutoff:3.500A) Processing helix chain 'h' and resid 264 through 269 removed outlier: 3.793A pdb=" N SER h 269 " --> pdb=" O PRO h 265 " (cutoff:3.500A) Processing helix chain 'i' and resid 20 through 66 removed outlier: 3.549A pdb=" N ALA i 25 " --> pdb=" O GLY i 21 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ILE i 32 " --> pdb=" O LEU i 28 " (cutoff:3.500A) Processing helix chain 'i' and resid 134 through 139 removed outlier: 4.069A pdb=" N LEU i 138 " --> pdb=" O SER i 134 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ALA i 139 " --> pdb=" O PRO i 135 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 134 through 139' Processing helix chain 'i' and resid 167 through 181 Processing helix chain 'i' and resid 196 through 204 Processing helix chain 'i' and resid 205 through 209 Processing helix chain 'i' and resid 264 through 269 removed outlier: 3.881A pdb=" N SER i 269 " --> pdb=" O PRO i 265 " (cutoff:3.500A) Processing helix chain 'j' and resid 21 through 66 removed outlier: 3.622A pdb=" N ILE j 32 " --> pdb=" O LEU j 28 " (cutoff:3.500A) Processing helix chain 'j' and resid 136 through 140 Processing helix chain 'j' and resid 167 through 182 Processing helix chain 'j' and resid 196 through 204 removed outlier: 3.883A pdb=" N GLN j 202 " --> pdb=" O SER j 198 " (cutoff:3.500A) Processing helix chain 'j' and resid 205 through 209 Processing helix chain 'k' and resid 20 through 66 removed outlier: 3.621A pdb=" N ASN k 44 " --> pdb=" O TYR k 40 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ALA k 64 " --> pdb=" O GLY k 60 " (cutoff:3.500A) Processing helix chain 'k' and resid 134 through 139 removed outlier: 4.048A pdb=" N LEU k 138 " --> pdb=" O SER k 134 " (cutoff:3.500A) Processing helix chain 'k' and resid 167 through 182 Processing helix chain 'k' and resid 196 through 204 Processing helix chain 'k' and resid 205 through 209 Processing helix chain 'k' and resid 264 through 269 removed outlier: 4.120A pdb=" N SER k 269 " --> pdb=" O PRO k 265 " (cutoff:3.500A) Processing helix chain 'l' and resid 20 through 66 removed outlier: 4.102A pdb=" N ALA l 25 " --> pdb=" O GLY l 21 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ASN l 44 " --> pdb=" O TYR l 40 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N SER l 55 " --> pdb=" O GLN l 51 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ILE l 57 " --> pdb=" O ALA l 53 " (cutoff:3.500A) Processing helix chain 'l' and resid 134 through 139 removed outlier: 4.090A pdb=" N LEU l 138 " --> pdb=" O SER l 134 " (cutoff:3.500A) Processing helix chain 'l' and resid 167 through 181 Processing helix chain 'l' and resid 196 through 204 Processing helix chain 'l' and resid 205 through 210 Processing helix chain 'l' and resid 264 through 269 removed outlier: 3.666A pdb=" N SER l 269 " --> pdb=" O PRO l 265 " (cutoff:3.500A) Processing helix chain 'm' and resid 20 through 66 removed outlier: 3.515A pdb=" N SER m 55 " --> pdb=" O GLN m 51 " (cutoff:3.500A) Processing helix chain 'm' and resid 134 through 139 removed outlier: 4.231A pdb=" N LEU m 138 " --> pdb=" O SER m 134 " (cutoff:3.500A) Processing helix chain 'm' and resid 167 through 182 Processing helix chain 'm' and resid 196 through 204 removed outlier: 3.530A pdb=" N GLN m 202 " --> pdb=" O SER m 198 " (cutoff:3.500A) Processing helix chain 'm' and resid 205 through 209 removed outlier: 3.606A pdb=" N HIS m 209 " --> pdb=" O PHE m 206 " (cutoff:3.500A) Processing helix chain 'm' and resid 264 through 269 removed outlier: 3.664A pdb=" N SER m 269 " --> pdb=" O PRO m 265 " (cutoff:3.500A) Processing helix chain 'n' and resid 20 through 64 removed outlier: 3.799A pdb=" N ALA n 30 " --> pdb=" O ILE n 26 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ASN n 44 " --> pdb=" O TYR n 40 " (cutoff:3.500A) Processing helix chain 'n' and resid 134 through 139 removed outlier: 4.144A pdb=" N LEU n 138 " --> pdb=" O SER n 134 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ALA n 139 " --> pdb=" O PRO n 135 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 134 through 139' Processing helix chain 'n' and resid 167 through 182 Processing helix chain 'n' and resid 196 through 204 removed outlier: 3.954A pdb=" N GLN n 202 " --> pdb=" O SER n 198 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ILE n 203 " --> pdb=" O SER n 199 " (cutoff:3.500A) Processing helix chain 'n' and resid 205 through 210 removed outlier: 4.331A pdb=" N HIS n 209 " --> pdb=" O PRO n 205 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ASP n 210 " --> pdb=" O PHE n 206 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 205 through 210' Processing helix chain 'n' and resid 265 through 269 removed outlier: 3.715A pdb=" N SER n 269 " --> pdb=" O ASP n 266 " (cutoff:3.500A) Processing helix chain 'o' and resid 20 through 66 removed outlier: 4.875A pdb=" N ILE o 26 " --> pdb=" O LEU o 22 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ILE o 27 " --> pdb=" O ASP o 23 " (cutoff:3.500A) Processing helix chain 'o' and resid 134 through 139 removed outlier: 3.925A pdb=" N LEU o 138 " --> pdb=" O SER o 134 " (cutoff:3.500A) Processing helix chain 'o' and resid 167 through 182 Processing helix chain 'o' and resid 196 through 204 Processing helix chain 'o' and resid 205 through 209 removed outlier: 3.797A pdb=" N HIS o 209 " --> pdb=" O PHE o 206 " (cutoff:3.500A) Processing helix chain 'p' and resid 20 through 63 removed outlier: 3.593A pdb=" N THR p 34 " --> pdb=" O ALA p 30 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N THR p 63 " --> pdb=" O LYS p 59 " (cutoff:3.500A) Processing helix chain 'p' and resid 135 through 140 removed outlier: 4.501A pdb=" N ASN p 140 " --> pdb=" O SER p 136 " (cutoff:3.500A) Processing helix chain 'p' and resid 167 through 181 Processing helix chain 'p' and resid 196 through 204 Processing helix chain 'p' and resid 205 through 209 removed outlier: 4.094A pdb=" N HIS p 209 " --> pdb=" O PHE p 206 " (cutoff:3.500A) Processing helix chain 'p' and resid 264 through 269 removed outlier: 3.699A pdb=" N SER p 269 " --> pdb=" O PRO p 265 " (cutoff:3.500A) Processing helix chain 'q' and resid 20 through 66 removed outlier: 3.689A pdb=" N ASN q 44 " --> pdb=" O TYR q 40 " (cutoff:3.500A) Processing helix chain 'q' and resid 105 through 109 removed outlier: 4.248A pdb=" N THR q 109 " --> pdb=" O PRO q 106 " (cutoff:3.500A) Processing helix chain 'q' and resid 167 through 182 removed outlier: 3.616A pdb=" N TYR q 177 " --> pdb=" O LEU q 173 " (cutoff:3.500A) Processing helix chain 'q' and resid 196 through 204 Processing helix chain 'q' and resid 205 through 210 removed outlier: 3.539A pdb=" N ASP q 210 " --> pdb=" O LEU q 207 " (cutoff:3.500A) Processing helix chain 'q' and resid 264 through 269 removed outlier: 3.614A pdb=" N SER q 269 " --> pdb=" O PRO q 265 " (cutoff:3.500A) Processing helix chain 'r' and resid 20 through 66 Processing helix chain 'r' and resid 134 through 139 removed outlier: 4.271A pdb=" N LEU r 138 " --> pdb=" O SER r 134 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ALA r 139 " --> pdb=" O PRO r 135 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 134 through 139' Processing helix chain 'r' and resid 167 through 181 Processing helix chain 'r' and resid 196 through 204 Processing helix chain 'r' and resid 205 through 210 Processing helix chain 'r' and resid 264 through 269 removed outlier: 3.964A pdb=" N SER r 269 " --> pdb=" O PRO r 265 " (cutoff:3.500A) Processing helix chain 's' and resid 20 through 66 removed outlier: 3.606A pdb=" N ALA s 64 " --> pdb=" O GLY s 60 " (cutoff:3.500A) Processing helix chain 's' and resid 134 through 139 removed outlier: 3.867A pdb=" N LEU s 138 " --> pdb=" O SER s 134 " (cutoff:3.500A) Processing helix chain 's' and resid 167 through 182 Processing helix chain 's' and resid 196 through 204 Processing helix chain 's' and resid 205 through 209 removed outlier: 3.678A pdb=" N HIS s 209 " --> pdb=" O PHE s 206 " (cutoff:3.500A) Processing helix chain 's' and resid 264 through 269 removed outlier: 4.203A pdb=" N SER s 269 " --> pdb=" O PRO s 265 " (cutoff:3.500A) Processing helix chain 't' and resid 20 through 66 removed outlier: 3.527A pdb=" N ILE t 32 " --> pdb=" O LEU t 28 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASN t 44 " --> pdb=" O TYR t 40 " (cutoff:3.500A) Processing helix chain 't' and resid 134 through 139 removed outlier: 3.987A pdb=" N LEU t 138 " --> pdb=" O SER t 134 " (cutoff:3.500A) Processing helix chain 't' and resid 167 through 182 Processing helix chain 't' and resid 196 through 204 Processing helix chain 't' and resid 205 through 209 removed outlier: 3.530A pdb=" N HIS t 209 " --> pdb=" O PHE t 206 " (cutoff:3.500A) Processing helix chain 'u' and resid 20 through 65 removed outlier: 4.297A pdb=" N ALA u 25 " --> pdb=" O GLY u 21 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA u 64 " --> pdb=" O GLY u 60 " (cutoff:3.500A) Processing helix chain 'u' and resid 134 through 139 removed outlier: 4.131A pdb=" N LEU u 138 " --> pdb=" O SER u 134 " (cutoff:3.500A) Processing helix chain 'u' and resid 167 through 182 Processing helix chain 'u' and resid 196 through 204 Processing helix chain 'u' and resid 205 through 210 Processing helix chain 'u' and resid 264 through 269 removed outlier: 4.066A pdb=" N SER u 269 " --> pdb=" O PRO u 265 " (cutoff:3.500A) Processing helix chain 'v' and resid 20 through 66 Processing helix chain 'v' and resid 134 through 139 removed outlier: 4.141A pdb=" N LEU v 138 " --> pdb=" O SER v 134 " (cutoff:3.500A) Processing helix chain 'v' and resid 167 through 182 Processing helix chain 'v' and resid 196 through 204 removed outlier: 3.687A pdb=" N GLN v 202 " --> pdb=" O SER v 198 " (cutoff:3.500A) Processing helix chain 'v' and resid 205 through 209 removed outlier: 3.690A pdb=" N HIS v 209 " --> pdb=" O PHE v 206 " (cutoff:3.500A) Processing helix chain 'w' and resid 20 through 66 removed outlier: 3.791A pdb=" N ALA w 30 " --> pdb=" O ILE w 26 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ILE w 43 " --> pdb=" O ALA w 39 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ASN w 44 " --> pdb=" O TYR w 40 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ILE w 57 " --> pdb=" O ALA w 53 " (cutoff:3.500A) Processing helix chain 'w' and resid 116 through 119 Processing helix chain 'w' and resid 134 through 139 removed outlier: 4.115A pdb=" N LEU w 138 " --> pdb=" O SER w 134 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ALA w 139 " --> pdb=" O PRO w 135 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 134 through 139' Processing helix chain 'w' and resid 167 through 182 Processing helix chain 'w' and resid 196 through 204 removed outlier: 4.402A pdb=" N GLN w 202 " --> pdb=" O SER w 198 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ILE w 203 " --> pdb=" O SER w 199 " (cutoff:3.500A) Processing helix chain 'w' and resid 205 through 208 Processing helix chain 'x' and resid 20 through 66 removed outlier: 4.686A pdb=" N ILE x 26 " --> pdb=" O LEU x 22 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ILE x 27 " --> pdb=" O ASP x 23 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ILE x 57 " --> pdb=" O ALA x 53 " (cutoff:3.500A) Processing helix chain 'x' and resid 134 through 139 removed outlier: 4.202A pdb=" N LEU x 138 " --> pdb=" O SER x 134 " (cutoff:3.500A) Processing helix chain 'x' and resid 167 through 181 removed outlier: 3.556A pdb=" N LEU x 173 " --> pdb=" O TYR x 169 " (cutoff:3.500A) Processing helix chain 'x' and resid 196 through 204 Processing helix chain 'x' and resid 205 through 210 removed outlier: 3.914A pdb=" N HIS x 209 " --> pdb=" O PHE x 206 " (cutoff:3.500A) Processing helix chain 'x' and resid 264 through 269 removed outlier: 4.025A pdb=" N SER x 269 " --> pdb=" O PRO x 265 " (cutoff:3.500A) Processing helix chain 'y' and resid 20 through 62 removed outlier: 3.636A pdb=" N THR y 24 " --> pdb=" O ALA y 20 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N THR y 34 " --> pdb=" O ALA y 30 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N GLN y 51 " --> pdb=" O LEU y 47 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N GLU y 62 " --> pdb=" O ASN y 58 " (cutoff:3.500A) Processing helix chain 'y' and resid 136 through 140 removed outlier: 3.682A pdb=" N ALA y 139 " --> pdb=" O SER y 136 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ASN y 140 " --> pdb=" O GLU y 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'y' and resid 136 through 140' Processing helix chain 'y' and resid 167 through 182 Processing helix chain 'y' and resid 196 through 204 Processing helix chain 'y' and resid 205 through 208 removed outlier: 3.633A pdb=" N ALA y 208 " --> pdb=" O PRO y 205 " (cutoff:3.500A) No H-bonds generated for 'chain 'y' and resid 205 through 208' Processing helix chain 'y' and resid 264 through 269 removed outlier: 3.896A pdb=" N SER y 269 " --> pdb=" O PRO y 265 " (cutoff:3.500A) Processing helix chain 'z' and resid 20 through 66 Processing helix chain 'z' and resid 134 through 139 removed outlier: 4.151A pdb=" N LEU z 138 " --> pdb=" O SER z 134 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N ALA z 139 " --> pdb=" O PRO z 135 " (cutoff:3.500A) No H-bonds generated for 'chain 'z' and resid 134 through 139' Processing helix chain 'z' and resid 167 through 181 removed outlier: 3.565A pdb=" N TYR z 177 " --> pdb=" O LEU z 173 " (cutoff:3.500A) Processing helix chain 'z' and resid 196 through 204 removed outlier: 4.169A pdb=" N GLN z 202 " --> pdb=" O SER z 198 " (cutoff:3.500A) Processing helix chain 'z' and resid 205 through 209 Processing helix chain 'z' and resid 264 through 269 removed outlier: 3.887A pdb=" N SER z 269 " --> pdb=" O PRO z 265 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain '0' and resid 234 through 241 removed outlier: 6.713A pdb=" N VAL 0 256 " --> pdb=" O VAL 0 240 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N TRP 0 88 " --> pdb=" O ALA 0 77 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N THR 0 92 " --> pdb=" O SER 0 73 " (cutoff:3.500A) removed outlier: 6.564A pdb=" N SER 0 73 " --> pdb=" O THR 0 92 " (cutoff:3.500A) removed outlier: 6.087A pdb=" N SER 0 94 " --> pdb=" O SER 0 71 " (cutoff:3.500A) removed outlier: 5.887A pdb=" N SER 0 71 " --> pdb=" O SER 0 94 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain '0' and resid 102 through 103 Processing sheet with id=AA3, first strand: chain '0' and resid 110 through 115 removed outlier: 3.658A pdb=" N ALA 0 110 " --> pdb=" O THR 0 282 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N THR 0 282 " --> pdb=" O ALA 0 110 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N THR 0 278 " --> pdb=" O THR 0 114 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain '0' and resid 155 through 157 Processing sheet with id=AA5, first strand: chain '0' and resid 190 through 193 removed outlier: 4.019A pdb=" N PHE 0 213 " --> pdb=" O ALA 0 228 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain '1' and resid 68 through 69 removed outlier: 6.514A pdb=" N VAL 1 256 " --> pdb=" O VAL 1 240 " (cutoff:3.500A) removed outlier: 6.497A pdb=" N ALA 1 235 " --> pdb=" O TYR 1 126 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N TYR 1 128 " --> pdb=" O ALA 1 235 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N THR 1 237 " --> pdb=" O TYR 1 128 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain '1' and resid 68 through 69 removed outlier: 3.991A pdb=" N TRP 1 88 " --> pdb=" O ALA 1 77 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain '1' and resid 102 through 103 Processing sheet with id=AA9, first strand: chain '1' and resid 110 through 115 removed outlier: 3.525A pdb=" N GLN 1 275 " --> pdb=" O VAL 1 295 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain '1' and resid 153 through 157 Processing sheet with id=AB2, first strand: chain '1' and resid 190 through 193 Processing sheet with id=AB3, first strand: chain '2' and resid 68 through 69 removed outlier: 6.374A pdb=" N VAL 2 256 " --> pdb=" O VAL 2 240 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain '2' and resid 102 through 103 Processing sheet with id=AB5, first strand: chain '2' and resid 120 through 121 removed outlier: 3.522A pdb=" N ALA 2 115 " --> pdb=" O ILE 2 120 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLN 2 275 " --> pdb=" O VAL 2 295 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain '2' and resid 153 through 157 Processing sheet with id=AB7, first strand: chain '2' and resid 190 through 193 removed outlier: 3.524A pdb=" N THR 2 193 " --> pdb=" O TYR 2 227 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain '2' and resid 216 through 219 Processing sheet with id=AB9, first strand: chain '3' and resid 68 through 69 removed outlier: 6.530A pdb=" N VAL 3 256 " --> pdb=" O VAL 3 240 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain '3' and resid 68 through 69 removed outlier: 4.101A pdb=" N TRP 3 88 " --> pdb=" O ALA 3 77 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain '3' and resid 102 through 103 Processing sheet with id=AC3, first strand: chain '3' and resid 110 through 111 Processing sheet with id=AC4, first strand: chain '3' and resid 110 through 111 removed outlier: 3.862A pdb=" N GLN 3 275 " --> pdb=" O VAL 3 295 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain '3' and resid 153 through 157 Processing sheet with id=AC6, first strand: chain '3' and resid 191 through 193 removed outlier: 3.803A pdb=" N PHE 3 215 " --> pdb=" O TYR 3 226 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain '4' and resid 68 through 70 removed outlier: 6.464A pdb=" N VAL 4 256 " --> pdb=" O VAL 4 240 " (cutoff:3.500A) removed outlier: 8.177A pdb=" N THR 4 237 " --> pdb=" O GLU 4 127 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N THR 4 129 " --> pdb=" O THR 4 237 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain '4' and resid 68 through 70 removed outlier: 3.891A pdb=" N TRP 4 88 " --> pdb=" O ALA 4 77 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain '4' and resid 102 through 103 Processing sheet with id=AD1, first strand: chain '4' and resid 110 through 115 removed outlier: 3.829A pdb=" N GLN 4 275 " --> pdb=" O VAL 4 295 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain '4' and resid 153 through 155 removed outlier: 3.510A pdb=" N TYR 4 164 " --> pdb=" O ASN 4 153 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain '4' and resid 190 through 193 Processing sheet with id=AD4, first strand: chain '5' and resid 68 through 70 removed outlier: 6.735A pdb=" N ALA 5 77 " --> pdb=" O TYR 5 87 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N ILE 5 89 " --> pdb=" O LEU 5 75 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N LEU 5 75 " --> pdb=" O ILE 5 89 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain '5' and resid 68 through 70 removed outlier: 6.446A pdb=" N VAL 5 256 " --> pdb=" O VAL 5 240 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain '5' and resid 102 through 103 Processing sheet with id=AD7, first strand: chain '5' and resid 120 through 121 removed outlier: 3.625A pdb=" N ILE 5 120 " --> pdb=" O ALA 5 115 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLN 5 275 " --> pdb=" O VAL 5 295 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain '5' and resid 153 through 157 Processing sheet with id=AD9, first strand: chain '5' and resid 190 through 193 Processing sheet with id=AE1, first strand: chain '5' and resid 217 through 219 Processing sheet with id=AE2, first strand: chain '6' and resid 68 through 70 removed outlier: 3.700A pdb=" N TRP 6 88 " --> pdb=" O ALA 6 77 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain '6' and resid 68 through 70 removed outlier: 6.501A pdb=" N VAL 6 256 " --> pdb=" O VAL 6 240 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain '6' and resid 102 through 103 Processing sheet with id=AE5, first strand: chain '6' and resid 120 through 121 removed outlier: 3.672A pdb=" N GLN 6 275 " --> pdb=" O VAL 6 295 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain '6' and resid 155 through 157 Processing sheet with id=AE7, first strand: chain '6' and resid 190 through 193 Processing sheet with id=AE8, first strand: chain '7' and resid 75 through 78 removed outlier: 3.574A pdb=" N TRP 7 88 " --> pdb=" O ALA 7 77 " (cutoff:3.500A) removed outlier: 6.546A pdb=" N VAL 7 256 " --> pdb=" O VAL 7 240 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N VAL 7 240 " --> pdb=" O VAL 7 256 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain '7' and resid 102 through 103 Processing sheet with id=AF1, first strand: chain '7' and resid 120 through 122 removed outlier: 3.757A pdb=" N GLN 7 275 " --> pdb=" O VAL 7 295 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N VAL 7 295 " --> pdb=" O GLN 7 275 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain '7' and resid 153 through 154 Processing sheet with id=AF3, first strand: chain '7' and resid 190 through 193 removed outlier: 3.664A pdb=" N VAL 7 224 " --> pdb=" O LEU 7 217 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'A' and resid 68 through 69 removed outlier: 3.676A pdb=" N SER A 94 " --> pdb=" O THR A 69 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N VAL A 256 " --> pdb=" O VAL A 240 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N ALA A 235 " --> pdb=" O TYR A 126 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N TYR A 128 " --> pdb=" O ALA A 235 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N THR A 237 " --> pdb=" O TYR A 128 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'A' and resid 102 through 103 Processing sheet with id=AF6, first strand: chain 'A' and resid 110 through 115 removed outlier: 3.724A pdb=" N GLN A 280 " --> pdb=" O SER A 112 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLN A 275 " --> pdb=" O VAL A 295 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL A 295 " --> pdb=" O GLN A 275 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'A' and resid 153 through 157 Processing sheet with id=AF8, first strand: chain 'A' and resid 211 through 219 removed outlier: 3.578A pdb=" N PHE A 213 " --> pdb=" O ALA A 228 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ILE A 219 " --> pdb=" O THR A 222 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'B' and resid 68 through 69 removed outlier: 6.897A pdb=" N VAL B 256 " --> pdb=" O VAL B 240 " (cutoff:3.500A) removed outlier: 8.098A pdb=" N THR B 237 " --> pdb=" O GLU B 127 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N THR B 129 " --> pdb=" O THR B 237 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'B' and resid 68 through 69 removed outlier: 6.899A pdb=" N ALA B 77 " --> pdb=" O TYR B 87 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N ILE B 89 " --> pdb=" O LEU B 75 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N LEU B 75 " --> pdb=" O ILE B 89 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'B' and resid 120 through 122 removed outlier: 3.575A pdb=" N ILE B 120 " --> pdb=" O ALA B 115 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N PHE B 113 " --> pdb=" O TYR B 122 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N GLN B 280 " --> pdb=" O SER B 112 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N GLN B 275 " --> pdb=" O VAL B 295 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N VAL B 295 " --> pdb=" O GLN B 275 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'B' and resid 153 through 157 Processing sheet with id=AG4, first strand: chain 'B' and resid 190 through 193 removed outlier: 3.569A pdb=" N ILE B 219 " --> pdb=" O THR B 222 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N PHE B 213 " --> pdb=" O ALA B 228 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'C' and resid 68 through 69 removed outlier: 6.509A pdb=" N VAL C 256 " --> pdb=" O VAL C 240 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLU C 127 " --> pdb=" O ALA C 235 " (cutoff:3.500A) removed outlier: 8.280A pdb=" N THR C 237 " --> pdb=" O GLU C 127 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N THR C 129 " --> pdb=" O THR C 237 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'C' and resid 68 through 69 removed outlier: 3.925A pdb=" N TRP C 88 " --> pdb=" O ALA C 77 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'C' and resid 102 through 103 Processing sheet with id=AG8, first strand: chain 'C' and resid 114 through 115 removed outlier: 3.932A pdb=" N GLN C 275 " --> pdb=" O VAL C 295 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'C' and resid 153 through 157 Processing sheet with id=AH1, first strand: chain 'C' and resid 190 through 193 removed outlier: 3.572A pdb=" N PHE C 215 " --> pdb=" O TYR C 226 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ALA C 228 " --> pdb=" O PHE C 213 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'D' and resid 68 through 69 removed outlier: 6.377A pdb=" N VAL D 256 " --> pdb=" O VAL D 240 " (cutoff:3.500A) removed outlier: 7.916A pdb=" N THR D 237 " --> pdb=" O GLU D 127 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N THR D 129 " --> pdb=" O THR D 237 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'D' and resid 68 through 69 removed outlier: 6.809A pdb=" N ALA D 77 " --> pdb=" O TYR D 87 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N ILE D 89 " --> pdb=" O LEU D 75 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N LEU D 75 " --> pdb=" O ILE D 89 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'D' and resid 102 through 103 Processing sheet with id=AH5, first strand: chain 'D' and resid 110 through 115 removed outlier: 3.589A pdb=" N GLN D 280 " --> pdb=" O SER D 112 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N GLN D 275 " --> pdb=" O VAL D 295 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL D 295 " --> pdb=" O GLN D 275 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'D' and resid 153 through 157 removed outlier: 3.581A pdb=" N TYR D 164 " --> pdb=" O ASN D 153 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'D' and resid 214 through 219 Processing sheet with id=AH8, first strand: chain 'E' and resid 68 through 69 removed outlier: 6.546A pdb=" N VAL E 256 " --> pdb=" O VAL E 240 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'E' and resid 68 through 69 removed outlier: 3.888A pdb=" N TRP E 88 " --> pdb=" O ALA E 77 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'E' and resid 120 through 122 removed outlier: 3.782A pdb=" N ILE E 120 " --> pdb=" O ALA E 115 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ALA E 115 " --> pdb=" O ILE E 120 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N PHE E 113 " --> pdb=" O TYR E 122 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLN E 280 " --> pdb=" O SER E 112 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLN E 275 " --> pdb=" O VAL E 295 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'E' and resid 153 through 157 Processing sheet with id=AI3, first strand: chain 'E' and resid 190 through 193 removed outlier: 3.589A pdb=" N PHE E 213 " --> pdb=" O ALA E 228 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'F' and resid 68 through 69 removed outlier: 6.592A pdb=" N VAL F 256 " --> pdb=" O VAL F 240 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA F 235 " --> pdb=" O TYR F 126 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N TYR F 128 " --> pdb=" O ALA F 235 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N THR F 237 " --> pdb=" O TYR F 128 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'F' and resid 102 through 103 Processing sheet with id=AI6, first strand: chain 'F' and resid 120 through 122 removed outlier: 3.588A pdb=" N ILE F 120 " --> pdb=" O ALA F 115 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N PHE F 113 " --> pdb=" O TYR F 122 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLN F 280 " --> pdb=" O SER F 112 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N GLN F 275 " --> pdb=" O VAL F 295 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N VAL F 295 " --> pdb=" O GLN F 275 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'F' and resid 153 through 157 Processing sheet with id=AI8, first strand: chain 'F' and resid 190 through 193 removed outlier: 3.540A pdb=" N THR F 193 " --> pdb=" O TYR F 227 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N TYR F 227 " --> pdb=" O THR F 193 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N PHE F 215 " --> pdb=" O TYR F 226 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'G' and resid 68 through 70 removed outlier: 6.525A pdb=" N VAL G 256 " --> pdb=" O VAL G 240 " (cutoff:3.500A) removed outlier: 8.102A pdb=" N THR G 237 " --> pdb=" O GLU G 127 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N THR G 129 " --> pdb=" O THR G 237 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'G' and resid 68 through 70 removed outlier: 3.662A pdb=" N TRP G 88 " --> pdb=" O ALA G 77 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'G' and resid 102 through 103 Processing sheet with id=AJ3, first strand: chain 'G' and resid 120 through 121 removed outlier: 3.746A pdb=" N GLN G 275 " --> pdb=" O VAL G 295 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'G' and resid 153 through 157 removed outlier: 3.529A pdb=" N TYR G 164 " --> pdb=" O ASN G 153 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'G' and resid 190 through 193 Processing sheet with id=AJ6, first strand: chain 'H' and resid 68 through 69 removed outlier: 6.562A pdb=" N VAL H 256 " --> pdb=" O VAL H 240 " (cutoff:3.500A) removed outlier: 8.071A pdb=" N THR H 237 " --> pdb=" O GLU H 127 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N THR H 129 " --> pdb=" O THR H 237 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'H' and resid 102 through 103 Processing sheet with id=AJ8, first strand: chain 'H' and resid 110 through 115 removed outlier: 3.703A pdb=" N GLN H 275 " --> pdb=" O VAL H 295 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'H' and resid 155 through 157 Processing sheet with id=AK1, first strand: chain 'H' and resid 191 through 193 Processing sheet with id=AK2, first strand: chain 'I' and resid 68 through 69 removed outlier: 6.479A pdb=" N VAL I 256 " --> pdb=" O VAL I 240 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'I' and resid 68 through 69 removed outlier: 3.995A pdb=" N TRP I 88 " --> pdb=" O ALA I 77 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'I' and resid 102 through 103 Processing sheet with id=AK5, first strand: chain 'I' and resid 110 through 115 removed outlier: 3.607A pdb=" N ALA I 110 " --> pdb=" O THR I 282 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N GLN I 275 " --> pdb=" O VAL I 295 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N VAL I 295 " --> pdb=" O GLN I 275 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'I' and resid 153 through 157 Processing sheet with id=AK7, first strand: chain 'I' and resid 190 through 193 Processing sheet with id=AK8, first strand: chain 'J' and resid 68 through 69 removed outlier: 6.582A pdb=" N VAL J 256 " --> pdb=" O VAL J 240 " (cutoff:3.500A) removed outlier: 8.066A pdb=" N THR J 237 " --> pdb=" O GLU J 127 " (cutoff:3.500A) removed outlier: 4.603A pdb=" N THR J 129 " --> pdb=" O THR J 237 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'J' and resid 68 through 69 removed outlier: 4.095A pdb=" N TRP J 88 " --> pdb=" O ALA J 77 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'J' and resid 102 through 103 Processing sheet with id=AL2, first strand: chain 'J' and resid 109 through 115 removed outlier: 3.754A pdb=" N GLN J 275 " --> pdb=" O VAL J 295 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N VAL J 295 " --> pdb=" O GLN J 275 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'J' and resid 153 through 157 Processing sheet with id=AL4, first strand: chain 'J' and resid 190 through 193 removed outlier: 3.626A pdb=" N PHE J 215 " --> pdb=" O TYR J 226 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'K' and resid 68 through 69 removed outlier: 6.639A pdb=" N ALA K 77 " --> pdb=" O TYR K 87 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N ILE K 89 " --> pdb=" O LEU K 75 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N LEU K 75 " --> pdb=" O ILE K 89 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'K' and resid 68 through 69 removed outlier: 6.639A pdb=" N VAL K 256 " --> pdb=" O VAL K 240 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'K' and resid 102 through 103 Processing sheet with id=AL8, first strand: chain 'K' and resid 110 through 115 removed outlier: 3.578A pdb=" N ALA K 110 " --> pdb=" O THR K 282 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'K' and resid 153 through 157 Processing sheet with id=AM1, first strand: chain 'K' and resid 191 through 193 removed outlier: 3.690A pdb=" N PHE K 215 " --> pdb=" O TYR K 226 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'L' and resid 68 through 69 removed outlier: 6.484A pdb=" N VAL L 256 " --> pdb=" O VAL L 240 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'L' and resid 68 through 69 removed outlier: 3.847A pdb=" N TRP L 88 " --> pdb=" O ALA L 77 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'L' and resid 102 through 103 Processing sheet with id=AM5, first strand: chain 'L' and resid 110 through 115 removed outlier: 3.747A pdb=" N GLN L 280 " --> pdb=" O SER L 112 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLN L 275 " --> pdb=" O VAL L 295 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'L' and resid 153 through 157 Processing sheet with id=AM7, first strand: chain 'L' and resid 190 through 193 Processing sheet with id=AM8, first strand: chain 'L' and resid 216 through 219 removed outlier: 4.241A pdb=" N ILE L 219 " --> pdb=" O THR L 222 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'M' and resid 68 through 70 removed outlier: 6.717A pdb=" N ALA M 77 " --> pdb=" O TYR M 87 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'M' and resid 68 through 70 removed outlier: 6.596A pdb=" N VAL M 256 " --> pdb=" O VAL M 240 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'M' and resid 102 through 103 Processing sheet with id=AN3, first strand: chain 'M' and resid 120 through 121 removed outlier: 3.773A pdb=" N GLN M 275 " --> pdb=" O VAL M 295 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'M' and resid 153 through 157 Processing sheet with id=AN5, first strand: chain 'M' and resid 190 through 193 Processing sheet with id=AN6, first strand: chain 'N' and resid 68 through 70 removed outlier: 6.775A pdb=" N ALA N 77 " --> pdb=" O TYR N 87 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'N' and resid 68 through 70 removed outlier: 6.395A pdb=" N VAL N 256 " --> pdb=" O VAL N 240 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'N' and resid 102 through 103 Processing sheet with id=AN9, first strand: chain 'N' and resid 110 through 115 removed outlier: 3.545A pdb=" N GLN N 280 " --> pdb=" O SER N 112 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLN N 275 " --> pdb=" O VAL N 295 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'N' and resid 153 through 157 removed outlier: 3.587A pdb=" N ASN N 157 " --> pdb=" O GLN N 160 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'N' and resid 190 through 193 removed outlier: 3.527A pdb=" N THR N 193 " --> pdb=" O TYR N 227 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'N' and resid 216 through 218 Processing sheet with id=AO4, first strand: chain 'O' and resid 68 through 70 removed outlier: 3.726A pdb=" N TRP O 88 " --> pdb=" O ALA O 77 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'O' and resid 68 through 70 removed outlier: 6.760A pdb=" N VAL O 256 " --> pdb=" O VAL O 240 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL O 240 " --> pdb=" O VAL O 256 " (cutoff:3.500A) removed outlier: 7.856A pdb=" N THR O 237 " --> pdb=" O GLU O 127 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N THR O 129 " --> pdb=" O THR O 237 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'O' and resid 102 through 103 Processing sheet with id=AO7, first strand: chain 'O' and resid 120 through 121 Processing sheet with id=AO8, first strand: chain 'O' and resid 153 through 157 Processing sheet with id=AO9, first strand: chain 'O' and resid 211 through 219 removed outlier: 3.831A pdb=" N ASN O 211 " --> pdb=" O VAL O 230 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N VAL O 230 " --> pdb=" O ASN O 211 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N PHE O 213 " --> pdb=" O ALA O 228 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA O 228 " --> pdb=" O PHE O 213 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N ILE O 219 " --> pdb=" O THR O 222 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'P' and resid 68 through 77 removed outlier: 5.808A pdb=" N SER P 71 " --> pdb=" O SER P 94 " (cutoff:3.500A) removed outlier: 5.764A pdb=" N SER P 94 " --> pdb=" O SER P 71 " (cutoff:3.500A) removed outlier: 6.341A pdb=" N SER P 73 " --> pdb=" O THR P 92 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N THR P 92 " --> pdb=" O SER P 73 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N TRP P 88 " --> pdb=" O ALA P 77 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N VAL P 256 " --> pdb=" O VAL P 240 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLU P 127 " --> pdb=" O ALA P 235 " (cutoff:3.500A) removed outlier: 8.037A pdb=" N THR P 237 " --> pdb=" O GLU P 127 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N THR P 129 " --> pdb=" O THR P 237 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'P' and resid 102 through 103 Processing sheet with id=AP3, first strand: chain 'P' and resid 110 through 115 Processing sheet with id=AP4, first strand: chain 'P' and resid 153 through 157 Processing sheet with id=AP5, first strand: chain 'P' and resid 190 through 193 Processing sheet with id=AP6, first strand: chain 'Q' and resid 68 through 70 removed outlier: 6.485A pdb=" N VAL Q 256 " --> pdb=" O VAL Q 240 " (cutoff:3.500A) removed outlier: 8.178A pdb=" N THR Q 237 " --> pdb=" O GLU Q 127 " (cutoff:3.500A) removed outlier: 4.733A pdb=" N THR Q 129 " --> pdb=" O THR Q 237 " (cutoff:3.500A) Processing sheet with id=AP7, first strand: chain 'Q' and resid 68 through 70 removed outlier: 3.995A pdb=" N TRP Q 88 " --> pdb=" O ALA Q 77 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'Q' and resid 102 through 103 Processing sheet with id=AP9, first strand: chain 'Q' and resid 110 through 115 removed outlier: 3.760A pdb=" N GLN Q 275 " --> pdb=" O VAL Q 295 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N VAL Q 295 " --> pdb=" O GLN Q 275 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'Q' and resid 153 through 157 Processing sheet with id=AQ2, first strand: chain 'Q' and resid 190 through 193 Processing sheet with id=AQ3, first strand: chain 'R' and resid 68 through 69 Processing sheet with id=AQ4, first strand: chain 'R' and resid 68 through 69 removed outlier: 6.789A pdb=" N VAL R 256 " --> pdb=" O VAL R 240 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N VAL R 240 " --> pdb=" O VAL R 256 " (cutoff:3.500A) removed outlier: 8.213A pdb=" N THR R 237 " --> pdb=" O GLU R 127 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N THR R 129 " --> pdb=" O THR R 237 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'R' and resid 102 through 103 Processing sheet with id=AQ6, first strand: chain 'R' and resid 121 through 122 removed outlier: 3.620A pdb=" N SER R 112 " --> pdb=" O GLN R 280 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLN R 280 " --> pdb=" O SER R 112 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N THR R 114 " --> pdb=" O THR R 278 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N THR R 278 " --> pdb=" O THR R 114 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain 'R' and resid 153 through 157 Processing sheet with id=AQ8, first strand: chain 'R' and resid 190 through 192 Processing sheet with id=AQ9, first strand: chain 'R' and resid 217 through 219 Processing sheet with id=AR1, first strand: chain 'S' and resid 68 through 69 removed outlier: 6.451A pdb=" N VAL S 256 " --> pdb=" O VAL S 240 " (cutoff:3.500A) removed outlier: 8.170A pdb=" N THR S 237 " --> pdb=" O GLU S 127 " (cutoff:3.500A) removed outlier: 4.800A pdb=" N THR S 129 " --> pdb=" O THR S 237 " (cutoff:3.500A) Processing sheet with id=AR2, first strand: chain 'S' and resid 68 through 69 removed outlier: 3.595A pdb=" N TRP S 88 " --> pdb=" O ALA S 77 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain 'S' and resid 102 through 103 Processing sheet with id=AR4, first strand: chain 'S' and resid 109 through 115 removed outlier: 3.511A pdb=" N ALA S 110 " --> pdb=" O THR S 282 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N GLN S 275 " --> pdb=" O VAL S 295 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL S 295 " --> pdb=" O GLN S 275 " (cutoff:3.500A) Processing sheet with id=AR5, first strand: chain 'S' and resid 153 through 157 Processing sheet with id=AR6, first strand: chain 'S' and resid 190 through 193 Processing sheet with id=AR7, first strand: chain 'S' and resid 217 through 219 Processing sheet with id=AR8, first strand: chain 'T' and resid 68 through 69 removed outlier: 6.427A pdb=" N VAL T 256 " --> pdb=" O VAL T 240 " (cutoff:3.500A) removed outlier: 8.227A pdb=" N THR T 237 " --> pdb=" O GLU T 127 " (cutoff:3.500A) removed outlier: 4.841A pdb=" N THR T 129 " --> pdb=" O THR T 237 " (cutoff:3.500A) Processing sheet with id=AR9, first strand: chain 'T' and resid 68 through 69 removed outlier: 6.651A pdb=" N ALA T 77 " --> pdb=" O TYR T 87 " (cutoff:3.500A) removed outlier: 4.821A pdb=" N ILE T 89 " --> pdb=" O LEU T 75 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N LEU T 75 " --> pdb=" O ILE T 89 " (cutoff:3.500A) Processing sheet with id=AS1, first strand: chain 'T' and resid 102 through 103 Processing sheet with id=AS2, first strand: chain 'T' and resid 110 through 115 removed outlier: 3.778A pdb=" N GLN T 275 " --> pdb=" O VAL T 295 " (cutoff:3.500A) Processing sheet with id=AS3, first strand: chain 'T' and resid 153 through 157 Processing sheet with id=AS4, first strand: chain 'T' and resid 190 through 193 Processing sheet with id=AS5, first strand: chain 'U' and resid 68 through 71 removed outlier: 3.795A pdb=" N THR U 92 " --> pdb=" O SER U 71 " (cutoff:3.500A) removed outlier: 6.663A pdb=" N ALA U 77 " --> pdb=" O TYR U 87 " (cutoff:3.500A) Processing sheet with id=AS6, first strand: chain 'U' and resid 68 through 71 removed outlier: 3.795A pdb=" N THR U 92 " --> pdb=" O SER U 71 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N VAL U 256 " --> pdb=" O VAL U 240 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N VAL U 240 " --> pdb=" O VAL U 256 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLY U 258 " --> pdb=" O TYR U 238 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N TYR U 238 " --> pdb=" O GLY U 258 " (cutoff:3.500A) Processing sheet with id=AS7, first strand: chain 'U' and resid 102 through 103 Processing sheet with id=AS8, first strand: chain 'U' and resid 110 through 115 removed outlier: 4.018A pdb=" N THR U 278 " --> pdb=" O THR U 114 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N GLN U 275 " --> pdb=" O VAL U 295 " (cutoff:3.500A) Processing sheet with id=AS9, first strand: chain 'U' and resid 153 through 157 Processing sheet with id=AT1, first strand: chain 'U' and resid 190 through 192 removed outlier: 3.659A pdb=" N PHE U 215 " --> pdb=" O TYR U 226 " (cutoff:3.500A) Processing sheet with id=AT2, first strand: chain 'V' and resid 68 through 70 removed outlier: 6.450A pdb=" N VAL V 256 " --> pdb=" O VAL V 240 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain 'V' and resid 68 through 70 removed outlier: 6.704A pdb=" N ALA V 77 " --> pdb=" O TYR V 87 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N ILE V 89 " --> pdb=" O LEU V 75 " (cutoff:3.500A) removed outlier: 6.501A pdb=" N LEU V 75 " --> pdb=" O ILE V 89 " (cutoff:3.500A) Processing sheet with id=AT4, first strand: chain 'V' and resid 102 through 103 Processing sheet with id=AT5, first strand: chain 'V' and resid 120 through 122 removed outlier: 3.829A pdb=" N GLN V 275 " --> pdb=" O VAL V 295 " (cutoff:3.500A) Processing sheet with id=AT6, first strand: chain 'V' and resid 156 through 157 Processing sheet with id=AT7, first strand: chain 'V' and resid 190 through 193 Processing sheet with id=AT8, first strand: chain 'W' and resid 68 through 70 removed outlier: 3.893A pdb=" N TRP W 88 " --> pdb=" O ALA W 77 " (cutoff:3.500A) Processing sheet with id=AT9, first strand: chain 'W' and resid 68 through 70 removed outlier: 6.473A pdb=" N VAL W 256 " --> pdb=" O VAL W 240 " (cutoff:3.500A) Processing sheet with id=AU1, first strand: chain 'W' and resid 102 through 103 Processing sheet with id=AU2, first strand: chain 'W' and resid 120 through 121 removed outlier: 3.737A pdb=" N GLN W 275 " --> pdb=" O VAL W 295 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N VAL W 295 " --> pdb=" O GLN W 275 " (cutoff:3.500A) Processing sheet with id=AU3, first strand: chain 'W' and resid 153 through 157 Processing sheet with id=AU4, first strand: chain 'W' and resid 190 through 193 Processing sheet with id=AU5, first strand: chain 'W' and resid 216 through 219 Processing sheet with id=AU6, first strand: chain 'X' and resid 68 through 78 removed outlier: 3.586A pdb=" N SER X 71 " --> pdb=" O THR X 92 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N THR X 92 " --> pdb=" O SER X 71 " (cutoff:3.500A) removed outlier: 6.164A pdb=" N SER X 73 " --> pdb=" O TYR X 90 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N TYR X 90 " --> pdb=" O SER X 73 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N LEU X 75 " --> pdb=" O TRP X 88 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N TRP X 88 " --> pdb=" O LEU X 75 " (cutoff:3.500A) removed outlier: 7.821A pdb=" N ALA X 77 " --> pdb=" O SER X 86 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N SER X 86 " --> pdb=" O ALA X 77 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N VAL X 256 " --> pdb=" O VAL X 240 " (cutoff:3.500A) removed outlier: 7.773A pdb=" N THR X 237 " --> pdb=" O GLU X 127 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N THR X 129 " --> pdb=" O THR X 237 " (cutoff:3.500A) Processing sheet with id=AU7, first strand: chain 'X' and resid 102 through 103 Processing sheet with id=AU8, first strand: chain 'X' and resid 120 through 122 Processing sheet with id=AU9, first strand: chain 'X' and resid 153 through 157 removed outlier: 3.560A pdb=" N ASN X 157 " --> pdb=" O GLN X 160 " (cutoff:3.500A) Processing sheet with id=AV1, first strand: chain 'X' and resid 190 through 193 removed outlier: 3.554A pdb=" N ASN X 211 " --> pdb=" O VAL X 230 " (cutoff:3.500A) Processing sheet with id=AV2, first strand: chain 'Y' and resid 68 through 70 removed outlier: 6.424A pdb=" N VAL Y 256 " --> pdb=" O VAL Y 240 " (cutoff:3.500A) Processing sheet with id=AV3, first strand: chain 'Y' and resid 68 through 70 removed outlier: 3.799A pdb=" N TRP Y 88 " --> pdb=" O ALA Y 77 " (cutoff:3.500A) Processing sheet with id=AV4, first strand: chain 'Y' and resid 102 through 103 Processing sheet with id=AV5, first strand: chain 'Y' and resid 110 through 115 Processing sheet with id=AV6, first strand: chain 'Y' and resid 153 through 157 Processing sheet with id=AV7, first strand: chain 'Y' and resid 190 through 193 removed outlier: 3.636A pdb=" N PHE Y 215 " --> pdb=" O TYR Y 226 " (cutoff:3.500A) Processing sheet with id=AV8, first strand: chain 'Z' and resid 68 through 70 removed outlier: 6.464A pdb=" N VAL Z 256 " --> pdb=" O VAL Z 240 " (cutoff:3.500A) Processing sheet with id=AV9, first strand: chain 'Z' and resid 68 through 70 removed outlier: 4.112A pdb=" N TRP Z 88 " --> pdb=" O ALA Z 77 " (cutoff:3.500A) Processing sheet with id=AW1, first strand: chain 'Z' and resid 102 through 103 Processing sheet with id=AW2, first strand: chain 'Z' and resid 109 through 115 removed outlier: 3.544A pdb=" N ALA Z 110 " --> pdb=" O THR Z 282 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLN Z 275 " --> pdb=" O VAL Z 295 " (cutoff:3.500A) Processing sheet with id=AW3, first strand: chain 'Z' and resid 153 through 157 Processing sheet with id=AW4, first strand: chain 'Z' and resid 191 through 193 Processing sheet with id=AW5, first strand: chain 'a' and resid 68 through 69 removed outlier: 6.457A pdb=" N VAL a 256 " --> pdb=" O VAL a 240 " (cutoff:3.500A) Processing sheet with id=AW6, first strand: chain 'a' and resid 68 through 69 removed outlier: 4.053A pdb=" N TRP a 88 " --> pdb=" O ALA a 77 " (cutoff:3.500A) Processing sheet with id=AW7, first strand: chain 'a' and resid 102 through 103 Processing sheet with id=AW8, first strand: chain 'a' and resid 109 through 115 removed outlier: 3.512A pdb=" N ALA a 110 " --> pdb=" O THR a 282 " (cutoff:3.500A) Processing sheet with id=AW9, first strand: chain 'a' and resid 153 through 157 Processing sheet with id=AX1, first strand: chain 'a' and resid 190 through 193 removed outlier: 3.634A pdb=" N THR a 222 " --> pdb=" O ILE a 219 " (cutoff:3.500A) Processing sheet with id=AX2, first strand: chain 'b' and resid 68 through 69 removed outlier: 6.451A pdb=" N VAL b 256 " --> pdb=" O VAL b 240 " (cutoff:3.500A) removed outlier: 8.076A pdb=" N THR b 237 " --> pdb=" O GLU b 127 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THR b 129 " --> pdb=" O THR b 237 " (cutoff:3.500A) Processing sheet with id=AX3, first strand: chain 'b' and resid 68 through 69 removed outlier: 4.173A pdb=" N TRP b 88 " --> pdb=" O ALA b 77 " (cutoff:3.500A) Processing sheet with id=AX4, first strand: chain 'b' and resid 102 through 103 Processing sheet with id=AX5, first strand: chain 'b' and resid 110 through 115 removed outlier: 3.540A pdb=" N ALA b 110 " --> pdb=" O THR b 282 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N THR b 282 " --> pdb=" O ALA b 110 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLN b 275 " --> pdb=" O VAL b 295 " (cutoff:3.500A) Processing sheet with id=AX6, first strand: chain 'b' and resid 153 through 157 Processing sheet with id=AX7, first strand: chain 'b' and resid 190 through 193 Processing sheet with id=AX8, first strand: chain 'c' and resid 77 through 78 removed outlier: 6.854A pdb=" N ALA c 77 " --> pdb=" O TYR c 87 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N VAL c 256 " --> pdb=" O VAL c 240 " (cutoff:3.500A) removed outlier: 7.899A pdb=" N THR c 237 " --> pdb=" O GLU c 127 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N THR c 129 " --> pdb=" O THR c 237 " (cutoff:3.500A) Processing sheet with id=AX9, first strand: chain 'c' and resid 102 through 103 Processing sheet with id=AY1, first strand: chain 'c' and resid 110 through 115 removed outlier: 3.769A pdb=" N GLN c 275 " --> pdb=" O VAL c 295 " (cutoff:3.500A) Processing sheet with id=AY2, first strand: chain 'c' and resid 153 through 157 Processing sheet with id=AY3, first strand: chain 'c' and resid 190 through 193 Processing sheet with id=AY4, first strand: chain 'd' and resid 68 through 70 removed outlier: 6.473A pdb=" N VAL d 256 " --> pdb=" O VAL d 240 " (cutoff:3.500A) removed outlier: 7.907A pdb=" N THR d 237 " --> pdb=" O GLU d 127 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N THR d 129 " --> pdb=" O THR d 237 " (cutoff:3.500A) Processing sheet with id=AY5, first strand: chain 'd' and resid 68 through 70 removed outlier: 3.862A pdb=" N TRP d 88 " --> pdb=" O ALA d 77 " (cutoff:3.500A) Processing sheet with id=AY6, first strand: chain 'd' and resid 102 through 103 Processing sheet with id=AY7, first strand: chain 'd' and resid 110 through 115 removed outlier: 3.640A pdb=" N GLN d 275 " --> pdb=" O VAL d 295 " (cutoff:3.500A) Processing sheet with id=AY8, first strand: chain 'd' and resid 153 through 157 Processing sheet with id=AY9, first strand: chain 'd' and resid 190 through 193 Processing sheet with id=AZ1, first strand: chain 'e' and resid 126 through 129 removed outlier: 3.526A pdb=" N GLU e 127 " --> pdb=" O ALA e 235 " (cutoff:3.500A) removed outlier: 7.937A pdb=" N THR e 237 " --> pdb=" O GLU e 127 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N THR e 129 " --> pdb=" O THR e 237 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N VAL e 256 " --> pdb=" O VAL e 240 " (cutoff:3.500A) removed outlier: 5.100A pdb=" N SER e 86 " --> pdb=" O ALA e 77 " (cutoff:3.500A) removed outlier: 7.672A pdb=" N ALA e 77 " --> pdb=" O SER e 86 " (cutoff:3.500A) removed outlier: 6.745A pdb=" N TRP e 88 " --> pdb=" O LEU e 75 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N LEU e 75 " --> pdb=" O TRP e 88 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N TYR e 90 " --> pdb=" O SER e 73 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N SER e 73 " --> pdb=" O TYR e 90 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N THR e 92 " --> pdb=" O SER e 71 " (cutoff:3.500A) Processing sheet with id=AZ2, first strand: chain 'e' and resid 102 through 103 Processing sheet with id=AZ3, first strand: chain 'e' and resid 109 through 115 removed outlier: 3.730A pdb=" N GLN e 275 " --> pdb=" O VAL e 295 " (cutoff:3.500A) Processing sheet with id=AZ4, first strand: chain 'e' and resid 155 through 157 Processing sheet with id=AZ5, first strand: chain 'e' and resid 214 through 219 Processing sheet with id=AZ6, first strand: chain 'f' and resid 68 through 69 removed outlier: 6.438A pdb=" N VAL f 256 " --> pdb=" O VAL f 240 " (cutoff:3.500A) removed outlier: 8.064A pdb=" N THR f 237 " --> pdb=" O GLU f 127 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N THR f 129 " --> pdb=" O THR f 237 " (cutoff:3.500A) Processing sheet with id=AZ7, first strand: chain 'f' and resid 68 through 69 removed outlier: 3.714A pdb=" N TRP f 88 " --> pdb=" O ALA f 77 " (cutoff:3.500A) Processing sheet with id=AZ8, first strand: chain 'f' and resid 102 through 103 Processing sheet with id=AZ9, first strand: chain 'f' and resid 120 through 121 Processing sheet with id=BA1, first strand: chain 'f' and resid 153 through 157 Processing sheet with id=BA2, first strand: chain 'f' and resid 190 through 193 removed outlier: 3.905A pdb=" N PHE f 215 " --> pdb=" O TYR f 226 " (cutoff:3.500A) Processing sheet with id=BA3, first strand: chain 'g' and resid 234 through 241 removed outlier: 6.627A pdb=" N VAL g 256 " --> pdb=" O VAL g 240 " (cutoff:3.500A) removed outlier: 5.924A pdb=" N SER g 86 " --> pdb=" O ALA g 77 " (cutoff:3.500A) removed outlier: 8.290A pdb=" N ALA g 77 " --> pdb=" O SER g 86 " (cutoff:3.500A) removed outlier: 7.592A pdb=" N TRP g 88 " --> pdb=" O LEU g 75 " (cutoff:3.500A) removed outlier: 7.347A pdb=" N LEU g 75 " --> pdb=" O TRP g 88 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N TYR g 90 " --> pdb=" O SER g 73 " (cutoff:3.500A) removed outlier: 6.428A pdb=" N SER g 73 " --> pdb=" O TYR g 90 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N THR g 92 " --> pdb=" O SER g 71 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N TYR g 76 " --> pdb=" O SER g 303 " (cutoff:3.500A) Processing sheet with id=BA4, first strand: chain 'g' and resid 102 through 103 Processing sheet with id=BA5, first strand: chain 'g' and resid 120 through 121 Processing sheet with id=BA6, first strand: chain 'g' and resid 153 through 157 Processing sheet with id=BA7, first strand: chain 'g' and resid 211 through 214 removed outlier: 3.550A pdb=" N ASN g 211 " --> pdb=" O VAL g 230 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL g 230 " --> pdb=" O ASN g 211 " (cutoff:3.500A) Processing sheet with id=BA8, first strand: chain 'g' and resid 217 through 219 Processing sheet with id=BA9, first strand: chain 'h' and resid 68 through 69 removed outlier: 6.763A pdb=" N VAL h 256 " --> pdb=" O VAL h 240 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N VAL h 240 " --> pdb=" O VAL h 256 " (cutoff:3.500A) removed outlier: 8.022A pdb=" N THR h 237 " --> pdb=" O GLU h 127 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N THR h 129 " --> pdb=" O THR h 237 " (cutoff:3.500A) Processing sheet with id=BB1, first strand: chain 'h' and resid 68 through 69 removed outlier: 6.921A pdb=" N ALA h 77 " --> pdb=" O TYR h 87 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N ILE h 89 " --> pdb=" O LEU h 75 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU h 75 " --> pdb=" O ILE h 89 " (cutoff:3.500A) Processing sheet with id=BB2, first strand: chain 'h' and resid 120 through 121 removed outlier: 3.732A pdb=" N ILE h 120 " --> pdb=" O ALA h 115 " (cutoff:3.500A) Processing sheet with id=BB3, first strand: chain 'h' and resid 153 through 157 Processing sheet with id=BB4, first strand: chain 'h' and resid 190 through 193 Processing sheet with id=BB5, first strand: chain 'i' and resid 68 through 69 removed outlier: 6.477A pdb=" N VAL i 256 " --> pdb=" O VAL i 240 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU i 127 " --> pdb=" O ALA i 235 " (cutoff:3.500A) removed outlier: 8.265A pdb=" N THR i 237 " --> pdb=" O GLU i 127 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N THR i 129 " --> pdb=" O THR i 237 " (cutoff:3.500A) Processing sheet with id=BB6, first strand: chain 'i' and resid 102 through 103 Processing sheet with id=BB7, first strand: chain 'i' and resid 120 through 121 removed outlier: 3.600A pdb=" N GLN i 275 " --> pdb=" O VAL i 295 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N VAL i 295 " --> pdb=" O GLN i 275 " (cutoff:3.500A) Processing sheet with id=BB8, first strand: chain 'i' and resid 155 through 157 Processing sheet with id=BB9, first strand: chain 'i' and resid 211 through 219 removed outlier: 3.686A pdb=" N PHE i 213 " --> pdb=" O ALA i 228 " (cutoff:3.500A) Processing sheet with id=BC1, first strand: chain 'j' and resid 68 through 69 removed outlier: 6.581A pdb=" N VAL j 256 " --> pdb=" O VAL j 240 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N GLU j 127 " --> pdb=" O ALA j 235 " (cutoff:3.500A) removed outlier: 8.223A pdb=" N THR j 237 " --> pdb=" O GLU j 127 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N THR j 129 " --> pdb=" O THR j 237 " (cutoff:3.500A) Processing sheet with id=BC2, first strand: chain 'j' and resid 68 through 69 removed outlier: 3.910A pdb=" N TRP j 88 " --> pdb=" O ALA j 77 " (cutoff:3.500A) Processing sheet with id=BC3, first strand: chain 'j' and resid 102 through 103 Processing sheet with id=BC4, first strand: chain 'j' and resid 120 through 121 removed outlier: 3.527A pdb=" N ILE j 120 " --> pdb=" O ALA j 115 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N GLN j 275 " --> pdb=" O VAL j 295 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N VAL j 295 " --> pdb=" O GLN j 275 " (cutoff:3.500A) Processing sheet with id=BC5, first strand: chain 'j' and resid 153 through 157 Processing sheet with id=BC6, first strand: chain 'j' and resid 190 through 193 removed outlier: 3.691A pdb=" N PHE j 215 " --> pdb=" O TYR j 226 " (cutoff:3.500A) Processing sheet with id=BC7, first strand: chain 'k' and resid 68 through 69 removed outlier: 6.388A pdb=" N VAL k 256 " --> pdb=" O VAL k 240 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL k 240 " --> pdb=" O VAL k 256 " (cutoff:3.500A) removed outlier: 8.103A pdb=" N THR k 237 " --> pdb=" O GLU k 127 " (cutoff:3.500A) removed outlier: 4.876A pdb=" N THR k 129 " --> pdb=" O THR k 237 " (cutoff:3.500A) Processing sheet with id=BC8, first strand: chain 'k' and resid 68 through 69 removed outlier: 3.743A pdb=" N TRP k 88 " --> pdb=" O ALA k 77 " (cutoff:3.500A) Processing sheet with id=BC9, first strand: chain 'k' and resid 102 through 103 Processing sheet with id=BD1, first strand: chain 'k' and resid 120 through 121 removed outlier: 3.653A pdb=" N ILE k 120 " --> pdb=" O ALA k 115 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLN k 275 " --> pdb=" O VAL k 295 " (cutoff:3.500A) Processing sheet with id=BD2, first strand: chain 'k' and resid 153 through 157 Processing sheet with id=BD3, first strand: chain 'k' and resid 190 through 193 removed outlier: 3.674A pdb=" N LEU k 217 " --> pdb=" O VAL k 224 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N PHE k 215 " --> pdb=" O TYR k 226 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N PHE k 213 " --> pdb=" O ALA k 228 " (cutoff:3.500A) Processing sheet with id=BD4, first strand: chain 'l' and resid 68 through 69 removed outlier: 7.059A pdb=" N ALA l 77 " --> pdb=" O TYR l 87 " (cutoff:3.500A) Processing sheet with id=BD5, first strand: chain 'l' and resid 68 through 69 removed outlier: 6.901A pdb=" N VAL l 256 " --> pdb=" O VAL l 240 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VAL l 240 " --> pdb=" O VAL l 256 " (cutoff:3.500A) Processing sheet with id=BD6, first strand: chain 'l' and resid 102 through 103 removed outlier: 3.574A pdb=" N VAL l 102 " --> pdb=" O ALA l 251 " (cutoff:3.500A) Processing sheet with id=BD7, first strand: chain 'l' and resid 120 through 121 Processing sheet with id=BD8, first strand: chain 'l' and resid 153 through 157 removed outlier: 3.625A pdb=" N ASN l 153 " --> pdb=" O TYR l 164 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N TYR l 164 " --> pdb=" O ASN l 153 " (cutoff:3.500A) Processing sheet with id=BD9, first strand: chain 'l' and resid 190 through 193 Processing sheet with id=BE1, first strand: chain 'm' and resid 68 through 69 removed outlier: 6.565A pdb=" N VAL m 256 " --> pdb=" O VAL m 240 " (cutoff:3.500A) removed outlier: 8.168A pdb=" N THR m 237 " --> pdb=" O GLU m 127 " (cutoff:3.500A) removed outlier: 4.960A pdb=" N THR m 129 " --> pdb=" O THR m 237 " (cutoff:3.500A) Processing sheet with id=BE2, first strand: chain 'm' and resid 68 through 69 Processing sheet with id=BE3, first strand: chain 'm' and resid 102 through 103 Processing sheet with id=BE4, first strand: chain 'm' and resid 120 through 121 removed outlier: 3.544A pdb=" N ILE m 120 " --> pdb=" O ALA m 115 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ALA m 110 " --> pdb=" O THR m 282 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLN m 275 " --> pdb=" O VAL m 295 " (cutoff:3.500A) Processing sheet with id=BE5, first strand: chain 'm' and resid 153 through 157 Processing sheet with id=BE6, first strand: chain 'm' and resid 191 through 193 removed outlier: 3.832A pdb=" N PHE m 215 " --> pdb=" O TYR m 226 " (cutoff:3.500A) Processing sheet with id=BE7, first strand: chain 'n' and resid 234 through 241 removed outlier: 6.421A pdb=" N VAL n 256 " --> pdb=" O VAL n 240 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N THR n 92 " --> pdb=" O SER n 73 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N SER n 73 " --> pdb=" O THR n 92 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N SER n 94 " --> pdb=" O SER n 71 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N SER n 71 " --> pdb=" O SER n 94 " (cutoff:3.500A) Processing sheet with id=BE8, first strand: chain 'n' and resid 102 through 103 Processing sheet with id=BE9, first strand: chain 'n' and resid 120 through 121 Processing sheet with id=BF1, first strand: chain 'n' and resid 153 through 157 removed outlier: 3.620A pdb=" N ASN n 153 " --> pdb=" O TYR n 164 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N TYR n 164 " --> pdb=" O ASN n 153 " (cutoff:3.500A) Processing sheet with id=BF2, first strand: chain 'n' and resid 190 through 193 Processing sheet with id=BF3, first strand: chain 'n' and resid 218 through 219 Processing sheet with id=BF4, first strand: chain 'o' and resid 68 through 78 removed outlier: 5.069A pdb=" N THR o 69 " --> pdb=" O PRO o 95 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N SER o 71 " --> pdb=" O VAL o 93 " (cutoff:3.500A) removed outlier: 5.103A pdb=" N VAL o 93 " --> pdb=" O SER o 71 " (cutoff:3.500A) removed outlier: 8.362A pdb=" N SER o 73 " --> pdb=" O PHE o 91 " (cutoff:3.500A) removed outlier: 5.235A pdb=" N PHE o 91 " --> pdb=" O SER o 73 " (cutoff:3.500A) removed outlier: 6.662A pdb=" N LEU o 75 " --> pdb=" O ILE o 89 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N ILE o 89 " --> pdb=" O LEU o 75 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N ALA o 77 " --> pdb=" O TYR o 87 " (cutoff:3.500A) removed outlier: 5.577A pdb=" N GLY o 258 " --> pdb=" O PRO o 239 " (cutoff:3.500A) removed outlier: 7.094A pdb=" N MET o 260 " --> pdb=" O THR o 237 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N THR o 237 " --> pdb=" O MET o 260 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N LEU o 262 " --> pdb=" O ALA o 235 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA o 235 " --> pdb=" O LEU o 262 " (cutoff:3.500A) Processing sheet with id=BF5, first strand: chain 'o' and resid 102 through 103 Processing sheet with id=BF6, first strand: chain 'o' and resid 120 through 122 removed outlier: 3.616A pdb=" N GLN o 275 " --> pdb=" O VAL o 295 " (cutoff:3.500A) Processing sheet with id=BF7, first strand: chain 'o' and resid 155 through 157 Processing sheet with id=BF8, first strand: chain 'o' and resid 190 through 193 Processing sheet with id=BF9, first strand: chain 'p' and resid 75 through 78 removed outlier: 3.622A pdb=" N ALA p 77 " --> pdb=" O TRP p 88 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N TRP p 88 " --> pdb=" O ALA p 77 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N VAL p 256 " --> pdb=" O VAL p 240 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N VAL p 240 " --> pdb=" O VAL p 256 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLU p 127 " --> pdb=" O ALA p 235 " (cutoff:3.500A) removed outlier: 8.219A pdb=" N THR p 237 " --> pdb=" O GLU p 127 " (cutoff:3.500A) removed outlier: 4.998A pdb=" N THR p 129 " --> pdb=" O THR p 237 " (cutoff:3.500A) Processing sheet with id=BG1, first strand: chain 'p' and resid 102 through 103 Processing sheet with id=BG2, first strand: chain 'p' and resid 120 through 122 removed outlier: 3.553A pdb=" N GLN p 275 " --> pdb=" O VAL p 295 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL p 295 " --> pdb=" O GLN p 275 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ILE p 277 " --> pdb=" O GLU p 293 " (cutoff:3.500A) Processing sheet with id=BG3, first strand: chain 'p' and resid 153 through 157 removed outlier: 3.545A pdb=" N ASN p 157 " --> pdb=" O GLN p 160 " (cutoff:3.500A) Processing sheet with id=BG4, first strand: chain 'p' and resid 190 through 193 removed outlier: 3.564A pdb=" N ILE p 219 " --> pdb=" O THR p 222 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N VAL p 224 " --> pdb=" O LEU p 217 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N PHE p 215 " --> pdb=" O TYR p 226 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N VAL p 230 " --> pdb=" O ASN p 211 " (cutoff:3.500A) Processing sheet with id=BG5, first strand: chain 'q' and resid 68 through 70 removed outlier: 6.534A pdb=" N VAL q 256 " --> pdb=" O VAL q 240 " (cutoff:3.500A) removed outlier: 8.337A pdb=" N THR q 237 " --> pdb=" O GLU q 127 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N THR q 129 " --> pdb=" O THR q 237 " (cutoff:3.500A) Processing sheet with id=BG6, first strand: chain 'q' and resid 68 through 70 removed outlier: 6.632A pdb=" N ALA q 77 " --> pdb=" O TYR q 87 " (cutoff:3.500A) Processing sheet with id=BG7, first strand: chain 'q' and resid 102 through 103 Processing sheet with id=BG8, first strand: chain 'q' and resid 110 through 115 Processing sheet with id=BG9, first strand: chain 'q' and resid 155 through 157 Processing sheet with id=BH1, first strand: chain 'q' and resid 190 through 193 Processing sheet with id=BH2, first strand: chain 'r' and resid 68 through 70 removed outlier: 6.570A pdb=" N VAL r 256 " --> pdb=" O VAL r 240 " (cutoff:3.500A) removed outlier: 8.025A pdb=" N THR r 237 " --> pdb=" O GLU r 127 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N THR r 129 " --> pdb=" O THR r 237 " (cutoff:3.500A) Processing sheet with id=BH3, first strand: chain 'r' and resid 68 through 70 removed outlier: 4.038A pdb=" N TRP r 88 " --> pdb=" O ALA r 77 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N TYR r 90 " --> pdb=" O LEU r 75 " (cutoff:3.500A) Processing sheet with id=BH4, first strand: chain 'r' and resid 102 through 103 Processing sheet with id=BH5, first strand: chain 'r' and resid 120 through 121 removed outlier: 3.578A pdb=" N GLN r 275 " --> pdb=" O VAL r 295 " (cutoff:3.500A) Processing sheet with id=BH6, first strand: chain 'r' and resid 153 through 157 Processing sheet with id=BH7, first strand: chain 'r' and resid 190 through 193 Processing sheet with id=BH8, first strand: chain 's' and resid 68 through 69 removed outlier: 6.558A pdb=" N VAL s 256 " --> pdb=" O VAL s 240 " (cutoff:3.500A) removed outlier: 8.131A pdb=" N THR s 237 " --> pdb=" O GLU s 127 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N THR s 129 " --> pdb=" O THR s 237 " (cutoff:3.500A) Processing sheet with id=BH9, first strand: chain 's' and resid 68 through 69 removed outlier: 4.107A pdb=" N TRP s 88 " --> pdb=" O ALA s 77 " (cutoff:3.500A) Processing sheet with id=BI1, first strand: chain 's' and resid 102 through 103 Processing sheet with id=BI2, first strand: chain 's' and resid 110 through 115 removed outlier: 3.530A pdb=" N GLN s 275 " --> pdb=" O VAL s 295 " (cutoff:3.500A) Processing sheet with id=BI3, first strand: chain 's' and resid 153 through 154 Processing sheet with id=BI4, first strand: chain 's' and resid 190 through 193 removed outlier: 3.585A pdb=" N TYR s 226 " --> pdb=" O PHE s 215 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N PHE s 215 " --> pdb=" O TYR s 226 " (cutoff:3.500A) Processing sheet with id=BI5, first strand: chain 't' and resid 126 through 129 removed outlier: 8.164A pdb=" N THR t 237 " --> pdb=" O GLU t 127 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N THR t 129 " --> pdb=" O THR t 237 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N VAL t 256 " --> pdb=" O VAL t 240 " (cutoff:3.500A) removed outlier: 7.098A pdb=" N TRP t 88 " --> pdb=" O LEU t 75 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N LEU t 75 " --> pdb=" O TRP t 88 " (cutoff:3.500A) removed outlier: 6.936A pdb=" N TYR t 90 " --> pdb=" O SER t 73 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N SER t 73 " --> pdb=" O TYR t 90 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N THR t 92 " --> pdb=" O SER t 71 " (cutoff:3.500A) Processing sheet with id=BI6, first strand: chain 't' and resid 102 through 103 Processing sheet with id=BI7, first strand: chain 't' and resid 110 through 115 removed outlier: 3.624A pdb=" N GLN t 275 " --> pdb=" O VAL t 295 " (cutoff:3.500A) Processing sheet with id=BI8, first strand: chain 't' and resid 153 through 157 Processing sheet with id=BI9, first strand: chain 't' and resid 190 through 193 Processing sheet with id=BJ1, first strand: chain 'u' and resid 68 through 69 removed outlier: 6.715A pdb=" N VAL u 256 " --> pdb=" O VAL u 240 " (cutoff:3.500A) Processing sheet with id=BJ2, first strand: chain 'u' and resid 68 through 69 removed outlier: 3.995A pdb=" N TRP u 88 " --> pdb=" O ALA u 77 " (cutoff:3.500A) Processing sheet with id=BJ3, first strand: chain 'u' and resid 102 through 103 Processing sheet with id=BJ4, first strand: chain 'u' and resid 110 through 115 removed outlier: 3.797A pdb=" N GLN u 280 " --> pdb=" O SER u 112 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N GLN u 275 " --> pdb=" O VAL u 295 " (cutoff:3.500A) Processing sheet with id=BJ5, first strand: chain 'u' and resid 153 through 157 Processing sheet with id=BJ6, first strand: chain 'u' and resid 190 through 193 Processing sheet with id=BJ7, first strand: chain 'v' and resid 68 through 70 removed outlier: 6.464A pdb=" N VAL v 256 " --> pdb=" O VAL v 240 " (cutoff:3.500A) removed outlier: 7.851A pdb=" N THR v 237 " --> pdb=" O GLU v 127 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N THR v 129 " --> pdb=" O THR v 237 " (cutoff:3.500A) Processing sheet with id=BJ8, first strand: chain 'v' and resid 68 through 70 removed outlier: 4.259A pdb=" N TRP v 88 " --> pdb=" O ALA v 77 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N TYR v 90 " --> pdb=" O LEU v 75 " (cutoff:3.500A) Processing sheet with id=BJ9, first strand: chain 'v' and resid 102 through 103 Processing sheet with id=BK1, first strand: chain 'v' and resid 120 through 121 removed outlier: 3.685A pdb=" N ILE v 120 " --> pdb=" O ALA v 115 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLN v 275 " --> pdb=" O VAL v 295 " (cutoff:3.500A) Processing sheet with id=BK2, first strand: chain 'v' and resid 153 through 157 Processing sheet with id=BK3, first strand: chain 'v' and resid 190 through 193 Processing sheet with id=BK4, first strand: chain 'w' and resid 68 through 70 removed outlier: 6.616A pdb=" N VAL w 256 " --> pdb=" O VAL w 240 " (cutoff:3.500A) removed outlier: 7.963A pdb=" N THR w 237 " --> pdb=" O GLU w 127 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N THR w 129 " --> pdb=" O THR w 237 " (cutoff:3.500A) Processing sheet with id=BK5, first strand: chain 'w' and resid 68 through 70 removed outlier: 6.707A pdb=" N ALA w 77 " --> pdb=" O TYR w 87 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N ILE w 89 " --> pdb=" O LEU w 75 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N LEU w 75 " --> pdb=" O ILE w 89 " (cutoff:3.500A) Processing sheet with id=BK6, first strand: chain 'w' and resid 102 through 103 Processing sheet with id=BK7, first strand: chain 'w' and resid 120 through 121 removed outlier: 3.650A pdb=" N ILE w 120 " --> pdb=" O ALA w 115 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ALA w 115 " --> pdb=" O ILE w 120 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLN w 275 " --> pdb=" O VAL w 295 " (cutoff:3.500A) Processing sheet with id=BK8, first strand: chain 'w' and resid 153 through 157 Processing sheet with id=BK9, first strand: chain 'w' and resid 190 through 193 Processing sheet with id=BL1, first strand: chain 'x' and resid 68 through 69 removed outlier: 6.413A pdb=" N VAL x 256 " --> pdb=" O VAL x 240 " (cutoff:3.500A) removed outlier: 7.896A pdb=" N THR x 237 " --> pdb=" O GLU x 127 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N THR x 129 " --> pdb=" O THR x 237 " (cutoff:3.500A) Processing sheet with id=BL2, first strand: chain 'x' and resid 68 through 69 Processing sheet with id=BL3, first strand: chain 'x' and resid 102 through 103 Processing sheet with id=BL4, first strand: chain 'x' and resid 120 through 122 removed outlier: 3.774A pdb=" N GLN x 275 " --> pdb=" O VAL x 295 " (cutoff:3.500A) Processing sheet with id=BL5, first strand: chain 'x' and resid 153 through 157 Processing sheet with id=BL6, first strand: chain 'x' and resid 190 through 193 Processing sheet with id=BL7, first strand: chain 'x' and resid 216 through 219 Processing sheet with id=BL8, first strand: chain 'y' and resid 68 through 78 removed outlier: 5.085A pdb=" N SER y 71 " --> pdb=" O SER y 94 " (cutoff:3.500A) removed outlier: 5.927A pdb=" N SER y 94 " --> pdb=" O SER y 71 " (cutoff:3.500A) removed outlier: 5.516A pdb=" N SER y 73 " --> pdb=" O THR y 92 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N THR y 92 " --> pdb=" O SER y 73 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N TRP y 88 " --> pdb=" O ALA y 77 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N VAL y 256 " --> pdb=" O VAL y 240 " (cutoff:3.500A) removed outlier: 7.941A pdb=" N THR y 237 " --> pdb=" O GLU y 127 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N THR y 129 " --> pdb=" O THR y 237 " (cutoff:3.500A) Processing sheet with id=BL9, first strand: chain 'y' and resid 102 through 103 Processing sheet with id=BM1, first strand: chain 'y' and resid 120 through 122 removed outlier: 3.777A pdb=" N ILE y 120 " --> pdb=" O ALA y 115 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N THR y 278 " --> pdb=" O THR y 114 " (cutoff:3.500A) Processing sheet with id=BM2, first strand: chain 'y' and resid 153 through 157 removed outlier: 3.896A pdb=" N ASN y 153 " --> pdb=" O TYR y 164 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N TYR y 164 " --> pdb=" O ASN y 153 " (cutoff:3.500A) Processing sheet with id=BM3, first strand: chain 'y' and resid 190 through 193 removed outlier: 4.127A pdb=" N PHE y 213 " --> pdb=" O ALA y 228 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N VAL y 230 " --> pdb=" O ASN y 211 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N ASN y 211 " --> pdb=" O VAL y 230 " (cutoff:3.500A) Processing sheet with id=BM4, first strand: chain 'z' and resid 68 through 70 removed outlier: 4.083A pdb=" N TRP z 88 " --> pdb=" O ALA z 77 " (cutoff:3.500A) Processing sheet with id=BM5, first strand: chain 'z' and resid 68 through 70 removed outlier: 6.586A pdb=" N VAL z 256 " --> pdb=" O VAL z 240 " (cutoff:3.500A) removed outlier: 8.137A pdb=" N THR z 237 " --> pdb=" O GLU z 127 " (cutoff:3.500A) removed outlier: 4.685A pdb=" N THR z 129 " --> pdb=" O THR z 237 " (cutoff:3.500A) Processing sheet with id=BM6, first strand: chain 'z' and resid 102 through 103 Processing sheet with id=BM7, first strand: chain 'z' and resid 120 through 121 Processing sheet with id=BM8, first strand: chain 'z' and resid 153 through 157 Processing sheet with id=BM9, first strand: chain 'z' and resid 190 through 193 6635 hydrogen bonds defined for protein. 18054 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: 82.27 Time building geometry restraints manager: 42.20 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.33: 39035 1.33 - 1.45: 21672 1.45 - 1.57: 73272 1.57 - 1.69: 1 1.69 - 1.81: 360 Bond restraints: 134340 Sorted by residual: bond pdb=" C SER 0 186 " pdb=" N PRO 0 187 " ideal model delta sigma weight residual 1.335 1.349 -0.014 8.70e-03 1.32e+04 2.72e+00 bond pdb=" C SER K 188 " pdb=" N PRO K 189 " ideal model delta sigma weight residual 1.337 1.323 0.013 9.80e-03 1.04e+04 1.81e+00 bond pdb=" CA GLN C 141 " pdb=" CB GLN C 141 " ideal model delta sigma weight residual 1.528 1.562 -0.033 2.61e-02 1.47e+03 1.62e+00 bond pdb=" C GLY N 286 " pdb=" N SER N 287 " ideal model delta sigma weight residual 1.331 1.295 0.036 2.83e-02 1.25e+03 1.58e+00 bond pdb=" C PRO H 187 " pdb=" N SER H 188 " ideal model delta sigma weight residual 1.333 1.313 0.020 1.61e-02 3.86e+03 1.54e+00 ... (remaining 134335 not shown) Histogram of bond angle deviations from ideal: 99.63 - 106.51: 4237 106.51 - 113.39: 73953 113.39 - 120.27: 47243 120.27 - 127.16: 58138 127.16 - 134.04: 1229 Bond angle restraints: 184800 Sorted by residual: angle pdb=" N VAL N 304 " pdb=" CA VAL N 304 " pdb=" C VAL N 304 " ideal model delta sigma weight residual 113.20 108.48 4.72 9.60e-01 1.09e+00 2.42e+01 angle pdb=" N VAL q 304 " pdb=" CA VAL q 304 " pdb=" C VAL q 304 " ideal model delta sigma weight residual 112.80 108.35 4.45 1.15e+00 7.56e-01 1.50e+01 angle pdb=" N VAL Z 240 " pdb=" CA VAL Z 240 " pdb=" C VAL Z 240 " ideal model delta sigma weight residual 113.71 110.17 3.54 9.50e-01 1.11e+00 1.39e+01 angle pdb=" N VAL k 240 " pdb=" CA VAL k 240 " pdb=" C VAL k 240 " ideal model delta sigma weight residual 113.71 110.26 3.45 9.50e-01 1.11e+00 1.32e+01 angle pdb=" N ILE N 125 " pdb=" CA ILE N 125 " pdb=" C ILE N 125 " ideal model delta sigma weight residual 112.98 108.59 4.39 1.25e+00 6.40e-01 1.23e+01 ... (remaining 184795 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.97: 72731 17.97 - 35.94: 4709 35.94 - 53.91: 633 53.91 - 71.88: 99 71.88 - 89.85: 68 Dihedral angle restraints: 78240 sinusoidal: 27240 harmonic: 51000 Sorted by residual: dihedral pdb=" CA VAL z 304 " pdb=" C VAL z 304 " pdb=" N ILE z 305 " pdb=" CA ILE z 305 " ideal model delta harmonic sigma weight residual -180.00 -148.97 -31.03 0 5.00e+00 4.00e-02 3.85e+01 dihedral pdb=" CA GLN J 141 " pdb=" C GLN J 141 " pdb=" N VAL J 142 " pdb=" CA VAL J 142 " ideal model delta harmonic sigma weight residual 180.00 156.18 23.82 0 5.00e+00 4.00e-02 2.27e+01 dihedral pdb=" CA GLN I 141 " pdb=" C GLN I 141 " pdb=" N VAL I 142 " pdb=" CA VAL I 142 " ideal model delta harmonic sigma weight residual 180.00 156.71 23.29 0 5.00e+00 4.00e-02 2.17e+01 ... (remaining 78237 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.038: 15491 0.038 - 0.075: 4346 0.075 - 0.113: 2124 0.113 - 0.150: 524 0.150 - 0.188: 15 Chirality restraints: 22500 Sorted by residual: chirality pdb=" CB ILE K 285 " pdb=" CA ILE K 285 " pdb=" CG1 ILE K 285 " pdb=" CG2 ILE K 285 " both_signs ideal model delta sigma weight residual False 2.64 2.46 0.19 2.00e-01 2.50e+01 8.79e-01 chirality pdb=" CB THR V 282 " pdb=" CA THR V 282 " pdb=" OG1 THR V 282 " pdb=" CG2 THR V 282 " both_signs ideal model delta sigma weight residual False 2.55 2.37 0.18 2.00e-01 2.50e+01 8.33e-01 chirality pdb=" CA ILE z 261 " pdb=" N ILE z 261 " pdb=" C ILE z 261 " pdb=" CB ILE z 261 " both_signs ideal model delta sigma weight residual False 2.43 2.61 -0.18 2.00e-01 2.50e+01 7.99e-01 ... (remaining 22497 not shown) Planarity restraints: 23040 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA MET z 260 " -0.009 2.00e-02 2.50e+03 1.85e-02 3.42e+00 pdb=" C MET z 260 " 0.032 2.00e-02 2.50e+03 pdb=" O MET z 260 " -0.012 2.00e-02 2.50e+03 pdb=" N ILE z 261 " -0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA VAL z 304 " -0.008 2.00e-02 2.50e+03 1.69e-02 2.85e+00 pdb=" C VAL z 304 " 0.029 2.00e-02 2.50e+03 pdb=" O VAL z 304 " -0.011 2.00e-02 2.50e+03 pdb=" N ILE z 305 " -0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA TYR z 227 " -0.008 2.00e-02 2.50e+03 1.67e-02 2.80e+00 pdb=" C TYR z 227 " 0.029 2.00e-02 2.50e+03 pdb=" O TYR z 227 " -0.011 2.00e-02 2.50e+03 pdb=" N ALA z 228 " -0.010 2.00e-02 2.50e+03 ... (remaining 23037 not shown) Histogram of nonbonded interaction distances: 2.10 - 2.66: 2720 2.66 - 3.22: 132400 3.22 - 3.78: 197626 3.78 - 4.34: 275734 4.34 - 4.90: 462982 Nonbonded interactions: 1071462 Sorted by model distance: nonbonded pdb=" O SER u 71 " pdb=" OG1 THR u 92 " model vdw 2.102 2.440 nonbonded pdb=" O GLY 2 98 " pdb=" OH TYR 4 296 " model vdw 2.105 2.440 nonbonded pdb=" O SER Y 71 " pdb=" OG1 THR Y 92 " model vdw 2.109 2.440 nonbonded pdb=" O SER q 71 " pdb=" OG1 THR q 92 " model vdw 2.124 2.440 nonbonded pdb=" O GLY r 98 " pdb=" OH TYR t 296 " model vdw 2.129 2.440 ... (remaining 1071457 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 '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' selection = chain 'y' selection = chain 'z' } 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: 10.590 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.120 Extract box with map and model: 48.180 Check model and map are aligned: 1.380 Set scattering table: 0.920 Process input model: 291.990 Find NCS groups from input model: 6.860 Set up NCS constraints: 1.690 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: 0.030 Load rotamer database and sin/cos tables:2.750 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 364.520 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8272 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 0.052 134340 Z= 0.221 Angle : 0.557 9.701 184800 Z= 0.297 Chirality : 0.045 0.188 22500 Planarity : 0.003 0.039 23040 Dihedral : 12.144 89.853 45840 Min Nonbonded Distance : 2.102 Molprobity Statistics. All-atom Clashscore : 9.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.40 % Favored : 93.60 % Rotamer: Outliers : 0.01 % Allowed : 6.69 % Favored : 93.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.89 (0.05), residues: 17100 helix: -2.10 (0.06), residues: 4752 sheet: -2.08 (0.06), residues: 5574 loop : -3.23 (0.06), residues: 6774 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP z 88 HIS 0.006 0.000 HIS G 209 PHE 0.017 0.001 PHE z 234 TYR 0.018 0.001 TYR 6 40 ARG 0.001 0.000 ARG d 85 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34200 Ramachandran restraints generated. 17100 Oldfield, 0 Emsley, 17100 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34200 Ramachandran restraints generated. 17100 Oldfield, 0 Emsley, 17100 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2687 residues out of total 14640 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2685 time to evaluate : 10.552 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 127 GLU cc_start: 0.8141 (mm-30) cc_final: 0.7710 (mm-30) REVERT: 0 153 ASN cc_start: 0.7257 (t0) cc_final: 0.7002 (t0) REVERT: 0 204 TYR cc_start: 0.8435 (m-80) cc_final: 0.7994 (m-10) REVERT: 0 210 ASP cc_start: 0.7276 (p0) cc_final: 0.6737 (p0) REVERT: 0 293 GLU cc_start: 0.8638 (mp0) cc_final: 0.8155 (mp0) REVERT: 1 45 MET cc_start: 0.9130 (mmm) cc_final: 0.8875 (mmm) REVERT: 2 61 GLU cc_start: 0.8710 (tm-30) cc_final: 0.8437 (tm-30) REVERT: 2 137 GLU cc_start: 0.8287 (mp0) cc_final: 0.7789 (mp0) REVERT: 2 267 LEU cc_start: 0.9014 (tp) cc_final: 0.8796 (tt) REVERT: 3 51 GLN cc_start: 0.7801 (tm-30) cc_final: 0.7139 (tm-30) REVERT: 3 137 GLU cc_start: 0.8511 (mp0) cc_final: 0.8034 (mp0) REVERT: 4 52 LYS cc_start: 0.8791 (tppp) cc_final: 0.8581 (tptp) REVERT: 4 54 LYS cc_start: 0.9155 (tttt) cc_final: 0.8872 (ttpp) REVERT: 4 59 LYS cc_start: 0.8712 (mmtt) cc_final: 0.8257 (mmtt) REVERT: 4 61 GLU cc_start: 0.8044 (tm-30) cc_final: 0.7681 (tm-30) REVERT: 5 181 LYS cc_start: 0.8471 (mttm) cc_final: 0.8226 (mttm) REVERT: 6 153 ASN cc_start: 0.7963 (t0) cc_final: 0.7731 (t0) REVERT: 7 38 LEU cc_start: 0.8849 (mm) cc_final: 0.8625 (mt) REVERT: 7 181 LYS cc_start: 0.7921 (mmtp) cc_final: 0.7611 (mptt) REVERT: A 212 MET cc_start: 0.7881 (tmm) cc_final: 0.7631 (tmm) REVERT: B 145 ASN cc_start: 0.6442 (m-40) cc_final: 0.5757 (m110) REVERT: B 212 MET cc_start: 0.7857 (ttp) cc_final: 0.7595 (ttm) REVERT: C 54 LYS cc_start: 0.8610 (tttt) cc_final: 0.8389 (tttm) REVERT: C 61 GLU cc_start: 0.8309 (tt0) cc_final: 0.7398 (tt0) REVERT: C 122 TYR cc_start: 0.8376 (m-80) cc_final: 0.7926 (m-80) REVERT: C 181 LYS cc_start: 0.8598 (mmmt) cc_final: 0.8280 (mptt) REVERT: C 212 MET cc_start: 0.7037 (ttt) cc_final: 0.6827 (ptt) REVERT: D 23 ASP cc_start: 0.9169 (p0) cc_final: 0.8964 (p0) REVERT: D 88 TRP cc_start: 0.8374 (p-90) cc_final: 0.8085 (p-90) REVERT: D 124 ASN cc_start: 0.9062 (t0) cc_final: 0.8788 (t0) REVERT: D 169 TYR cc_start: 0.8563 (m-80) cc_final: 0.8181 (m-80) REVERT: D 211 ASN cc_start: 0.8835 (t0) cc_final: 0.8294 (t0) REVERT: D 212 MET cc_start: 0.8166 (tpp) cc_final: 0.7918 (tpp) REVERT: D 285 ILE cc_start: 0.9405 (mm) cc_final: 0.9194 (mt) REVERT: E 273 GLN cc_start: 0.8567 (tt0) cc_final: 0.8133 (mm-40) REVERT: G 52 LYS cc_start: 0.9053 (tppp) cc_final: 0.8696 (tptp) REVERT: G 274 TYR cc_start: 0.8904 (m-80) cc_final: 0.8459 (m-80) REVERT: I 45 MET cc_start: 0.8863 (mmm) cc_final: 0.8343 (mmt) REVERT: I 59 LYS cc_start: 0.8876 (mmtt) cc_final: 0.8587 (mmtt) REVERT: I 118 GLU cc_start: 0.6664 (mp0) cc_final: 0.6118 (mp0) REVERT: I 124 ASN cc_start: 0.8296 (t0) cc_final: 0.7771 (t0) REVERT: J 293 GLU cc_start: 0.7879 (mm-30) cc_final: 0.7472 (mm-30) REVERT: K 59 LYS cc_start: 0.8796 (mmtt) cc_final: 0.8558 (mmtt) REVERT: K 61 GLU cc_start: 0.8633 (tm-30) cc_final: 0.8364 (tm-30) REVERT: L 52 LYS cc_start: 0.8881 (tppp) cc_final: 0.8234 (tptp) REVERT: L 62 GLU cc_start: 0.7901 (tm-30) cc_final: 0.7616 (tm-30) REVERT: L 137 GLU cc_start: 0.8465 (mp0) cc_final: 0.8185 (mp0) REVERT: N 238 TYR cc_start: 0.8915 (p90) cc_final: 0.8497 (p90) REVERT: O 181 LYS cc_start: 0.8136 (mptt) cc_final: 0.7883 (mppt) REVERT: O 183 ASP cc_start: 0.7504 (m-30) cc_final: 0.7299 (m-30) REVERT: P 23 ASP cc_start: 0.8689 (m-30) cc_final: 0.8464 (m-30) REVERT: P 76 TYR cc_start: 0.7873 (t80) cc_final: 0.7612 (t80) REVERT: P 92 THR cc_start: 0.9137 (p) cc_final: 0.8914 (p) REVERT: P 140 ASN cc_start: 0.7428 (t0) cc_final: 0.7200 (t0) REVERT: P 141 GLN cc_start: 0.8858 (pm20) cc_final: 0.7745 (pm20) REVERT: P 275 GLN cc_start: 0.6693 (mt0) cc_final: 0.6303 (mt0) REVERT: Q 23 ASP cc_start: 0.8435 (m-30) cc_final: 0.8179 (m-30) REVERT: Q 52 LYS cc_start: 0.8818 (tppp) cc_final: 0.8310 (mmtt) REVERT: Q 150 ASP cc_start: 0.7695 (p0) cc_final: 0.7421 (p0) REVERT: Q 212 MET cc_start: 0.7768 (ttp) cc_final: 0.7516 (ttt) REVERT: Q 260 MET cc_start: 0.8790 (ttm) cc_final: 0.8439 (ttt) REVERT: Q 274 TYR cc_start: 0.8316 (m-80) cc_final: 0.7907 (m-80) REVERT: R 54 LYS cc_start: 0.8523 (tttt) cc_final: 0.8320 (tptt) REVERT: R 169 TYR cc_start: 0.9089 (m-10) cc_final: 0.8718 (m-80) REVERT: R 170 TYR cc_start: 0.8966 (m-80) cc_final: 0.8455 (m-10) REVERT: R 206 PHE cc_start: 0.8436 (p90) cc_final: 0.7904 (m-10) REVERT: R 215 PHE cc_start: 0.7357 (p90) cc_final: 0.6383 (p90) REVERT: R 226 TYR cc_start: 0.8433 (m-80) cc_final: 0.7982 (m-80) REVERT: R 243 ASP cc_start: 0.8971 (t0) cc_final: 0.8768 (t0) REVERT: R 245 LEU cc_start: 0.9179 (mm) cc_final: 0.8919 (pp) REVERT: R 263 PHE cc_start: 0.8795 (m-10) cc_final: 0.8524 (m-10) REVERT: S 23 ASP cc_start: 0.8507 (m-30) cc_final: 0.8225 (m-30) REVERT: S 52 LYS cc_start: 0.8850 (tppp) cc_final: 0.8645 (tptt) REVERT: S 137 GLU cc_start: 0.7576 (mp0) cc_final: 0.7193 (mp0) REVERT: T 127 GLU cc_start: 0.8126 (mt-10) cc_final: 0.7892 (mt-10) REVERT: T 212 MET cc_start: 0.8032 (tmm) cc_final: 0.7749 (tmm) REVERT: T 260 MET cc_start: 0.9242 (ttm) cc_final: 0.8989 (ttt) REVERT: T 263 PHE cc_start: 0.8560 (m-80) cc_final: 0.8269 (m-10) REVERT: U 167 ASN cc_start: 0.9203 (t0) cc_final: 0.8838 (t0) REVERT: U 170 TYR cc_start: 0.8572 (m-10) cc_final: 0.8282 (m-10) REVERT: U 212 MET cc_start: 0.7441 (tpt) cc_final: 0.7023 (ptt) REVERT: U 217 LEU cc_start: 0.8890 (mm) cc_final: 0.8629 (mm) REVERT: V 58 ASN cc_start: 0.8090 (t0) cc_final: 0.7725 (t0) REVERT: V 103 GLU cc_start: 0.7180 (tt0) cc_final: 0.6953 (tt0) REVERT: V 153 ASN cc_start: 0.8428 (p0) cc_final: 0.8168 (p0) REVERT: W 62 GLU cc_start: 0.7200 (mt-10) cc_final: 0.6967 (mp0) REVERT: W 118 GLU cc_start: 0.9071 (mm-30) cc_final: 0.8849 (mm-30) REVERT: W 245 LEU cc_start: 0.9189 (mt) cc_final: 0.8864 (mt) REVERT: X 181 LYS cc_start: 0.8662 (mmtt) cc_final: 0.8451 (mptt) REVERT: X 274 TYR cc_start: 0.8437 (m-80) cc_final: 0.8217 (m-80) REVERT: Y 52 LYS cc_start: 0.9191 (tppp) cc_final: 0.8224 (tttt) REVERT: Y 85 ARG cc_start: 0.7889 (mmm-85) cc_final: 0.7473 (mmt180) REVERT: Y 137 GLU cc_start: 0.8501 (mp0) cc_final: 0.8157 (mp0) REVERT: Y 181 LYS cc_start: 0.8362 (mmtt) cc_final: 0.8115 (mmtp) REVERT: Y 275 GLN cc_start: 0.8035 (mt0) cc_final: 0.7809 (mt0) REVERT: Z 58 ASN cc_start: 0.8660 (t0) cc_final: 0.8378 (t0) REVERT: Z 59 LYS cc_start: 0.8476 (mmtt) cc_final: 0.8212 (mmtp) REVERT: Z 305 ILE cc_start: 0.8140 (tp) cc_final: 0.7620 (tt) REVERT: a 45 MET cc_start: 0.9245 (mmm) cc_final: 0.8947 (mmp) REVERT: a 232 GLN cc_start: 0.8258 (tt0) cc_final: 0.7959 (tt0) REVERT: a 299 GLU cc_start: 0.7947 (pm20) cc_final: 0.7622 (pm20) REVERT: b 52 LYS cc_start: 0.9082 (tppp) cc_final: 0.8846 (ttpt) REVERT: b 137 GLU cc_start: 0.8038 (mp0) cc_final: 0.7795 (mp0) REVERT: b 181 LYS cc_start: 0.8632 (mmtm) cc_final: 0.8244 (mmtp) REVERT: b 209 HIS cc_start: 0.8391 (m-70) cc_final: 0.7115 (t-170) REVERT: c 137 GLU cc_start: 0.7889 (mp0) cc_final: 0.7608 (mp0) REVERT: c 181 LYS cc_start: 0.8229 (mmtt) cc_final: 0.7932 (mmtm) REVERT: c 297 GLN cc_start: 0.8155 (tt0) cc_final: 0.7618 (mt0) REVERT: d 61 GLU cc_start: 0.8262 (tm-30) cc_final: 0.7955 (tm-30) REVERT: d 124 ASN cc_start: 0.8549 (t0) cc_final: 0.8081 (t0) REVERT: d 154 GLN cc_start: 0.8979 (pt0) cc_final: 0.8742 (pt0) REVERT: d 267 LEU cc_start: 0.9213 (tp) cc_final: 0.8951 (tp) REVERT: e 212 MET cc_start: 0.8379 (ttp) cc_final: 0.7692 (ttp) REVERT: e 293 GLU cc_start: 0.7794 (mm-30) cc_final: 0.7562 (mm-30) REVERT: f 296 TYR cc_start: 0.7875 (m-80) cc_final: 0.7548 (m-80) REVERT: g 89 ILE cc_start: 0.8379 (mt) cc_final: 0.8136 (mt) REVERT: g 210 ASP cc_start: 0.8176 (m-30) cc_final: 0.7943 (m-30) REVERT: g 212 MET cc_start: 0.7747 (tmm) cc_final: 0.7380 (tmm) REVERT: h 62 GLU cc_start: 0.8897 (mm-30) cc_final: 0.8644 (mm-30) REVERT: h 164 TYR cc_start: 0.8105 (p90) cc_final: 0.7838 (p90) REVERT: h 210 ASP cc_start: 0.8196 (m-30) cc_final: 0.7887 (m-30) REVERT: i 223 LEU cc_start: 0.8660 (mt) cc_final: 0.8208 (pp) REVERT: i 274 TYR cc_start: 0.8708 (m-80) cc_final: 0.8345 (m-80) REVERT: j 124 ASN cc_start: 0.7135 (t0) cc_final: 0.6848 (t0) REVERT: j 167 ASN cc_start: 0.7870 (p0) cc_final: 0.7249 (p0) REVERT: j 212 MET cc_start: 0.7832 (ttp) cc_final: 0.7497 (ttp) REVERT: j 270 HIS cc_start: 0.8248 (m170) cc_final: 0.8046 (m90) REVERT: k 40 TYR cc_start: 0.8801 (t80) cc_final: 0.8283 (t80) REVERT: k 61 GLU cc_start: 0.8881 (tm-30) cc_final: 0.8274 (tm-30) REVERT: k 83 ASN cc_start: 0.8501 (p0) cc_final: 0.8040 (p0) REVERT: k 118 GLU cc_start: 0.8513 (tt0) cc_final: 0.8092 (tt0) REVERT: k 137 GLU cc_start: 0.7895 (mp0) cc_final: 0.7663 (mp0) REVERT: k 164 TYR cc_start: 0.8481 (p90) cc_final: 0.8205 (p90) REVERT: k 260 MET cc_start: 0.8428 (ttm) cc_final: 0.8174 (ttt) REVERT: k 270 HIS cc_start: 0.7968 (m90) cc_final: 0.7621 (m170) REVERT: l 45 MET cc_start: 0.8490 (mmm) cc_final: 0.8019 (tpp) REVERT: l 62 GLU cc_start: 0.9052 (mm-30) cc_final: 0.8704 (mm-30) REVERT: l 209 HIS cc_start: 0.9114 (m-70) cc_final: 0.8860 (m-70) REVERT: l 223 LEU cc_start: 0.9450 (tp) cc_final: 0.9199 (mm) REVERT: m 52 LYS cc_start: 0.9024 (tttt) cc_final: 0.8624 (tttt) REVERT: m 61 GLU cc_start: 0.8916 (tp30) cc_final: 0.8411 (tp30) REVERT: m 65 SER cc_start: 0.8659 (p) cc_final: 0.8267 (m) REVERT: m 181 LYS cc_start: 0.8609 (mtmm) cc_final: 0.8223 (mtmm) REVERT: m 267 LEU cc_start: 0.9220 (tp) cc_final: 0.8931 (tp) REVERT: m 297 GLN cc_start: 0.8202 (mm-40) cc_final: 0.7586 (mm-40) REVERT: m 299 GLU cc_start: 0.8032 (pm20) cc_final: 0.7690 (pm20) REVERT: n 52 LYS cc_start: 0.8771 (tppp) cc_final: 0.8206 (tptm) REVERT: n 118 GLU cc_start: 0.7965 (mp0) cc_final: 0.7764 (mp0) REVERT: n 137 GLU cc_start: 0.8438 (tp30) cc_final: 0.7836 (tp30) REVERT: n 210 ASP cc_start: 0.8288 (m-30) cc_final: 0.7902 (m-30) REVERT: n 212 MET cc_start: 0.8469 (tmm) cc_final: 0.8209 (tmm) REVERT: p 28 LEU cc_start: 0.8104 (tp) cc_final: 0.7786 (tp) REVERT: q 52 LYS cc_start: 0.8967 (tppp) cc_final: 0.8578 (mttm) REVERT: q 118 GLU cc_start: 0.8941 (mp0) cc_final: 0.8505 (mp0) REVERT: q 127 GLU cc_start: 0.8530 (mt-10) cc_final: 0.8218 (mt-10) REVERT: q 297 GLN cc_start: 0.8224 (mm110) cc_final: 0.7930 (tp40) REVERT: q 299 GLU cc_start: 0.8408 (pm20) cc_final: 0.7854 (pm20) REVERT: r 51 GLN cc_start: 0.8506 (tm-30) cc_final: 0.8301 (tm-30) REVERT: r 137 GLU cc_start: 0.8594 (mp0) cc_final: 0.8384 (mp0) REVERT: r 155 GLN cc_start: 0.8180 (mt0) cc_final: 0.7937 (mt0) REVERT: r 181 LYS cc_start: 0.8775 (mmtt) cc_final: 0.8430 (mmtm) REVERT: r 232 GLN cc_start: 0.8323 (tt0) cc_final: 0.8040 (pt0) REVERT: r 275 GLN cc_start: 0.8559 (mt0) cc_final: 0.8245 (mt0) REVERT: s 40 TYR cc_start: 0.9146 (t80) cc_final: 0.8944 (t80) REVERT: s 52 LYS cc_start: 0.9261 (tppp) cc_final: 0.8824 (mmtt) REVERT: s 212 MET cc_start: 0.8415 (ttp) cc_final: 0.8210 (ttm) REVERT: t 103 GLU cc_start: 0.7696 (tt0) cc_final: 0.7392 (tt0) REVERT: u 28 LEU cc_start: 0.9052 (tp) cc_final: 0.8840 (tt) REVERT: u 52 LYS cc_start: 0.8604 (ttmm) cc_final: 0.8116 (ttmt) REVERT: u 54 LYS cc_start: 0.9036 (tttt) cc_final: 0.8835 (tttm) REVERT: u 59 LYS cc_start: 0.8776 (mmtt) cc_final: 0.8517 (mmtp) REVERT: u 61 GLU cc_start: 0.8939 (tm-30) cc_final: 0.8608 (tm-30) REVERT: u 124 ASN cc_start: 0.8909 (t0) cc_final: 0.8660 (t0) REVERT: u 127 GLU cc_start: 0.8632 (mt-10) cc_final: 0.8225 (mt-10) REVERT: u 137 GLU cc_start: 0.8261 (mp0) cc_final: 0.8021 (mp0) REVERT: v 51 GLN cc_start: 0.8370 (tm-30) cc_final: 0.8130 (tm-30) REVERT: v 52 LYS cc_start: 0.9279 (tppp) cc_final: 0.9027 (tptm) REVERT: v 273 GLN cc_start: 0.8874 (tt0) cc_final: 0.8612 (tt0) REVERT: w 51 GLN cc_start: 0.8275 (tm-30) cc_final: 0.7952 (tm-30) REVERT: w 120 ILE cc_start: 0.7269 (tt) cc_final: 0.6750 (mt) REVERT: w 181 LYS cc_start: 0.7891 (mmmt) cc_final: 0.7492 (mptt) REVERT: w 260 MET cc_start: 0.9015 (ttm) cc_final: 0.8795 (ttt) REVERT: x 137 GLU cc_start: 0.9008 (mp0) cc_final: 0.8688 (mp0) REVERT: x 181 LYS cc_start: 0.8785 (mmtt) cc_final: 0.8535 (mmtp) REVERT: x 193 THR cc_start: 0.8669 (t) cc_final: 0.8427 (m) REVERT: x 260 MET cc_start: 0.8778 (ttm) cc_final: 0.8310 (ttm) REVERT: y 226 TYR cc_start: 0.9046 (m-80) cc_final: 0.8320 (m-80) REVERT: y 293 GLU cc_start: 0.6773 (tm-30) cc_final: 0.6408 (tm-30) REVERT: z 61 GLU cc_start: 0.8239 (tm-30) cc_final: 0.7842 (tm-30) REVERT: z 62 GLU cc_start: 0.6990 (mt-10) cc_final: 0.6768 (mt-10) REVERT: z 118 GLU cc_start: 0.8331 (mp0) cc_final: 0.7943 (mp0) REVERT: z 137 GLU cc_start: 0.7465 (mp0) cc_final: 0.7164 (mp0) outliers start: 2 outliers final: 2 residues processed: 2687 average time/residue: 1.0866 time to fit residues: 5165.8613 Evaluate side-chains 2036 residues out of total 14640 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2034 time to evaluate : 10.481 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 282 THR Chi-restraints excluded: chain 4 residue 79 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1418 optimal weight: 3.9990 chunk 1273 optimal weight: 0.9980 chunk 706 optimal weight: 10.0000 chunk 434 optimal weight: 3.9990 chunk 858 optimal weight: 5.9990 chunk 680 optimal weight: 1.9990 chunk 1316 optimal weight: 0.9980 chunk 509 optimal weight: 2.9990 chunk 800 optimal weight: 6.9990 chunk 980 optimal weight: 0.8980 chunk 1525 optimal weight: 3.9990 overall best weight: 1.5784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 297 GLN 1 147 GLN 2 51 GLN 2 145 ASN 2 153 ASN ** 2 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 145 ASN 3 160 GLN 4 124 ASN 4 231 ASN 4 232 GLN 5 147 GLN 5 232 GLN 5 273 GLN 6 124 ASN 6 153 ASN 6 202 GLN 6 280 GLN 7 83 ASN 7 124 ASN ** 7 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 51 GLN A 124 ASN ** A 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 145 ASN ** A 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 270 HIS A 273 GLN ** A 284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 83 ASN B 145 ASN ** C 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 275 GLN D 51 GLN D 273 GLN D 275 GLN ** D 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 297 GLN ** E 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 124 ASN ** E 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 145 ASN E 153 ASN E 155 GLN E 202 GLN E 270 HIS F 124 ASN ** F 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 153 ASN G 153 ASN ** G 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 153 ASN ** H 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 280 GLN ** H 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 51 GLN ** J 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 145 ASN J 160 GLN K 51 GLN K 153 ASN K 155 GLN K 160 GLN ** K 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 202 GLN L 232 GLN M 147 GLN ** M 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 273 GLN N 51 GLN O 124 ASN O 157 ASN P 140 ASN P 147 GLN P 153 ASN P 297 GLN Q 145 ASN ** Q 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 160 GLN Q 232 GLN R 124 ASN ** R 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 202 GLN R 218 ASN R 275 GLN ** S 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 155 GLN T 160 GLN T 167 ASN U 176 ASN V 147 GLN V 167 ASN V 232 GLN W 51 GLN W 58 ASN W 83 ASN W 145 ASN W 147 GLN W 155 GLN W 270 HIS ** W 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 83 ASN X 124 ASN X 270 HIS ** Y 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 147 GLN ** Y 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 232 GLN Y 273 GLN Y 280 GLN Z 270 HIS a 145 ASN a 147 GLN a 160 GLN b 273 GLN c 51 GLN c 124 ASN c 147 GLN d 140 ASN d 232 GLN e 147 GLN f 83 ASN f 147 GLN f 167 ASN f 202 GLN ** f 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 51 GLN g 141 GLN h 83 ASN ** h 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 155 GLN i 153 ASN j 160 GLN k 51 GLN ** k 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 157 ASN k 176 ASN k 280 GLN ** l 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 273 GLN l 297 GLN ** m 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 147 GLN n 270 HIS n 297 GLN o 145 ASN o 153 ASN o 209 HIS p 51 GLN p 124 ASN p 145 ASN p 157 ASN p 273 GLN p 280 GLN q 124 ASN q 147 GLN q 153 ASN ** q 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 275 GLN ** q 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 124 ASN ** r 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 280 GLN s 83 ASN s 160 GLN ** t 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 141 GLN t 160 GLN ** u 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 153 ASN u 273 GLN v 147 GLN v 153 ASN w 147 GLN w 270 HIS ** x 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 153 ASN x 157 ASN ** x 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 58 ASN y 145 ASN y 270 HIS ** y 284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 232 GLN Total number of N/Q/H flips: 149 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8291 moved from start: 0.1491 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.056 134340 Z= 0.304 Angle : 0.629 11.726 184800 Z= 0.329 Chirality : 0.049 0.215 22500 Planarity : 0.004 0.060 23040 Dihedral : 4.514 34.231 18663 Min Nonbonded Distance : 1.991 Molprobity Statistics. All-atom Clashscore : 11.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.43 % Favored : 93.57 % Rotamer: Outliers : 2.68 % Allowed : 14.72 % Favored : 82.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.14 (0.06), residues: 17100 helix: 0.45 (0.07), residues: 4818 sheet: -1.38 (0.06), residues: 5724 loop : -2.84 (0.07), residues: 6558 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP 0 88 HIS 0.005 0.001 HIS U 209 PHE 0.028 0.002 PHE C 206 TYR 0.033 0.002 TYR o 40 ARG 0.006 0.001 ARG g 85 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34200 Ramachandran restraints generated. 17100 Oldfield, 0 Emsley, 17100 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34200 Ramachandran restraints generated. 17100 Oldfield, 0 Emsley, 17100 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2538 residues out of total 14640 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 392 poor density : 2146 time to evaluate : 10.705 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: 0 52 LYS cc_start: 0.9219 (tppp) cc_final: 0.8812 (tppp) REVERT: 0 127 GLU cc_start: 0.8215 (mm-30) cc_final: 0.7860 (mm-30) REVERT: 0 153 ASN cc_start: 0.7314 (t0) cc_final: 0.7058 (t0) REVERT: 0 204 TYR cc_start: 0.8475 (m-80) cc_final: 0.8125 (m-10) REVERT: 0 210 ASP cc_start: 0.7307 (p0) cc_final: 0.6709 (p0) REVERT: 0 293 GLU cc_start: 0.8646 (mp0) cc_final: 0.8388 (mp0) REVERT: 1 52 LYS cc_start: 0.8837 (OUTLIER) cc_final: 0.8613 (mmtp) REVERT: 1 274 TYR cc_start: 0.8874 (m-80) cc_final: 0.8379 (m-80) REVERT: 2 61 GLU cc_start: 0.8786 (tm-30) cc_final: 0.8449 (tm-30) REVERT: 2 137 GLU cc_start: 0.8334 (mp0) cc_final: 0.7895 (mp0) REVERT: 2 153 ASN cc_start: 0.8179 (t0) cc_final: 0.7904 (t0) REVERT: 3 137 GLU cc_start: 0.8563 (mp0) cc_final: 0.8121 (mp0) REVERT: 6 153 ASN cc_start: 0.7977 (t0) cc_final: 0.7732 (t0) REVERT: 7 38 LEU cc_start: 0.8657 (mm) cc_final: 0.8412 (mp) REVERT: A 59 LYS cc_start: 0.8593 (tptp) cc_final: 0.8229 (tptm) REVERT: A 122 TYR cc_start: 0.8811 (m-80) cc_final: 0.8266 (m-80) REVERT: B 145 ASN cc_start: 0.6330 (m110) cc_final: 0.4943 (m110) REVERT: B 222 THR cc_start: 0.7905 (m) cc_final: 0.7577 (p) REVERT: C 54 LYS cc_start: 0.8624 (tttt) cc_final: 0.8346 (tttm) REVERT: C 122 TYR cc_start: 0.8565 (m-80) cc_final: 0.8038 (m-80) REVERT: C 181 LYS cc_start: 0.8597 (mmmt) cc_final: 0.8200 (mptt) REVERT: C 212 MET cc_start: 0.7515 (ttt) cc_final: 0.7296 (ptt) REVERT: C 294 TYR cc_start: 0.7984 (t80) cc_final: 0.7655 (t80) REVERT: D 88 TRP cc_start: 0.8362 (p-90) cc_final: 0.8057 (p-90) REVERT: D 211 ASN cc_start: 0.8813 (t0) cc_final: 0.8293 (t0) REVERT: D 212 MET cc_start: 0.8142 (tpp) cc_final: 0.7906 (tpp) REVERT: D 245 LEU cc_start: 0.9043 (pt) cc_final: 0.8639 (mp) REVERT: D 285 ILE cc_start: 0.9336 (mm) cc_final: 0.9121 (mt) REVERT: E 250 ILE cc_start: 0.9573 (mt) cc_final: 0.9320 (mm) REVERT: F 212 MET cc_start: 0.7746 (ttp) cc_final: 0.7432 (ttp) REVERT: H 51 GLN cc_start: 0.8096 (tp40) cc_final: 0.7741 (mm110) REVERT: H 58 ASN cc_start: 0.8808 (t0) cc_final: 0.8475 (t0) REVERT: H 305 ILE cc_start: 0.8258 (tp) cc_final: 0.8048 (tp) REVERT: I 45 MET cc_start: 0.8905 (mmm) cc_final: 0.8196 (mmt) REVERT: I 118 GLU cc_start: 0.6991 (mp0) cc_final: 0.6631 (mp0) REVERT: I 124 ASN cc_start: 0.8266 (t0) cc_final: 0.7833 (t0) REVERT: J 293 GLU cc_start: 0.7970 (mm-30) cc_final: 0.7581 (mm-30) REVERT: K 96 SER cc_start: 0.8438 (p) cc_final: 0.8077 (t) REVERT: K 137 GLU cc_start: 0.8533 (mp0) cc_final: 0.8197 (mp0) REVERT: L 52 LYS cc_start: 0.8798 (tppp) cc_final: 0.8333 (tttp) REVERT: L 62 GLU cc_start: 0.7984 (tm-30) cc_final: 0.7701 (tm-30) REVERT: L 137 GLU cc_start: 0.8622 (mp0) cc_final: 0.8359 (mp0) REVERT: M 40 TYR cc_start: 0.7970 (t80) cc_final: 0.7615 (t80) REVERT: O 51 GLN cc_start: 0.8351 (tp-100) cc_final: 0.8133 (tp40) REVERT: O 181 LYS cc_start: 0.8297 (mptt) cc_final: 0.7722 (mppt) REVERT: O 183 ASP cc_start: 0.7569 (m-30) cc_final: 0.7335 (m-30) REVERT: P 92 THR cc_start: 0.9118 (p) cc_final: 0.8893 (p) REVERT: P 212 MET cc_start: 0.8466 (ttt) cc_final: 0.8236 (ttp) REVERT: P 275 GLN cc_start: 0.6445 (mt0) cc_final: 0.5643 (mt0) REVERT: P 294 TYR cc_start: 0.7640 (t80) cc_final: 0.7333 (t80) REVERT: Q 52 LYS cc_start: 0.8722 (tppp) cc_final: 0.8325 (mmtt) REVERT: Q 137 GLU cc_start: 0.8677 (mp0) cc_final: 0.8237 (mp0) REVERT: Q 150 ASP cc_start: 0.7580 (p0) cc_final: 0.7322 (p0) REVERT: Q 274 TYR cc_start: 0.8348 (m-80) cc_final: 0.7935 (m-80) REVERT: R 54 LYS cc_start: 0.8370 (tttt) cc_final: 0.8140 (tptt) REVERT: R 170 TYR cc_start: 0.9027 (m-80) cc_final: 0.8589 (m-10) REVERT: R 206 PHE cc_start: 0.8518 (p90) cc_final: 0.7862 (m-10) REVERT: R 215 PHE cc_start: 0.7374 (p90) cc_final: 0.7069 (p90) REVERT: R 226 TYR cc_start: 0.8462 (m-80) cc_final: 0.8006 (m-80) REVERT: R 229 PHE cc_start: 0.8122 (m-80) cc_final: 0.7888 (m-80) REVERT: R 243 ASP cc_start: 0.9034 (t0) cc_final: 0.8774 (t0) REVERT: R 245 LEU cc_start: 0.9178 (mm) cc_final: 0.8890 (pp) REVERT: S 52 LYS cc_start: 0.8765 (tppp) cc_final: 0.8383 (mmtt) REVERT: S 59 LYS cc_start: 0.8740 (mptt) cc_final: 0.8535 (mptt) REVERT: S 137 GLU cc_start: 0.7628 (mp0) cc_final: 0.7234 (mp0) REVERT: T 212 MET cc_start: 0.8256 (tmm) cc_final: 0.7919 (tmm) REVERT: T 245 LEU cc_start: 0.9112 (OUTLIER) cc_final: 0.8688 (pp) REVERT: T 263 PHE cc_start: 0.8621 (m-80) cc_final: 0.8308 (m-10) REVERT: U 45 MET cc_start: 0.8616 (mmm) cc_final: 0.8349 (mmt) REVERT: U 80 TYR cc_start: 0.8683 (t80) cc_final: 0.8452 (t80) REVERT: U 151 LEU cc_start: 0.7484 (mm) cc_final: 0.7174 (mm) REVERT: U 167 ASN cc_start: 0.9147 (t0) cc_final: 0.8840 (t0) REVERT: U 170 TYR cc_start: 0.8711 (m-10) cc_final: 0.8510 (m-80) REVERT: U 212 MET cc_start: 0.7392 (tpt) cc_final: 0.6870 (ptt) REVERT: U 227 TYR cc_start: 0.7324 (m-80) cc_final: 0.7097 (m-10) REVERT: V 40 TYR cc_start: 0.8019 (t80) cc_final: 0.7628 (t80) REVERT: V 51 GLN cc_start: 0.8539 (tm-30) cc_final: 0.8171 (tm-30) REVERT: V 153 ASN cc_start: 0.8481 (p0) cc_final: 0.8166 (p0) REVERT: W 62 GLU cc_start: 0.7109 (mt-10) cc_final: 0.6782 (mt-10) REVERT: W 245 LEU cc_start: 0.9234 (mt) cc_final: 0.8975 (mt) REVERT: X 218 ASN cc_start: 0.5756 (t0) cc_final: 0.5413 (m-40) REVERT: Y 52 LYS cc_start: 0.9081 (tppp) cc_final: 0.8436 (tttp) REVERT: Y 85 ARG cc_start: 0.7880 (mmm-85) cc_final: 0.7405 (mmt180) REVERT: Y 137 GLU cc_start: 0.8537 (mp0) cc_final: 0.8130 (mp0) REVERT: Y 299 GLU cc_start: 0.7327 (pp20) cc_final: 0.7054 (tm-30) REVERT: Z 114 THR cc_start: 0.9237 (OUTLIER) cc_final: 0.8987 (p) REVERT: Z 305 ILE cc_start: 0.8188 (tp) cc_final: 0.7872 (tp) REVERT: a 45 MET cc_start: 0.9337 (mmm) cc_final: 0.9052 (mmp) REVERT: a 181 LYS cc_start: 0.8488 (mttt) cc_final: 0.8275 (mttm) REVERT: b 52 LYS cc_start: 0.9049 (tppp) cc_final: 0.8820 (tttt) REVERT: b 137 GLU cc_start: 0.8172 (mp0) cc_final: 0.7895 (mp0) REVERT: b 209 HIS cc_start: 0.8394 (m-70) cc_final: 0.7185 (t-170) REVERT: c 137 GLU cc_start: 0.8085 (mp0) cc_final: 0.7710 (mp0) REVERT: d 61 GLU cc_start: 0.8329 (tm-30) cc_final: 0.7932 (tm-30) REVERT: d 124 ASN cc_start: 0.8579 (t0) cc_final: 0.8044 (t0) REVERT: d 137 GLU cc_start: 0.8509 (mp0) cc_final: 0.8239 (mp0) REVERT: d 267 LEU cc_start: 0.9228 (tp) cc_final: 0.8878 (tp) REVERT: d 296 TYR cc_start: 0.7007 (m-80) cc_final: 0.6612 (m-80) REVERT: e 212 MET cc_start: 0.8375 (ttp) cc_final: 0.7701 (ttp) REVERT: e 237 THR cc_start: 0.9003 (p) cc_final: 0.8802 (p) REVERT: f 167 ASN cc_start: 0.8230 (OUTLIER) cc_final: 0.7765 (p0) REVERT: f 273 GLN cc_start: 0.8537 (mt0) cc_final: 0.8303 (mt0) REVERT: f 296 TYR cc_start: 0.8152 (m-80) cc_final: 0.7578 (m-80) REVERT: g 89 ILE cc_start: 0.8739 (mt) cc_final: 0.8508 (mt) REVERT: g 212 MET cc_start: 0.7990 (tmm) cc_final: 0.7620 (tmm) REVERT: h 210 ASP cc_start: 0.8337 (m-30) cc_final: 0.7987 (m-30) REVERT: h 212 MET cc_start: 0.8331 (tmm) cc_final: 0.8058 (tmm) REVERT: i 196 THR cc_start: 0.9032 (OUTLIER) cc_final: 0.8682 (p) REVERT: i 212 MET cc_start: 0.8371 (ttt) cc_final: 0.7954 (tpp) REVERT: i 223 LEU cc_start: 0.8578 (mt) cc_final: 0.8124 (pp) REVERT: j 124 ASN cc_start: 0.7205 (t0) cc_final: 0.6846 (t0) REVERT: j 167 ASN cc_start: 0.8282 (p0) cc_final: 0.7704 (p0) REVERT: j 212 MET cc_start: 0.7928 (ttp) cc_final: 0.7593 (ttp) REVERT: k 61 GLU cc_start: 0.8755 (tm-30) cc_final: 0.8247 (tm-30) REVERT: k 83 ASN cc_start: 0.8506 (p0) cc_final: 0.8009 (p0) REVERT: k 118 GLU cc_start: 0.8488 (tt0) cc_final: 0.8087 (tt0) REVERT: k 137 GLU cc_start: 0.8064 (mp0) cc_final: 0.7569 (mp0) REVERT: k 164 TYR cc_start: 0.8328 (p90) cc_final: 0.8083 (p90) REVERT: k 270 HIS cc_start: 0.7992 (m90) cc_final: 0.7681 (m170) REVERT: l 61 GLU cc_start: 0.8099 (tm-30) cc_final: 0.7791 (tm-30) REVERT: l 62 GLU cc_start: 0.9032 (mm-30) cc_final: 0.8749 (mm-30) REVERT: l 103 GLU cc_start: 0.7632 (tt0) cc_final: 0.7403 (tt0) REVERT: l 137 GLU cc_start: 0.8539 (mp0) cc_final: 0.8247 (mp0) REVERT: m 52 LYS cc_start: 0.9046 (tttt) cc_final: 0.8613 (tttt) REVERT: m 61 GLU cc_start: 0.8772 (tp30) cc_final: 0.8338 (tp30) REVERT: m 153 ASN cc_start: 0.8245 (t0) cc_final: 0.8033 (t0) REVERT: m 181 LYS cc_start: 0.8520 (mtmm) cc_final: 0.8033 (mtmm) REVERT: m 297 GLN cc_start: 0.8213 (mm-40) cc_final: 0.7420 (mm110) REVERT: m 299 GLU cc_start: 0.7888 (pm20) cc_final: 0.7522 (pm20) REVERT: n 52 LYS cc_start: 0.8589 (tppp) cc_final: 0.8108 (tptm) REVERT: n 210 ASP cc_start: 0.8309 (m-30) cc_final: 0.7922 (m-30) REVERT: n 212 MET cc_start: 0.8488 (tmm) cc_final: 0.8232 (tmm) REVERT: o 280 GLN cc_start: 0.8692 (tt0) cc_final: 0.8487 (tp40) REVERT: p 260 MET cc_start: 0.8246 (ttt) cc_final: 0.7981 (ttt) REVERT: q 52 LYS cc_start: 0.8904 (tppp) cc_final: 0.8587 (mttm) REVERT: q 62 GLU cc_start: 0.8351 (tp30) cc_final: 0.8117 (mm-30) REVERT: q 127 GLU cc_start: 0.8613 (mt-10) cc_final: 0.8386 (mt-10) REVERT: q 153 ASN cc_start: 0.8238 (t0) cc_final: 0.8005 (t0) REVERT: q 274 TYR cc_start: 0.8681 (m-80) cc_final: 0.8307 (m-10) REVERT: q 299 GLU cc_start: 0.8346 (pm20) cc_final: 0.7747 (pm20) REVERT: r 51 GLN cc_start: 0.8214 (tm-30) cc_final: 0.7684 (mm-40) REVERT: r 181 LYS cc_start: 0.8747 (mmtt) cc_final: 0.8471 (mmtm) REVERT: s 52 LYS cc_start: 0.9175 (tppp) cc_final: 0.8913 (mmtt) REVERT: u 54 LYS cc_start: 0.8834 (tttt) cc_final: 0.8559 (tttm) REVERT: u 118 GLU cc_start: 0.7836 (mp0) cc_final: 0.7586 (mp0) REVERT: u 124 ASN cc_start: 0.8866 (t0) cc_final: 0.8559 (t0) REVERT: u 127 GLU cc_start: 0.8678 (mt-10) cc_final: 0.8381 (mt-10) REVERT: u 137 GLU cc_start: 0.8308 (mp0) cc_final: 0.8081 (mp0) REVERT: v 52 LYS cc_start: 0.9172 (tppp) cc_final: 0.8950 (tptm) REVERT: v 273 GLN cc_start: 0.8840 (tt0) cc_final: 0.8518 (tt0) REVERT: w 79 ASN cc_start: 0.7823 (OUTLIER) cc_final: 0.7331 (p0) REVERT: w 120 ILE cc_start: 0.7432 (tt) cc_final: 0.6894 (mt) REVERT: w 181 LYS cc_start: 0.7830 (mmmt) cc_final: 0.7454 (mptt) REVERT: x 40 TYR cc_start: 0.7254 (p90) cc_final: 0.6912 (p90) REVERT: x 61 GLU cc_start: 0.8259 (mm-30) cc_final: 0.8058 (mm-30) REVERT: x 137 GLU cc_start: 0.9079 (mp0) cc_final: 0.8678 (mp0) REVERT: x 181 LYS cc_start: 0.8529 (mmtt) cc_final: 0.8237 (mmtp) REVERT: x 260 MET cc_start: 0.8594 (ttm) cc_final: 0.8335 (ttm) REVERT: y 226 TYR cc_start: 0.9232 (m-80) cc_final: 0.8438 (m-80) REVERT: z 61 GLU cc_start: 0.8438 (tm-30) cc_final: 0.8079 (tm-30) REVERT: z 137 GLU cc_start: 0.7433 (mp0) cc_final: 0.7178 (mp0) outliers start: 392 outliers final: 267 residues processed: 2377 average time/residue: 1.0622 time to fit residues: 4482.5925 Evaluate side-chains 2194 residues out of total 14640 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 273 poor density : 1921 time to evaluate : 10.517 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 108 THR Chi-restraints excluded: chain 0 residue 173 LEU Chi-restraints excluded: chain 0 residue 230 VAL Chi-restraints excluded: chain 0 residue 282 THR Chi-restraints excluded: chain 0 residue 291 ILE Chi-restraints excluded: chain 0 residue 295 VAL Chi-restraints excluded: chain 1 residue 52 LYS Chi-restraints excluded: chain 1 residue 74 VAL Chi-restraints excluded: chain 1 residue 83 ASN Chi-restraints excluded: chain 1 residue 114 THR Chi-restraints excluded: chain 1 residue 167 ASN Chi-restraints excluded: chain 1 residue 223 LEU Chi-restraints excluded: chain 1 residue 271 VAL Chi-restraints excluded: chain 1 residue 282 THR Chi-restraints excluded: chain 2 residue 156 THR Chi-restraints excluded: chain 2 residue 163 VAL Chi-restraints excluded: chain 2 residue 183 ASP Chi-restraints excluded: chain 2 residue 282 THR Chi-restraints excluded: chain 2 residue 290 THR Chi-restraints excluded: chain 3 residue 41 VAL Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 4 residue 74 VAL Chi-restraints excluded: chain 4 residue 79 ASN Chi-restraints excluded: chain 4 residue 92 THR Chi-restraints excluded: chain 4 residue 183 ASP Chi-restraints excluded: chain 5 residue 152 VAL Chi-restraints excluded: chain 5 residue 186 SER Chi-restraints excluded: chain 5 residue 223 LEU Chi-restraints excluded: chain 5 residue 246 ILE Chi-restraints excluded: chain 5 residue 255 SER Chi-restraints excluded: chain 5 residue 282 THR Chi-restraints excluded: chain 5 residue 285 ILE Chi-restraints excluded: chain 5 residue 287 SER Chi-restraints excluded: chain 6 residue 23 ASP Chi-restraints excluded: chain 6 residue 41 VAL Chi-restraints excluded: chain 6 residue 282 THR Chi-restraints excluded: chain 7 residue 74 VAL Chi-restraints excluded: chain 7 residue 214 THR Chi-restraints excluded: chain 7 residue 277 ILE Chi-restraints excluded: chain A residue 74 VAL Chi-restraints excluded: chain A residue 232 GLN Chi-restraints excluded: chain A residue 271 VAL Chi-restraints excluded: chain A residue 276 THR Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 214 THR Chi-restraints excluded: chain B residue 271 VAL Chi-restraints excluded: chain B residue 282 THR Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 71 SER Chi-restraints excluded: chain C residue 116 SER Chi-restraints excluded: chain C residue 142 VAL Chi-restraints excluded: chain C residue 152 VAL Chi-restraints excluded: chain C residue 271 VAL Chi-restraints excluded: chain D residue 55 SER Chi-restraints excluded: chain D residue 74 VAL Chi-restraints excluded: chain D residue 114 THR Chi-restraints excluded: chain D residue 152 VAL Chi-restraints excluded: chain D residue 209 HIS Chi-restraints excluded: chain D residue 270 HIS Chi-restraints excluded: chain D residue 277 ILE Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 130 LEU Chi-restraints excluded: chain F residue 185 VAL Chi-restraints excluded: chain F residue 277 ILE Chi-restraints excluded: chain G residue 74 VAL Chi-restraints excluded: chain G residue 114 THR Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 240 VAL Chi-restraints excluded: chain G residue 271 VAL Chi-restraints excluded: chain G residue 290 THR Chi-restraints excluded: chain G residue 295 VAL Chi-restraints excluded: chain H residue 52 LYS Chi-restraints excluded: chain H residue 74 VAL Chi-restraints excluded: chain H residue 138 LEU Chi-restraints excluded: chain H residue 163 VAL Chi-restraints excluded: chain H residue 282 THR Chi-restraints excluded: chain I residue 114 THR Chi-restraints excluded: chain I residue 138 LEU Chi-restraints excluded: chain I residue 163 VAL Chi-restraints excluded: chain I residue 223 LEU Chi-restraints excluded: chain I residue 295 VAL Chi-restraints excluded: chain J residue 74 VAL Chi-restraints excluded: chain J residue 114 THR Chi-restraints excluded: chain J residue 282 THR Chi-restraints excluded: chain K residue 23 ASP Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain K residue 74 VAL Chi-restraints excluded: chain K residue 114 THR Chi-restraints excluded: chain K residue 216 THR Chi-restraints excluded: chain K residue 250 ILE Chi-restraints excluded: chain K residue 282 THR Chi-restraints excluded: chain L residue 23 ASP Chi-restraints excluded: chain L residue 41 VAL Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain L residue 138 LEU Chi-restraints excluded: chain L residue 142 VAL Chi-restraints excluded: chain L residue 163 VAL Chi-restraints excluded: chain L residue 183 ASP Chi-restraints excluded: chain L residue 212 MET Chi-restraints excluded: chain L residue 222 THR Chi-restraints excluded: chain L residue 282 THR Chi-restraints excluded: chain M residue 33 ILE Chi-restraints excluded: chain M residue 45 MET Chi-restraints excluded: chain M residue 96 SER Chi-restraints excluded: chain M residue 120 ILE Chi-restraints excluded: chain M residue 183 ASP Chi-restraints excluded: chain M residue 282 THR Chi-restraints excluded: chain M residue 287 SER Chi-restraints excluded: chain N residue 19 LEU Chi-restraints excluded: chain N residue 23 ASP Chi-restraints excluded: chain N residue 33 ILE Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 196 THR Chi-restraints excluded: chain N residue 282 THR Chi-restraints excluded: chain N residue 289 LEU Chi-restraints excluded: chain O residue 33 ILE Chi-restraints excluded: chain O residue 92 THR Chi-restraints excluded: chain O residue 100 SER Chi-restraints excluded: chain P residue 183 ASP Chi-restraints excluded: chain P residue 185 VAL Chi-restraints excluded: chain P residue 209 HIS Chi-restraints excluded: chain P residue 210 ASP Chi-restraints excluded: chain P residue 287 SER Chi-restraints excluded: chain P residue 290 THR Chi-restraints excluded: chain P residue 291 ILE Chi-restraints excluded: chain Q residue 41 VAL Chi-restraints excluded: chain Q residue 74 VAL Chi-restraints excluded: chain Q residue 145 ASN Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 291 ILE Chi-restraints excluded: chain Q residue 295 VAL Chi-restraints excluded: chain S residue 79 ASN Chi-restraints excluded: chain S residue 112 SER Chi-restraints excluded: chain S residue 138 LEU Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 183 ASP Chi-restraints excluded: chain S residue 185 VAL Chi-restraints excluded: chain S residue 245 LEU Chi-restraints excluded: chain S residue 282 THR Chi-restraints excluded: chain S residue 287 SER Chi-restraints excluded: chain T residue 114 THR Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 245 LEU Chi-restraints excluded: chain U residue 41 VAL Chi-restraints excluded: chain U residue 79 ASN Chi-restraints excluded: chain U residue 270 HIS Chi-restraints excluded: chain U residue 305 ILE Chi-restraints excluded: chain V residue 152 VAL Chi-restraints excluded: chain V residue 240 VAL Chi-restraints excluded: chain V residue 303 SER Chi-restraints excluded: chain W residue 19 LEU Chi-restraints excluded: chain W residue 41 VAL Chi-restraints excluded: chain W residue 47 LEU Chi-restraints excluded: chain W residue 223 LEU Chi-restraints excluded: chain W residue 282 THR Chi-restraints excluded: chain X residue 29 ILE Chi-restraints excluded: chain X residue 118 GLU Chi-restraints excluded: chain X residue 285 ILE Chi-restraints excluded: chain Y residue 32 ILE Chi-restraints excluded: chain Y residue 100 SER Chi-restraints excluded: chain Y residue 183 ASP Chi-restraints excluded: chain Z residue 114 THR Chi-restraints excluded: chain a residue 50 THR Chi-restraints excluded: chain a residue 114 THR Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain a residue 248 SER Chi-restraints excluded: chain b residue 37 VAL Chi-restraints excluded: chain b residue 65 SER Chi-restraints excluded: chain b residue 156 THR Chi-restraints excluded: chain b residue 183 ASP Chi-restraints excluded: chain b residue 282 THR Chi-restraints excluded: chain c residue 74 VAL Chi-restraints excluded: chain c residue 143 TYR Chi-restraints excluded: chain c residue 183 ASP Chi-restraints excluded: chain c residue 246 ILE Chi-restraints excluded: chain d residue 23 ASP Chi-restraints excluded: chain d residue 114 THR Chi-restraints excluded: chain d residue 245 LEU Chi-restraints excluded: chain d residue 282 THR Chi-restraints excluded: chain d residue 291 ILE Chi-restraints excluded: chain e residue 193 THR Chi-restraints excluded: chain e residue 196 THR Chi-restraints excluded: chain e residue 245 LEU Chi-restraints excluded: chain e residue 282 THR Chi-restraints excluded: chain f residue 167 ASN Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain f residue 305 ILE Chi-restraints excluded: chain g residue 100 SER Chi-restraints excluded: chain g residue 141 GLN Chi-restraints excluded: chain g residue 285 ILE Chi-restraints excluded: chain h residue 92 THR Chi-restraints excluded: chain h residue 140 ASN Chi-restraints excluded: chain h residue 282 THR Chi-restraints excluded: chain i residue 196 THR Chi-restraints excluded: chain i residue 222 THR Chi-restraints excluded: chain i residue 282 THR Chi-restraints excluded: chain i residue 291 ILE Chi-restraints excluded: chain i residue 303 SER Chi-restraints excluded: chain j residue 83 ASN Chi-restraints excluded: chain j residue 114 THR Chi-restraints excluded: chain j residue 163 VAL Chi-restraints excluded: chain j residue 282 THR Chi-restraints excluded: chain j residue 292 SER Chi-restraints excluded: chain k residue 71 SER Chi-restraints excluded: chain k residue 196 THR Chi-restraints excluded: chain k residue 278 THR Chi-restraints excluded: chain k residue 282 THR Chi-restraints excluded: chain k residue 287 SER Chi-restraints excluded: chain k residue 295 VAL Chi-restraints excluded: chain m residue 96 SER Chi-restraints excluded: chain m residue 183 ASP Chi-restraints excluded: chain n residue 23 ASP Chi-restraints excluded: chain n residue 57 ILE Chi-restraints excluded: chain n residue 63 THR Chi-restraints excluded: chain n residue 259 VAL Chi-restraints excluded: chain n residue 287 SER Chi-restraints excluded: chain o residue 23 ASP Chi-restraints excluded: chain o residue 69 THR Chi-restraints excluded: chain o residue 209 HIS Chi-restraints excluded: chain o residue 289 LEU Chi-restraints excluded: chain p residue 196 THR Chi-restraints excluded: chain p residue 271 VAL Chi-restraints excluded: chain q residue 23 ASP Chi-restraints excluded: chain q residue 183 ASP Chi-restraints excluded: chain q residue 245 LEU Chi-restraints excluded: chain q residue 282 THR Chi-restraints excluded: chain r residue 74 VAL Chi-restraints excluded: chain r residue 79 ASN Chi-restraints excluded: chain r residue 114 THR Chi-restraints excluded: chain r residue 303 SER Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 163 VAL Chi-restraints excluded: chain s residue 183 ASP Chi-restraints excluded: chain s residue 282 THR Chi-restraints excluded: chain s residue 291 ILE Chi-restraints excluded: chain t residue 74 VAL Chi-restraints excluded: chain t residue 152 VAL Chi-restraints excluded: chain t residue 183 ASP Chi-restraints excluded: chain t residue 245 LEU Chi-restraints excluded: chain t residue 305 ILE Chi-restraints excluded: chain u residue 32 ILE Chi-restraints excluded: chain u residue 36 SER Chi-restraints excluded: chain u residue 103 GLU Chi-restraints excluded: chain u residue 250 ILE Chi-restraints excluded: chain u residue 305 ILE Chi-restraints excluded: chain v residue 19 LEU Chi-restraints excluded: chain v residue 54 LYS Chi-restraints excluded: chain v residue 74 VAL Chi-restraints excluded: chain v residue 92 THR Chi-restraints excluded: chain v residue 183 ASP Chi-restraints excluded: chain v residue 282 THR Chi-restraints excluded: chain v residue 287 SER Chi-restraints excluded: chain w residue 23 ASP Chi-restraints excluded: chain w residue 79 ASN Chi-restraints excluded: chain w residue 96 SER Chi-restraints excluded: chain w residue 153 ASN Chi-restraints excluded: chain w residue 155 GLN Chi-restraints excluded: chain w residue 163 VAL Chi-restraints excluded: chain w residue 243 ASP Chi-restraints excluded: chain w residue 282 THR Chi-restraints excluded: chain x residue 69 THR Chi-restraints excluded: chain x residue 71 SER Chi-restraints excluded: chain x residue 152 VAL Chi-restraints excluded: chain x residue 183 ASP Chi-restraints excluded: chain y residue 230 VAL Chi-restraints excluded: chain y residue 284 ASN Chi-restraints excluded: chain y residue 290 THR Chi-restraints excluded: chain z residue 32 ILE Chi-restraints excluded: chain z residue 37 VAL Chi-restraints excluded: chain z residue 282 THR Chi-restraints excluded: chain z residue 287 SER Chi-restraints excluded: chain z residue 290 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 847 optimal weight: 4.9990 chunk 473 optimal weight: 2.9990 chunk 1269 optimal weight: 0.9990 chunk 1038 optimal weight: 0.8980 chunk 420 optimal weight: 0.5980 chunk 1528 optimal weight: 0.7980 chunk 1651 optimal weight: 3.9990 chunk 1361 optimal weight: 8.9990 chunk 1515 optimal weight: 0.8980 chunk 521 optimal weight: 0.6980 chunk 1226 optimal weight: 8.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 124 ASN 2 145 ASN 3 153 ASN 3 273 GLN 6 157 ASN 7 147 GLN 7 297 GLN A 140 ASN ** A 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 270 HIS C 157 ASN D 273 GLN D 275 GLN E 51 GLN ** E 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 155 GLN E 270 HIS H 51 GLN ** H 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 280 GLN ** H 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 83 ASN I 211 ASN ** J 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 141 GLN ** K 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 153 ASN ** M 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 140 ASN ** P 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 147 GLN R 176 ASN S 273 GLN S 297 GLN ** T 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 232 GLN W 58 ASN ** Y 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 153 ASN b 147 GLN b 297 GLN c 297 GLN f 51 GLN f 58 ASN f 147 GLN f 232 GLN ** f 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 51 GLN h 140 ASN ** h 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 153 ASN ** k 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 160 GLN ** l 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 160 GLN ** m 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 176 ASN q 155 GLN ** q 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 280 GLN ** r 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 273 GLN w 147 GLN ** x 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 157 ASN ** x 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 47 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8254 moved from start: 0.1880 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 134340 Z= 0.189 Angle : 0.572 11.668 184800 Z= 0.296 Chirality : 0.047 0.172 22500 Planarity : 0.004 0.062 23040 Dihedral : 4.345 36.063 18663 Min Nonbonded Distance : 2.028 Molprobity Statistics. All-atom Clashscore : 10.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.59 % Favored : 94.41 % Rotamer: Outliers : 3.20 % Allowed : 16.73 % Favored : 80.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.18 (0.06), residues: 17100 helix: 1.80 (0.07), residues: 4494 sheet: -0.87 (0.07), residues: 5724 loop : -2.51 (0.07), residues: 6882 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP 0 88 HIS 0.018 0.001 HIS o 209 PHE 0.028 0.002 PHE g 48 TYR 0.028 0.001 TYR x 40 ARG 0.006 0.001 ARG 6 85 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34200 Ramachandran restraints generated. 17100 Oldfield, 0 Emsley, 17100 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34200 Ramachandran restraints generated. 17100 Oldfield, 0 Emsley, 17100 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2670 residues out of total 14640 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 469 poor density : 2201 time to evaluate : 10.715 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: 0 52 LYS cc_start: 0.9170 (tppp) cc_final: 0.8796 (tppp) REVERT: 0 127 GLU cc_start: 0.8204 (mm-30) cc_final: 0.7842 (mm-30) REVERT: 0 153 ASN cc_start: 0.7244 (t0) cc_final: 0.6965 (t0) REVERT: 0 204 TYR cc_start: 0.8452 (m-80) cc_final: 0.8119 (m-10) REVERT: 0 210 ASP cc_start: 0.7014 (p0) cc_final: 0.6364 (p0) REVERT: 0 293 GLU cc_start: 0.8624 (mp0) cc_final: 0.8397 (mp0) REVERT: 1 118 GLU cc_start: 0.8290 (mt-10) cc_final: 0.8063 (mt-10) REVERT: 1 270 HIS cc_start: 0.8277 (m170) cc_final: 0.8076 (m170) REVERT: 1 274 TYR cc_start: 0.8816 (m-80) cc_final: 0.8378 (m-80) REVERT: 2 153 ASN cc_start: 0.8183 (t0) cc_final: 0.7768 (t0) REVERT: 3 52 LYS cc_start: 0.8603 (ttmm) cc_final: 0.8232 (ttmm) REVERT: 3 137 GLU cc_start: 0.8534 (mp0) cc_final: 0.8079 (mp0) REVERT: 4 52 LYS cc_start: 0.8884 (tptp) cc_final: 0.8654 (tttp) REVERT: 4 150 ASP cc_start: 0.7787 (p0) cc_final: 0.7554 (p0) REVERT: 4 274 TYR cc_start: 0.9003 (m-80) cc_final: 0.8543 (m-80) REVERT: 5 137 GLU cc_start: 0.8783 (mp0) cc_final: 0.8417 (mp0) REVERT: 6 47 LEU cc_start: 0.8665 (mt) cc_final: 0.8374 (tp) REVERT: 6 153 ASN cc_start: 0.7893 (t0) cc_final: 0.7609 (t0) REVERT: 6 155 GLN cc_start: 0.7969 (mt0) cc_final: 0.7754 (pt0) REVERT: 7 38 LEU cc_start: 0.8644 (mm) cc_final: 0.8421 (mp) REVERT: 7 122 TYR cc_start: 0.8461 (m-10) cc_final: 0.8215 (m-80) REVERT: 7 124 ASN cc_start: 0.8337 (t0) cc_final: 0.8000 (t0) REVERT: A 59 LYS cc_start: 0.8512 (tptp) cc_final: 0.8099 (tptm) REVERT: B 145 ASN cc_start: 0.6400 (m110) cc_final: 0.5164 (m-40) REVERT: B 190 LEU cc_start: 0.8904 (OUTLIER) cc_final: 0.8643 (pt) REVERT: B 222 THR cc_start: 0.7924 (m) cc_final: 0.7653 (p) REVERT: C 54 LYS cc_start: 0.8584 (tttt) cc_final: 0.8324 (tttm) REVERT: C 122 TYR cc_start: 0.8541 (m-80) cc_final: 0.8100 (m-80) REVERT: C 181 LYS cc_start: 0.8629 (mmmt) cc_final: 0.8215 (mptt) REVERT: C 212 MET cc_start: 0.7363 (ttt) cc_final: 0.7122 (ptt) REVERT: D 52 LYS cc_start: 0.8908 (mmmm) cc_final: 0.8434 (mtpt) REVERT: D 88 TRP cc_start: 0.8313 (p-90) cc_final: 0.7994 (p-90) REVERT: D 124 ASN cc_start: 0.9006 (t0) cc_final: 0.8698 (t0) REVERT: D 211 ASN cc_start: 0.8783 (t0) cc_final: 0.8367 (t0) REVERT: D 212 MET cc_start: 0.8143 (tpp) cc_final: 0.7923 (tpp) REVERT: D 245 LEU cc_start: 0.8965 (OUTLIER) cc_final: 0.8548 (mt) REVERT: E 45 MET cc_start: 0.7806 (ttm) cc_final: 0.7595 (ttm) REVERT: E 250 ILE cc_start: 0.9548 (mt) cc_final: 0.9306 (mm) REVERT: H 51 GLN cc_start: 0.8102 (tp-100) cc_final: 0.7818 (mm110) REVERT: H 58 ASN cc_start: 0.8756 (t0) cc_final: 0.8396 (t0) REVERT: I 124 ASN cc_start: 0.8140 (t0) cc_final: 0.7517 (t0) REVERT: J 61 GLU cc_start: 0.8384 (tm-30) cc_final: 0.7940 (tm-30) REVERT: K 61 GLU cc_start: 0.8550 (tm-30) cc_final: 0.8310 (tm-30) REVERT: K 96 SER cc_start: 0.8337 (p) cc_final: 0.7922 (t) REVERT: K 245 LEU cc_start: 0.8906 (OUTLIER) cc_final: 0.8454 (pp) REVERT: L 52 LYS cc_start: 0.8770 (tppp) cc_final: 0.8237 (tttp) REVERT: L 137 GLU cc_start: 0.8687 (mp0) cc_final: 0.8390 (mp0) REVERT: M 40 TYR cc_start: 0.7891 (t80) cc_final: 0.7631 (t80) REVERT: M 245 LEU cc_start: 0.9084 (OUTLIER) cc_final: 0.8714 (pp) REVERT: M 260 MET cc_start: 0.8823 (ttt) cc_final: 0.8430 (ttt) REVERT: N 238 TYR cc_start: 0.8646 (p90) cc_final: 0.8289 (p90) REVERT: O 51 GLN cc_start: 0.8264 (tp-100) cc_final: 0.7837 (tp-100) REVERT: O 85 ARG cc_start: 0.4695 (mtt90) cc_final: 0.4444 (mtt180) REVERT: P 92 THR cc_start: 0.9109 (p) cc_final: 0.8815 (p) REVERT: P 141 GLN cc_start: 0.8579 (pm20) cc_final: 0.8083 (pm20) REVERT: P 275 GLN cc_start: 0.6176 (mt0) cc_final: 0.5920 (mt0) REVERT: Q 52 LYS cc_start: 0.8684 (tppp) cc_final: 0.8226 (mmtt) REVERT: Q 76 TYR cc_start: 0.8751 (t80) cc_final: 0.8436 (t80) REVERT: Q 137 GLU cc_start: 0.8605 (mp0) cc_final: 0.8330 (mp0) REVERT: Q 145 ASN cc_start: 0.8504 (OUTLIER) cc_final: 0.8197 (m-40) REVERT: Q 147 GLN cc_start: 0.8325 (OUTLIER) cc_final: 0.8049 (pp30) REVERT: Q 150 ASP cc_start: 0.7470 (p0) cc_final: 0.7262 (p0) REVERT: Q 274 TYR cc_start: 0.8340 (m-80) cc_final: 0.7937 (m-80) REVERT: R 54 LYS cc_start: 0.8392 (tttt) cc_final: 0.8083 (tptt) REVERT: R 170 TYR cc_start: 0.8994 (m-80) cc_final: 0.8627 (m-10) REVERT: R 206 PHE cc_start: 0.8578 (p90) cc_final: 0.7923 (m-10) REVERT: R 212 MET cc_start: 0.7924 (mmm) cc_final: 0.7463 (tpp) REVERT: R 226 TYR cc_start: 0.8352 (m-80) cc_final: 0.7942 (m-80) REVERT: R 229 PHE cc_start: 0.7990 (m-80) cc_final: 0.7124 (m-10) REVERT: R 243 ASP cc_start: 0.9018 (t0) cc_final: 0.8758 (t0) REVERT: R 245 LEU cc_start: 0.9148 (mm) cc_final: 0.8856 (pp) REVERT: S 52 LYS cc_start: 0.8645 (tppp) cc_final: 0.8359 (mmtt) REVERT: S 59 LYS cc_start: 0.8670 (mptt) cc_final: 0.8394 (mmtt) REVERT: S 137 GLU cc_start: 0.7656 (mp0) cc_final: 0.7289 (mp0) REVERT: S 212 MET cc_start: 0.8823 (ttp) cc_final: 0.8459 (ttp) REVERT: T 61 GLU cc_start: 0.7926 (tm-30) cc_final: 0.7546 (tm-30) REVERT: T 212 MET cc_start: 0.8280 (tmm) cc_final: 0.7970 (tmm) REVERT: T 245 LEU cc_start: 0.9109 (OUTLIER) cc_final: 0.8707 (pp) REVERT: T 263 PHE cc_start: 0.8657 (m-80) cc_final: 0.8394 (m-10) REVERT: U 212 MET cc_start: 0.7385 (tpt) cc_final: 0.6886 (ptt) REVERT: V 40 TYR cc_start: 0.7890 (t80) cc_final: 0.7518 (t80) REVERT: V 58 ASN cc_start: 0.8279 (t0) cc_final: 0.8049 (t0) REVERT: V 153 ASN cc_start: 0.8512 (p0) cc_final: 0.8212 (p0) REVERT: X 218 ASN cc_start: 0.5671 (t0) cc_final: 0.5368 (m-40) REVERT: Y 85 ARG cc_start: 0.7815 (mmm-85) cc_final: 0.7403 (mmt180) REVERT: Y 137 GLU cc_start: 0.8493 (mp0) cc_final: 0.8135 (mp0) REVERT: Y 210 ASP cc_start: 0.7691 (m-30) cc_final: 0.7194 (m-30) REVERT: Z 114 THR cc_start: 0.9156 (OUTLIER) cc_final: 0.8946 (p) REVERT: Z 305 ILE cc_start: 0.8362 (tp) cc_final: 0.7910 (tt) REVERT: a 45 MET cc_start: 0.9435 (mmm) cc_final: 0.9199 (mmp) REVERT: a 181 LYS cc_start: 0.8419 (mttt) cc_final: 0.8206 (mttm) REVERT: a 273 GLN cc_start: 0.8899 (tt0) cc_final: 0.8443 (tp-100) REVERT: b 52 LYS cc_start: 0.9051 (tppp) cc_final: 0.8813 (ttpt) REVERT: b 137 GLU cc_start: 0.8088 (mp0) cc_final: 0.7833 (mp0) REVERT: b 209 HIS cc_start: 0.8341 (m-70) cc_final: 0.7197 (t-170) REVERT: c 79 ASN cc_start: 0.8288 (OUTLIER) cc_final: 0.7354 (p0) REVERT: c 137 GLU cc_start: 0.8074 (mp0) cc_final: 0.7727 (mp0) REVERT: c 181 LYS cc_start: 0.8218 (mptt) cc_final: 0.8012 (mmtm) REVERT: d 61 GLU cc_start: 0.8247 (tm-30) cc_final: 0.7846 (tm-30) REVERT: d 124 ASN cc_start: 0.8473 (t0) cc_final: 0.7949 (t0) REVERT: d 137 GLU cc_start: 0.8431 (mp0) cc_final: 0.8103 (mp0) REVERT: d 267 LEU cc_start: 0.9230 (tp) cc_final: 0.8943 (tp) REVERT: e 212 MET cc_start: 0.8370 (ttp) cc_final: 0.7653 (ttp) REVERT: f 124 ASN cc_start: 0.8714 (t0) cc_final: 0.8047 (t0) REVERT: f 232 GLN cc_start: 0.8459 (tt0) cc_final: 0.8137 (tt0) REVERT: f 296 TYR cc_start: 0.8184 (m-80) cc_final: 0.7747 (m-80) REVERT: g 23 ASP cc_start: 0.7761 (t70) cc_final: 0.7560 (t70) REVERT: g 89 ILE cc_start: 0.8765 (mt) cc_final: 0.8550 (mt) REVERT: g 150 ASP cc_start: 0.8354 (t0) cc_final: 0.8152 (t0) REVERT: g 165 TYR cc_start: 0.8431 (m-80) cc_final: 0.8144 (m-80) REVERT: g 212 MET cc_start: 0.7940 (tmm) cc_final: 0.7553 (tmm) REVERT: g 293 GLU cc_start: 0.7322 (mm-30) cc_final: 0.7101 (mm-30) REVERT: h 210 ASP cc_start: 0.8329 (m-30) cc_final: 0.7921 (m-30) REVERT: h 212 MET cc_start: 0.8386 (tmm) cc_final: 0.8041 (tmm) REVERT: h 260 MET cc_start: 0.7384 (ptm) cc_final: 0.7099 (ptt) REVERT: i 223 LEU cc_start: 0.8570 (mt) cc_final: 0.8078 (pp) REVERT: j 61 GLU cc_start: 0.8415 (tm-30) cc_final: 0.8050 (tm-30) REVERT: j 62 GLU cc_start: 0.7910 (mt-10) cc_final: 0.7611 (mt-10) REVERT: j 124 ASN cc_start: 0.7057 (t0) cc_final: 0.6784 (t0) REVERT: j 153 ASN cc_start: 0.7584 (t0) cc_final: 0.7232 (t0) REVERT: j 167 ASN cc_start: 0.8440 (p0) cc_final: 0.8191 (p0) REVERT: j 212 MET cc_start: 0.7910 (ttp) cc_final: 0.7566 (ttp) REVERT: k 61 GLU cc_start: 0.8717 (tm-30) cc_final: 0.8189 (tm-30) REVERT: k 83 ASN cc_start: 0.8507 (p0) cc_final: 0.7991 (p0) REVERT: k 118 GLU cc_start: 0.8492 (tt0) cc_final: 0.8110 (tt0) REVERT: k 137 GLU cc_start: 0.8102 (mp0) cc_final: 0.7601 (mp0) REVERT: k 164 TYR cc_start: 0.8354 (p90) cc_final: 0.8069 (p90) REVERT: k 270 HIS cc_start: 0.7976 (m90) cc_final: 0.7662 (m170) REVERT: l 61 GLU cc_start: 0.8169 (tm-30) cc_final: 0.7583 (tm-30) REVERT: l 62 GLU cc_start: 0.9027 (mm-30) cc_final: 0.8574 (mm-30) REVERT: l 103 GLU cc_start: 0.7589 (tt0) cc_final: 0.7337 (tt0) REVERT: l 137 GLU cc_start: 0.8428 (mp0) cc_final: 0.8189 (mp0) REVERT: m 52 LYS cc_start: 0.9072 (tttt) cc_final: 0.8417 (tttt) REVERT: m 153 ASN cc_start: 0.8224 (t0) cc_final: 0.7921 (t0) REVERT: n 137 GLU cc_start: 0.7900 (tp30) cc_final: 0.7603 (tp30) REVERT: n 210 ASP cc_start: 0.8316 (m-30) cc_final: 0.7952 (m-30) REVERT: n 212 MET cc_start: 0.8503 (tmm) cc_final: 0.8233 (tmm) REVERT: o 51 GLN cc_start: 0.8485 (tp40) cc_final: 0.8238 (tp40) REVERT: o 245 LEU cc_start: 0.9071 (tp) cc_final: 0.8838 (tt) REVERT: o 273 GLN cc_start: 0.8631 (mt0) cc_final: 0.8428 (tp40) REVERT: o 299 GLU cc_start: 0.8432 (pm20) cc_final: 0.8149 (pm20) REVERT: q 62 GLU cc_start: 0.8217 (tp30) cc_final: 0.8011 (mm-30) REVERT: q 127 GLU cc_start: 0.8545 (mt-10) cc_final: 0.8300 (mt-10) REVERT: q 153 ASN cc_start: 0.8197 (t0) cc_final: 0.7986 (t0) REVERT: q 299 GLU cc_start: 0.7907 (pm20) cc_final: 0.7243 (pm20) REVERT: r 51 GLN cc_start: 0.8139 (tm-30) cc_final: 0.7726 (mm-40) REVERT: r 224 VAL cc_start: 0.9171 (t) cc_final: 0.8961 (p) REVERT: r 280 GLN cc_start: 0.8332 (OUTLIER) cc_final: 0.8130 (tt0) REVERT: s 52 LYS cc_start: 0.9234 (tppp) cc_final: 0.8807 (mmtt) REVERT: u 52 LYS cc_start: 0.8273 (tttt) cc_final: 0.7523 (tppt) REVERT: u 54 LYS cc_start: 0.8827 (tttt) cc_final: 0.8574 (tttm) REVERT: u 124 ASN cc_start: 0.8793 (t0) cc_final: 0.8540 (t0) REVERT: u 127 GLU cc_start: 0.8643 (mt-10) cc_final: 0.8268 (mt-10) REVERT: u 137 GLU cc_start: 0.8285 (mp0) cc_final: 0.8055 (mp0) REVERT: u 245 LEU cc_start: 0.9062 (OUTLIER) cc_final: 0.8832 (pp) REVERT: v 52 LYS cc_start: 0.9186 (tppp) cc_final: 0.8836 (tptm) REVERT: w 120 ILE cc_start: 0.7360 (tt) cc_final: 0.6807 (mt) REVERT: w 181 LYS cc_start: 0.7839 (mmmt) cc_final: 0.7578 (mmtp) REVERT: x 40 TYR cc_start: 0.6928 (p90) cc_final: 0.6691 (p90) REVERT: x 137 GLU cc_start: 0.9029 (mp0) cc_final: 0.8610 (mp0) REVERT: x 181 LYS cc_start: 0.8411 (mmtt) cc_final: 0.8101 (mmtp) REVERT: y 88 TRP cc_start: 0.8551 (p-90) cc_final: 0.7490 (p90) REVERT: y 167 ASN cc_start: 0.8609 (t0) cc_final: 0.8400 (t0) REVERT: y 226 TYR cc_start: 0.9249 (m-80) cc_final: 0.8461 (m-80) REVERT: y 294 TYR cc_start: 0.8129 (t80) cc_final: 0.7815 (t80) REVERT: z 61 GLU cc_start: 0.8328 (tm-30) cc_final: 0.8003 (tm-30) REVERT: z 137 GLU cc_start: 0.7502 (mp0) cc_final: 0.7284 (mp0) outliers start: 469 outliers final: 290 residues processed: 2512 average time/residue: 1.0904 time to fit residues: 4872.6022 Evaluate side-chains 2276 residues out of total 14640 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 301 poor density : 1975 time to evaluate : 10.374 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 173 LEU Chi-restraints excluded: chain 0 residue 223 LEU Chi-restraints excluded: chain 0 residue 230 VAL Chi-restraints excluded: chain 0 residue 282 THR Chi-restraints excluded: chain 0 residue 291 ILE Chi-restraints excluded: chain 0 residue 295 VAL Chi-restraints excluded: chain 1 residue 45 MET Chi-restraints excluded: chain 1 residue 83 ASN Chi-restraints excluded: chain 1 residue 163 VAL Chi-restraints excluded: chain 1 residue 167 ASN Chi-restraints excluded: chain 1 residue 282 THR Chi-restraints excluded: chain 1 residue 285 ILE Chi-restraints excluded: chain 2 residue 74 VAL Chi-restraints excluded: chain 2 residue 79 ASN Chi-restraints excluded: chain 2 residue 138 LEU Chi-restraints excluded: chain 2 residue 163 VAL Chi-restraints excluded: chain 2 residue 183 ASP Chi-restraints excluded: chain 2 residue 185 VAL Chi-restraints excluded: chain 2 residue 282 THR Chi-restraints excluded: chain 2 residue 289 LEU Chi-restraints excluded: chain 2 residue 290 THR Chi-restraints excluded: chain 3 residue 41 VAL Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 84 THR Chi-restraints excluded: chain 4 residue 23 ASP Chi-restraints excluded: chain 4 residue 79 ASN Chi-restraints excluded: chain 4 residue 92 THR Chi-restraints excluded: chain 4 residue 114 THR Chi-restraints excluded: chain 4 residue 142 VAL Chi-restraints excluded: chain 4 residue 183 ASP Chi-restraints excluded: chain 4 residue 245 LEU Chi-restraints excluded: chain 4 residue 285 ILE Chi-restraints excluded: chain 5 residue 74 VAL Chi-restraints excluded: chain 5 residue 79 ASN Chi-restraints excluded: chain 5 residue 120 ILE Chi-restraints excluded: chain 5 residue 152 VAL Chi-restraints excluded: chain 5 residue 163 VAL Chi-restraints excluded: chain 5 residue 282 THR Chi-restraints excluded: chain 5 residue 287 SER Chi-restraints excluded: chain 6 residue 23 ASP Chi-restraints excluded: chain 6 residue 41 VAL Chi-restraints excluded: chain 6 residue 50 THR Chi-restraints excluded: chain 6 residue 185 VAL Chi-restraints excluded: chain 6 residue 282 THR Chi-restraints excluded: chain 7 residue 186 SER Chi-restraints excluded: chain 7 residue 214 THR Chi-restraints excluded: chain 7 residue 240 VAL Chi-restraints excluded: chain 7 residue 277 ILE Chi-restraints excluded: chain A residue 210 ASP Chi-restraints excluded: chain A residue 232 GLN Chi-restraints excluded: chain A residue 305 ILE Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 214 THR Chi-restraints excluded: chain B residue 271 VAL Chi-restraints excluded: chain B residue 282 THR Chi-restraints excluded: chain C residue 61 GLU Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 71 SER Chi-restraints excluded: chain C residue 116 SER Chi-restraints excluded: chain C residue 142 VAL Chi-restraints excluded: chain C residue 152 VAL Chi-restraints excluded: chain C residue 163 VAL Chi-restraints excluded: chain C residue 271 VAL Chi-restraints excluded: chain D residue 74 VAL Chi-restraints excluded: chain D residue 78 VAL Chi-restraints excluded: chain D residue 114 THR Chi-restraints excluded: chain D residue 152 VAL Chi-restraints excluded: chain D residue 209 HIS Chi-restraints excluded: chain D residue 245 LEU Chi-restraints excluded: chain D residue 270 HIS Chi-restraints excluded: chain D residue 275 GLN Chi-restraints excluded: chain D residue 277 ILE Chi-restraints excluded: chain E residue 114 THR Chi-restraints excluded: chain E residue 295 VAL Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 114 THR Chi-restraints excluded: chain F residue 116 SER Chi-restraints excluded: chain F residue 130 LEU Chi-restraints excluded: chain F residue 185 VAL Chi-restraints excluded: chain F residue 193 THR Chi-restraints excluded: chain F residue 222 THR Chi-restraints excluded: chain F residue 277 ILE Chi-restraints excluded: chain G residue 74 VAL Chi-restraints excluded: chain G residue 114 THR Chi-restraints excluded: chain G residue 152 VAL Chi-restraints excluded: chain G residue 183 ASP Chi-restraints excluded: chain G residue 271 VAL Chi-restraints excluded: chain G residue 295 VAL Chi-restraints excluded: chain H residue 52 LYS Chi-restraints excluded: chain H residue 138 LEU Chi-restraints excluded: chain H residue 163 VAL Chi-restraints excluded: chain H residue 250 ILE Chi-restraints excluded: chain H residue 282 THR Chi-restraints excluded: chain I residue 112 SER Chi-restraints excluded: chain I residue 114 THR Chi-restraints excluded: chain I residue 138 LEU Chi-restraints excluded: chain I residue 163 VAL Chi-restraints excluded: chain I residue 196 THR Chi-restraints excluded: chain I residue 295 VAL Chi-restraints excluded: chain J residue 41 VAL Chi-restraints excluded: chain J residue 74 VAL Chi-restraints excluded: chain J residue 114 THR Chi-restraints excluded: chain J residue 163 VAL Chi-restraints excluded: chain J residue 282 THR Chi-restraints excluded: chain K residue 23 ASP Chi-restraints excluded: chain K residue 36 SER Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain K residue 245 LEU Chi-restraints excluded: chain K residue 282 THR Chi-restraints excluded: chain L residue 23 ASP Chi-restraints excluded: chain L residue 50 THR Chi-restraints excluded: chain L residue 138 LEU Chi-restraints excluded: chain L residue 142 VAL Chi-restraints excluded: chain L residue 163 VAL Chi-restraints excluded: chain L residue 183 ASP Chi-restraints excluded: chain L residue 212 MET Chi-restraints excluded: chain L residue 222 THR Chi-restraints excluded: chain M residue 45 MET Chi-restraints excluded: chain M residue 79 ASN Chi-restraints excluded: chain M residue 96 SER Chi-restraints excluded: chain M residue 102 VAL Chi-restraints excluded: chain M residue 120 ILE Chi-restraints excluded: chain M residue 183 ASP Chi-restraints excluded: chain M residue 245 LEU Chi-restraints excluded: chain M residue 287 SER Chi-restraints excluded: chain N residue 23 ASP Chi-restraints excluded: chain N residue 137 GLU Chi-restraints excluded: chain N residue 138 LEU Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 196 THR Chi-restraints excluded: chain N residue 282 THR Chi-restraints excluded: chain O residue 37 VAL Chi-restraints excluded: chain O residue 92 THR Chi-restraints excluded: chain O residue 214 THR Chi-restraints excluded: chain O residue 240 VAL Chi-restraints excluded: chain P residue 74 VAL Chi-restraints excluded: chain P residue 114 THR Chi-restraints excluded: chain P residue 183 ASP Chi-restraints excluded: chain P residue 209 HIS Chi-restraints excluded: chain P residue 210 ASP Chi-restraints excluded: chain P residue 271 VAL Chi-restraints excluded: chain P residue 287 SER Chi-restraints excluded: chain P residue 290 THR Chi-restraints excluded: chain P residue 291 ILE Chi-restraints excluded: chain Q residue 145 ASN Chi-restraints excluded: chain Q residue 147 GLN Chi-restraints excluded: chain Q residue 210 ASP Chi-restraints excluded: chain Q residue 291 ILE Chi-restraints excluded: chain Q residue 295 VAL Chi-restraints excluded: chain R residue 23 ASP Chi-restraints excluded: chain R residue 83 ASN Chi-restraints excluded: chain R residue 270 HIS Chi-restraints excluded: chain R residue 282 THR Chi-restraints excluded: chain S residue 83 ASN Chi-restraints excluded: chain S residue 114 THR Chi-restraints excluded: chain S residue 138 LEU Chi-restraints excluded: chain S residue 141 GLN Chi-restraints excluded: chain S residue 183 ASP Chi-restraints excluded: chain S residue 245 LEU Chi-restraints excluded: chain S residue 282 THR Chi-restraints excluded: chain T residue 133 VAL Chi-restraints excluded: chain T residue 152 VAL Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 210 ASP Chi-restraints excluded: chain T residue 245 LEU Chi-restraints excluded: chain U residue 41 VAL Chi-restraints excluded: chain U residue 74 VAL Chi-restraints excluded: chain U residue 132 THR Chi-restraints excluded: chain U residue 216 THR Chi-restraints excluded: chain U residue 245 LEU Chi-restraints excluded: chain U residue 270 HIS Chi-restraints excluded: chain V residue 114 THR Chi-restraints excluded: chain V residue 161 THR Chi-restraints excluded: chain V residue 186 SER Chi-restraints excluded: chain V residue 240 VAL Chi-restraints excluded: chain V residue 303 SER Chi-restraints excluded: chain W residue 47 LEU Chi-restraints excluded: chain W residue 55 SER Chi-restraints excluded: chain W residue 194 THR Chi-restraints excluded: chain W residue 223 LEU Chi-restraints excluded: chain X residue 29 ILE Chi-restraints excluded: chain X residue 118 GLU Chi-restraints excluded: chain X residue 212 MET Chi-restraints excluded: chain X residue 285 ILE Chi-restraints excluded: chain Y residue 100 SER Chi-restraints excluded: chain Y residue 183 ASP Chi-restraints excluded: chain Y residue 245 LEU Chi-restraints excluded: chain Z residue 79 ASN Chi-restraints excluded: chain Z residue 114 THR Chi-restraints excluded: chain a residue 23 ASP Chi-restraints excluded: chain a residue 50 THR Chi-restraints excluded: chain a residue 114 THR Chi-restraints excluded: chain a residue 141 GLN Chi-restraints excluded: chain a residue 154 GLN Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain b residue 79 ASN Chi-restraints excluded: chain b residue 83 ASN Chi-restraints excluded: chain b residue 163 VAL Chi-restraints excluded: chain b residue 183 ASP Chi-restraints excluded: chain b residue 282 THR Chi-restraints excluded: chain c residue 74 VAL Chi-restraints excluded: chain c residue 79 ASN Chi-restraints excluded: chain c residue 143 TYR Chi-restraints excluded: chain c residue 183 ASP Chi-restraints excluded: chain c residue 246 ILE Chi-restraints excluded: chain d residue 23 ASP Chi-restraints excluded: chain d residue 114 THR Chi-restraints excluded: chain d residue 163 VAL Chi-restraints excluded: chain d residue 245 LEU Chi-restraints excluded: chain d residue 282 THR Chi-restraints excluded: chain d residue 291 ILE Chi-restraints excluded: chain e residue 196 THR Chi-restraints excluded: chain e residue 282 THR Chi-restraints excluded: chain f residue 102 VAL Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain f residue 303 SER Chi-restraints excluded: chain f residue 305 ILE Chi-restraints excluded: chain g residue 63 THR Chi-restraints excluded: chain g residue 100 SER Chi-restraints excluded: chain g residue 183 ASP Chi-restraints excluded: chain h residue 282 THR Chi-restraints excluded: chain h residue 291 ILE Chi-restraints excluded: chain h residue 295 VAL Chi-restraints excluded: chain h residue 304 VAL Chi-restraints excluded: chain i residue 142 VAL Chi-restraints excluded: chain i residue 163 VAL Chi-restraints excluded: chain i residue 271 VAL Chi-restraints excluded: chain i residue 282 THR Chi-restraints excluded: chain i residue 291 ILE Chi-restraints excluded: chain j residue 83 ASN Chi-restraints excluded: chain j residue 163 VAL Chi-restraints excluded: chain j residue 185 VAL Chi-restraints excluded: chain j residue 282 THR Chi-restraints excluded: chain j residue 291 ILE Chi-restraints excluded: chain j residue 292 SER Chi-restraints excluded: chain k residue 102 VAL Chi-restraints excluded: chain k residue 152 VAL Chi-restraints excluded: chain k residue 278 THR Chi-restraints excluded: chain k residue 282 THR Chi-restraints excluded: chain k residue 287 SER Chi-restraints excluded: chain k residue 295 VAL Chi-restraints excluded: chain l residue 217 LEU Chi-restraints excluded: chain l residue 240 VAL Chi-restraints excluded: chain m residue 83 ASN Chi-restraints excluded: chain m residue 114 THR Chi-restraints excluded: chain m residue 183 ASP Chi-restraints excluded: chain m residue 245 LEU Chi-restraints excluded: chain m residue 257 ILE Chi-restraints excluded: chain m residue 303 SER Chi-restraints excluded: chain n residue 23 ASP Chi-restraints excluded: chain n residue 287 SER Chi-restraints excluded: chain o residue 23 ASP Chi-restraints excluded: chain o residue 233 THR Chi-restraints excluded: chain o residue 289 LEU Chi-restraints excluded: chain p residue 101 SER Chi-restraints excluded: chain p residue 138 LEU Chi-restraints excluded: chain q residue 23 ASP Chi-restraints excluded: chain q residue 32 ILE Chi-restraints excluded: chain q residue 41 VAL Chi-restraints excluded: chain q residue 74 VAL Chi-restraints excluded: chain q residue 114 THR Chi-restraints excluded: chain q residue 133 VAL Chi-restraints excluded: chain q residue 183 ASP Chi-restraints excluded: chain q residue 245 LEU Chi-restraints excluded: chain q residue 282 THR Chi-restraints excluded: chain r residue 114 THR Chi-restraints excluded: chain r residue 163 VAL Chi-restraints excluded: chain r residue 280 GLN Chi-restraints excluded: chain r residue 303 SER Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 56 THR Chi-restraints excluded: chain s residue 116 SER Chi-restraints excluded: chain s residue 138 LEU Chi-restraints excluded: chain s residue 141 GLN Chi-restraints excluded: chain s residue 163 VAL Chi-restraints excluded: chain t residue 152 VAL Chi-restraints excluded: chain t residue 163 VAL Chi-restraints excluded: chain t residue 183 ASP Chi-restraints excluded: chain u residue 36 SER Chi-restraints excluded: chain u residue 79 ASN Chi-restraints excluded: chain u residue 245 LEU Chi-restraints excluded: chain u residue 305 ILE Chi-restraints excluded: chain v residue 92 THR Chi-restraints excluded: chain v residue 183 ASP Chi-restraints excluded: chain v residue 282 THR Chi-restraints excluded: chain v residue 287 SER Chi-restraints excluded: chain w residue 23 ASP Chi-restraints excluded: chain w residue 96 SER Chi-restraints excluded: chain w residue 153 ASN Chi-restraints excluded: chain w residue 163 VAL Chi-restraints excluded: chain w residue 243 ASP Chi-restraints excluded: chain x residue 69 THR Chi-restraints excluded: chain x residue 152 VAL Chi-restraints excluded: chain x residue 183 ASP Chi-restraints excluded: chain y residue 163 VAL Chi-restraints excluded: chain y residue 230 VAL Chi-restraints excluded: chain z residue 37 VAL Chi-restraints excluded: chain z residue 282 THR Chi-restraints excluded: chain z residue 287 SER Chi-restraints excluded: chain z residue 290 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1510 optimal weight: 10.0000 chunk 1149 optimal weight: 0.6980 chunk 793 optimal weight: 6.9990 chunk 169 optimal weight: 1.9990 chunk 729 optimal weight: 0.6980 chunk 1026 optimal weight: 2.9990 chunk 1533 optimal weight: 1.9990 chunk 1623 optimal weight: 0.7980 chunk 801 optimal weight: 8.9990 chunk 1453 optimal weight: 0.0000 chunk 437 optimal weight: 0.9990 overall best weight: 0.6386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 141 GLN 6 124 ASN ** A 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 51 GLN ** E 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 270 HIS E 275 GLN F 44 ASN G 155 GLN G 297 GLN ** H 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 280 GLN ** H 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 153 ASN ** J 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 160 GLN ** K 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 273 GLN T 153 ASN ** T 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 141 GLN Y 141 GLN Y 153 ASN Z 153 ASN ** a 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 297 GLN f 51 GLN ** f 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 51 GLN ** h 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 176 ASN i 153 ASN ** j 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 160 GLN p 83 ASN ** q 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 273 GLN r 297 GLN s 51 GLN ** s 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 275 GLN ** s 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 160 GLN u 153 ASN v 153 ASN ** v 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 157 ASN ** x 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 297 GLN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8239 moved from start: 0.2158 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 134340 Z= 0.173 Angle : 0.564 12.876 184800 Z= 0.289 Chirality : 0.047 0.168 22500 Planarity : 0.004 0.067 23040 Dihedral : 4.249 33.875 18663 Min Nonbonded Distance : 2.035 Molprobity Statistics. All-atom Clashscore : 10.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.47 % Favored : 94.53 % Rotamer: Outliers : 3.76 % Allowed : 17.77 % Favored : 78.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.91 (0.06), residues: 17100 helix: 1.68 (0.08), residues: 4818 sheet: -0.56 (0.07), residues: 5670 loop : -2.41 (0.07), residues: 6612 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP 0 88 HIS 0.005 0.001 HIS m 270 PHE 0.043 0.002 PHE g 48 TYR 0.030 0.001 TYR w 80 ARG 0.006 0.001 ARG 5 85 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34200 Ramachandran restraints generated. 17100 Oldfield, 0 Emsley, 17100 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34200 Ramachandran restraints generated. 17100 Oldfield, 0 Emsley, 17100 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2703 residues out of total 14640 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 550 poor density : 2153 time to evaluate : 10.625 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 52 LYS cc_start: 0.9250 (tppp) cc_final: 0.8790 (tppp) REVERT: 0 88 TRP cc_start: 0.8364 (p-90) cc_final: 0.8043 (p-90) REVERT: 0 127 GLU cc_start: 0.8175 (mm-30) cc_final: 0.7807 (mm-30) REVERT: 0 153 ASN cc_start: 0.7333 (t0) cc_final: 0.7048 (t0) REVERT: 0 204 TYR cc_start: 0.8415 (m-80) cc_final: 0.8092 (m-10) REVERT: 0 210 ASP cc_start: 0.6899 (p0) cc_final: 0.6183 (p0) REVERT: 0 293 GLU cc_start: 0.8612 (mp0) cc_final: 0.8343 (mp0) REVERT: 1 270 HIS cc_start: 0.8272 (m170) cc_final: 0.8049 (m170) REVERT: 1 274 TYR cc_start: 0.8814 (m-80) cc_final: 0.8336 (m-80) REVERT: 2 153 ASN cc_start: 0.8250 (t0) cc_final: 0.7800 (t0) REVERT: 2 305 ILE cc_start: 0.8396 (tp) cc_final: 0.8084 (tt) REVERT: 3 52 LYS cc_start: 0.8589 (ttmm) cc_final: 0.8238 (ttmm) REVERT: 3 137 GLU cc_start: 0.8519 (mp0) cc_final: 0.8029 (mp0) REVERT: 4 150 ASP cc_start: 0.7804 (p0) cc_final: 0.7590 (p0) REVERT: 4 274 TYR cc_start: 0.8980 (m-80) cc_final: 0.8517 (m-80) REVERT: 5 137 GLU cc_start: 0.8726 (mp0) cc_final: 0.8400 (mp0) REVERT: 6 47 LEU cc_start: 0.8595 (mt) cc_final: 0.8335 (tp) REVERT: 6 153 ASN cc_start: 0.7824 (t0) cc_final: 0.7569 (t0) REVERT: 7 120 ILE cc_start: 0.8700 (mm) cc_final: 0.8053 (tt) REVERT: 7 122 TYR cc_start: 0.8438 (m-10) cc_final: 0.8203 (m-80) REVERT: A 54 LYS cc_start: 0.8953 (tttt) cc_final: 0.8711 (tttm) REVERT: A 59 LYS cc_start: 0.8592 (tptp) cc_final: 0.8175 (tptm) REVERT: B 76 TYR cc_start: 0.8265 (t80) cc_final: 0.7423 (t80) REVERT: B 145 ASN cc_start: 0.6331 (m110) cc_final: 0.5084 (m-40) REVERT: B 222 THR cc_start: 0.7898 (m) cc_final: 0.7674 (p) REVERT: C 54 LYS cc_start: 0.8592 (tttt) cc_final: 0.8361 (tttm) REVERT: C 122 TYR cc_start: 0.8532 (m-80) cc_final: 0.8101 (m-80) REVERT: C 181 LYS cc_start: 0.8499 (mmmt) cc_final: 0.8096 (mptt) REVERT: C 212 MET cc_start: 0.7329 (ttt) cc_final: 0.7094 (ptt) REVERT: D 52 LYS cc_start: 0.8898 (mmmm) cc_final: 0.8346 (mtpt) REVERT: D 88 TRP cc_start: 0.8293 (p-90) cc_final: 0.7988 (p-90) REVERT: D 211 ASN cc_start: 0.8740 (t0) cc_final: 0.8318 (t0) REVERT: D 212 MET cc_start: 0.8137 (tpp) cc_final: 0.7911 (tpp) REVERT: E 45 MET cc_start: 0.7882 (ttm) cc_final: 0.7599 (ttm) REVERT: E 250 ILE cc_start: 0.9549 (mt) cc_final: 0.9298 (mm) REVERT: F 293 GLU cc_start: 0.8662 (mm-30) cc_final: 0.8363 (mm-30) REVERT: G 118 GLU cc_start: 0.8199 (mm-30) cc_final: 0.7830 (mm-30) REVERT: H 58 ASN cc_start: 0.8716 (t0) cc_final: 0.8397 (t0) REVERT: I 124 ASN cc_start: 0.8062 (t0) cc_final: 0.7450 (t0) REVERT: J 293 GLU cc_start: 0.7883 (mm-30) cc_final: 0.7591 (mm-30) REVERT: K 96 SER cc_start: 0.8292 (p) cc_final: 0.7880 (t) REVERT: K 155 GLN cc_start: 0.7919 (OUTLIER) cc_final: 0.7499 (mt0) REVERT: K 245 LEU cc_start: 0.8913 (OUTLIER) cc_final: 0.8448 (pp) REVERT: L 52 LYS cc_start: 0.8706 (tppp) cc_final: 0.8108 (tttp) REVERT: L 260 MET cc_start: 0.8601 (ttm) cc_final: 0.8214 (ttm) REVERT: M 40 TYR cc_start: 0.7905 (t80) cc_final: 0.7680 (t80) REVERT: M 245 LEU cc_start: 0.9046 (OUTLIER) cc_final: 0.8694 (pp) REVERT: M 260 MET cc_start: 0.8840 (ttt) cc_final: 0.8511 (ttt) REVERT: N 238 TYR cc_start: 0.8654 (p90) cc_final: 0.8233 (p90) REVERT: O 51 GLN cc_start: 0.8217 (tp-100) cc_final: 0.7999 (mm-40) REVERT: O 57 ILE cc_start: 0.9037 (OUTLIER) cc_final: 0.8792 (mp) REVERT: O 85 ARG cc_start: 0.4705 (mtt90) cc_final: 0.4467 (mtt180) REVERT: O 181 LYS cc_start: 0.8269 (mttt) cc_final: 0.8009 (mttp) REVERT: O 291 ILE cc_start: 0.8697 (mp) cc_final: 0.8265 (mp) REVERT: O 293 GLU cc_start: 0.7903 (OUTLIER) cc_final: 0.6101 (mp0) REVERT: P 52 LYS cc_start: 0.9007 (mmmm) cc_final: 0.8771 (mtpt) REVERT: P 92 THR cc_start: 0.9115 (p) cc_final: 0.8844 (p) REVERT: P 141 GLN cc_start: 0.8575 (pm20) cc_final: 0.8134 (pm20) REVERT: P 273 GLN cc_start: 0.8793 (OUTLIER) cc_final: 0.8168 (tp40) REVERT: P 275 GLN cc_start: 0.6157 (mt0) cc_final: 0.5761 (mt0) REVERT: P 296 TYR cc_start: 0.6324 (m-80) cc_final: 0.5993 (m-10) REVERT: Q 52 LYS cc_start: 0.8710 (tppp) cc_final: 0.8237 (mmtt) REVERT: R 54 LYS cc_start: 0.8356 (tttt) cc_final: 0.8051 (tptt) REVERT: R 62 GLU cc_start: 0.8912 (tp30) cc_final: 0.8419 (tp30) REVERT: R 170 TYR cc_start: 0.8994 (m-80) cc_final: 0.8630 (m-10) REVERT: R 206 PHE cc_start: 0.8582 (p90) cc_final: 0.7706 (m-10) REVERT: R 211 ASN cc_start: 0.8118 (OUTLIER) cc_final: 0.7525 (m110) REVERT: R 212 MET cc_start: 0.7697 (mmm) cc_final: 0.7352 (mmm) REVERT: R 226 TYR cc_start: 0.8348 (m-80) cc_final: 0.7960 (m-80) REVERT: R 229 PHE cc_start: 0.7977 (m-80) cc_final: 0.7556 (m-10) REVERT: R 243 ASP cc_start: 0.9064 (t0) cc_final: 0.8774 (t0) REVERT: R 245 LEU cc_start: 0.9154 (mm) cc_final: 0.8848 (pp) REVERT: S 52 LYS cc_start: 0.8625 (tppp) cc_final: 0.8384 (mmtt) REVERT: S 59 LYS cc_start: 0.8585 (mptt) cc_final: 0.8266 (mmtt) REVERT: S 137 GLU cc_start: 0.7629 (mp0) cc_final: 0.7245 (mp0) REVERT: S 212 MET cc_start: 0.8827 (ttp) cc_final: 0.8373 (ttp) REVERT: T 61 GLU cc_start: 0.7996 (tm-30) cc_final: 0.7692 (tm-30) REVERT: T 212 MET cc_start: 0.8296 (tmm) cc_final: 0.7973 (tmm) REVERT: T 245 LEU cc_start: 0.9120 (OUTLIER) cc_final: 0.8695 (pp) REVERT: T 263 PHE cc_start: 0.8644 (m-80) cc_final: 0.8389 (m-80) REVERT: U 54 LYS cc_start: 0.8304 (ttpt) cc_final: 0.7457 (tptt) REVERT: U 90 TYR cc_start: 0.7459 (t80) cc_final: 0.7240 (t80) REVERT: U 170 TYR cc_start: 0.8546 (m-10) cc_final: 0.8330 (m-80) REVERT: U 212 MET cc_start: 0.7361 (tpt) cc_final: 0.6856 (ptt) REVERT: U 227 TYR cc_start: 0.7416 (m-80) cc_final: 0.7090 (m-10) REVERT: V 40 TYR cc_start: 0.8018 (t80) cc_final: 0.7619 (t80) REVERT: V 58 ASN cc_start: 0.8199 (t0) cc_final: 0.7796 (t0) REVERT: V 62 GLU cc_start: 0.6638 (mt-10) cc_final: 0.6351 (mt-10) REVERT: V 153 ASN cc_start: 0.8555 (p0) cc_final: 0.8246 (p0) REVERT: W 62 GLU cc_start: 0.7175 (mt-10) cc_final: 0.6809 (mt-10) REVERT: W 260 MET cc_start: 0.8548 (ttt) cc_final: 0.8189 (ttt) REVERT: W 294 TYR cc_start: 0.7903 (t80) cc_final: 0.7652 (t80) REVERT: X 218 ASN cc_start: 0.5668 (t0) cc_final: 0.5402 (m-40) REVERT: Y 79 ASN cc_start: 0.7007 (OUTLIER) cc_final: 0.6629 (p0) REVERT: Y 85 ARG cc_start: 0.7785 (mmm-85) cc_final: 0.7489 (mmt180) REVERT: Y 137 GLU cc_start: 0.8519 (mp0) cc_final: 0.7873 (mp0) REVERT: Y 210 ASP cc_start: 0.7751 (m-30) cc_final: 0.7183 (m-30) REVERT: Z 305 ILE cc_start: 0.8322 (tp) cc_final: 0.7840 (tt) REVERT: b 52 LYS cc_start: 0.9053 (tppp) cc_final: 0.8812 (ttpt) REVERT: b 209 HIS cc_start: 0.8296 (m-70) cc_final: 0.7173 (t-170) REVERT: c 79 ASN cc_start: 0.8158 (OUTLIER) cc_final: 0.7257 (p0) REVERT: c 118 GLU cc_start: 0.8300 (mp0) cc_final: 0.8013 (mp0) REVERT: c 181 LYS cc_start: 0.8222 (mptt) cc_final: 0.7998 (mmtm) REVERT: d 61 GLU cc_start: 0.8156 (tm-30) cc_final: 0.7806 (tm-30) REVERT: d 124 ASN cc_start: 0.8433 (t0) cc_final: 0.7956 (t0) REVERT: d 137 GLU cc_start: 0.8441 (mp0) cc_final: 0.8092 (mp0) REVERT: e 137 GLU cc_start: 0.8336 (pm20) cc_final: 0.8002 (pm20) REVERT: e 212 MET cc_start: 0.8354 (ttp) cc_final: 0.7621 (ttp) REVERT: f 54 LYS cc_start: 0.8683 (tppt) cc_final: 0.8115 (tppt) REVERT: f 124 ASN cc_start: 0.8711 (t0) cc_final: 0.8071 (t0) REVERT: f 172 LEU cc_start: 0.8682 (mt) cc_final: 0.8427 (tt) REVERT: f 296 TYR cc_start: 0.8165 (m-80) cc_final: 0.7784 (m-80) REVERT: g 89 ILE cc_start: 0.8811 (mt) cc_final: 0.8596 (mt) REVERT: g 150 ASP cc_start: 0.8319 (t0) cc_final: 0.8110 (t0) REVERT: g 165 TYR cc_start: 0.8437 (m-80) cc_final: 0.8136 (m-80) REVERT: g 212 MET cc_start: 0.7854 (tmm) cc_final: 0.7483 (tmm) REVERT: h 210 ASP cc_start: 0.8210 (m-30) cc_final: 0.7798 (m-30) REVERT: h 212 MET cc_start: 0.8383 (tmm) cc_final: 0.8002 (tmm) REVERT: i 196 THR cc_start: 0.8982 (OUTLIER) cc_final: 0.8638 (p) REVERT: i 212 MET cc_start: 0.8326 (ttt) cc_final: 0.7941 (tpp) REVERT: i 223 LEU cc_start: 0.8561 (mt) cc_final: 0.8059 (pp) REVERT: j 61 GLU cc_start: 0.8444 (tm-30) cc_final: 0.8004 (tm-30) REVERT: j 62 GLU cc_start: 0.7820 (mt-10) cc_final: 0.7542 (mt-10) REVERT: j 124 ASN cc_start: 0.6946 (t0) cc_final: 0.6736 (t0) REVERT: j 167 ASN cc_start: 0.8478 (p0) cc_final: 0.8182 (p0) REVERT: j 212 MET cc_start: 0.7845 (ttp) cc_final: 0.7516 (ttp) REVERT: k 61 GLU cc_start: 0.8788 (tm-30) cc_final: 0.8264 (tm-30) REVERT: k 83 ASN cc_start: 0.8521 (p0) cc_final: 0.8055 (p0) REVERT: k 118 GLU cc_start: 0.8588 (tt0) cc_final: 0.8246 (tt0) REVERT: k 137 GLU cc_start: 0.8093 (mp0) cc_final: 0.7614 (mp0) REVERT: k 164 TYR cc_start: 0.8379 (p90) cc_final: 0.8121 (p90) REVERT: k 270 HIS cc_start: 0.7938 (m90) cc_final: 0.7683 (m170) REVERT: l 61 GLU cc_start: 0.8142 (tm-30) cc_final: 0.7504 (tm-30) REVERT: l 62 GLU cc_start: 0.9039 (mm-30) cc_final: 0.8542 (mm-30) REVERT: l 103 GLU cc_start: 0.7589 (tt0) cc_final: 0.7337 (tt0) REVERT: l 137 GLU cc_start: 0.8425 (mp0) cc_final: 0.8192 (mp0) REVERT: l 212 MET cc_start: 0.8518 (tmm) cc_final: 0.8100 (tpt) REVERT: m 23 ASP cc_start: 0.8267 (OUTLIER) cc_final: 0.8066 (m-30) REVERT: m 52 LYS cc_start: 0.9082 (tttt) cc_final: 0.8459 (tttt) REVERT: m 153 ASN cc_start: 0.8194 (t0) cc_final: 0.7850 (t0) REVERT: m 181 LYS cc_start: 0.8464 (mtpp) cc_final: 0.8071 (mtmm) REVERT: m 299 GLU cc_start: 0.7816 (pm20) cc_final: 0.7507 (pm20) REVERT: n 137 GLU cc_start: 0.7882 (tp30) cc_final: 0.7567 (tp30) REVERT: n 210 ASP cc_start: 0.8280 (m-30) cc_final: 0.7895 (m-30) REVERT: n 212 MET cc_start: 0.8485 (tmm) cc_final: 0.8225 (tmm) REVERT: o 104 LEU cc_start: 0.9198 (mm) cc_final: 0.8971 (mp) REVERT: o 297 GLN cc_start: 0.8582 (pp30) cc_final: 0.7884 (pp30) REVERT: o 299 GLU cc_start: 0.8362 (pm20) cc_final: 0.8134 (pm20) REVERT: q 52 LYS cc_start: 0.9063 (tppt) cc_final: 0.8797 (mmtp) REVERT: q 153 ASN cc_start: 0.8120 (t0) cc_final: 0.7909 (t0) REVERT: r 51 GLN cc_start: 0.8134 (tm-30) cc_final: 0.7747 (mm-40) REVERT: r 181 LYS cc_start: 0.8583 (mmtm) cc_final: 0.8285 (mmtm) REVERT: r 224 VAL cc_start: 0.9125 (t) cc_final: 0.8906 (p) REVERT: r 270 HIS cc_start: 0.8084 (m90) cc_final: 0.7723 (m90) REVERT: s 52 LYS cc_start: 0.9178 (tppp) cc_final: 0.8764 (mmtt) REVERT: s 212 MET cc_start: 0.8523 (ttp) cc_final: 0.8285 (ttm) REVERT: u 52 LYS cc_start: 0.8360 (tttt) cc_final: 0.7551 (tppt) REVERT: u 54 LYS cc_start: 0.8804 (tttt) cc_final: 0.8566 (tttm) REVERT: u 124 ASN cc_start: 0.8791 (t0) cc_final: 0.8529 (t0) REVERT: u 137 GLU cc_start: 0.8236 (mp0) cc_final: 0.7758 (mp0) REVERT: u 245 LEU cc_start: 0.9077 (OUTLIER) cc_final: 0.8852 (pp) REVERT: v 52 LYS cc_start: 0.9107 (tppp) cc_final: 0.8840 (tptm) REVERT: w 120 ILE cc_start: 0.7332 (tt) cc_final: 0.6761 (mt) REVERT: x 40 TYR cc_start: 0.6979 (p90) cc_final: 0.6672 (p90) REVERT: x 137 GLU cc_start: 0.8940 (mp0) cc_final: 0.8599 (mp0) REVERT: x 181 LYS cc_start: 0.8462 (mmtt) cc_final: 0.8177 (mmtp) REVERT: x 260 MET cc_start: 0.8636 (ttm) cc_final: 0.8369 (ttm) REVERT: y 88 TRP cc_start: 0.8540 (p-90) cc_final: 0.7491 (p90) REVERT: y 226 TYR cc_start: 0.9263 (m-80) cc_final: 0.8569 (m-80) REVERT: y 294 TYR cc_start: 0.8127 (t80) cc_final: 0.7795 (t80) REVERT: z 61 GLU cc_start: 0.8274 (tm-30) cc_final: 0.7859 (tm-30) REVERT: z 62 GLU cc_start: 0.6923 (mt-10) cc_final: 0.6657 (mm-30) REVERT: z 137 GLU cc_start: 0.7455 (mp0) cc_final: 0.7213 (mp0) outliers start: 550 outliers final: 388 residues processed: 2520 average time/residue: 1.0632 time to fit residues: 4756.6701 Evaluate side-chains 2376 residues out of total 14640 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 401 poor density : 1975 time to evaluate : 10.379 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 173 LEU Chi-restraints excluded: chain 0 residue 230 VAL Chi-restraints excluded: chain 0 residue 282 THR Chi-restraints excluded: chain 0 residue 291 ILE Chi-restraints excluded: chain 0 residue 295 VAL Chi-restraints excluded: chain 1 residue 19 LEU Chi-restraints excluded: chain 1 residue 45 MET Chi-restraints excluded: chain 1 residue 83 ASN Chi-restraints excluded: chain 1 residue 114 THR Chi-restraints excluded: chain 1 residue 163 VAL Chi-restraints excluded: chain 1 residue 214 THR Chi-restraints excluded: chain 1 residue 223 LEU Chi-restraints excluded: chain 1 residue 271 VAL Chi-restraints excluded: chain 1 residue 282 THR Chi-restraints excluded: chain 2 residue 74 VAL Chi-restraints excluded: chain 2 residue 79 ASN Chi-restraints excluded: chain 2 residue 141 GLN Chi-restraints excluded: chain 2 residue 156 THR Chi-restraints excluded: chain 2 residue 163 VAL Chi-restraints excluded: chain 2 residue 183 ASP Chi-restraints excluded: chain 2 residue 185 VAL Chi-restraints excluded: chain 2 residue 190 LEU Chi-restraints excluded: chain 2 residue 282 THR Chi-restraints excluded: chain 2 residue 289 LEU Chi-restraints excluded: chain 2 residue 290 THR Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 74 VAL Chi-restraints excluded: chain 3 residue 84 THR Chi-restraints excluded: chain 3 residue 116 SER Chi-restraints excluded: chain 3 residue 142 VAL Chi-restraints excluded: chain 3 residue 163 VAL Chi-restraints excluded: chain 3 residue 222 THR Chi-restraints excluded: chain 4 residue 23 ASP Chi-restraints excluded: chain 4 residue 74 VAL Chi-restraints excluded: chain 4 residue 79 ASN Chi-restraints excluded: chain 4 residue 92 THR Chi-restraints excluded: chain 4 residue 114 THR Chi-restraints excluded: chain 4 residue 142 VAL Chi-restraints excluded: chain 4 residue 183 ASP Chi-restraints excluded: chain 4 residue 285 ILE Chi-restraints excluded: chain 5 residue 23 ASP Chi-restraints excluded: chain 5 residue 41 VAL Chi-restraints excluded: chain 5 residue 74 VAL Chi-restraints excluded: chain 5 residue 102 VAL Chi-restraints excluded: chain 5 residue 114 THR Chi-restraints excluded: chain 5 residue 120 ILE Chi-restraints excluded: chain 5 residue 152 VAL Chi-restraints excluded: chain 5 residue 163 VAL Chi-restraints excluded: chain 5 residue 186 SER Chi-restraints excluded: chain 5 residue 245 LEU Chi-restraints excluded: chain 5 residue 255 SER Chi-restraints excluded: chain 5 residue 282 THR Chi-restraints excluded: chain 5 residue 287 SER Chi-restraints excluded: chain 6 residue 23 ASP Chi-restraints excluded: chain 6 residue 41 VAL Chi-restraints excluded: chain 6 residue 50 THR Chi-restraints excluded: chain 6 residue 70 LEU Chi-restraints excluded: chain 6 residue 185 VAL Chi-restraints excluded: chain 6 residue 282 THR Chi-restraints excluded: chain 7 residue 74 VAL Chi-restraints excluded: chain 7 residue 186 SER Chi-restraints excluded: chain 7 residue 214 THR Chi-restraints excluded: chain 7 residue 240 VAL Chi-restraints excluded: chain 7 residue 277 ILE Chi-restraints excluded: chain A residue 74 VAL Chi-restraints excluded: chain A residue 192 ILE Chi-restraints excluded: chain A residue 210 ASP Chi-restraints excluded: chain A residue 266 ASP Chi-restraints excluded: chain A residue 271 VAL Chi-restraints excluded: chain A residue 276 THR Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 193 THR Chi-restraints excluded: chain B residue 214 THR Chi-restraints excluded: chain B residue 271 VAL Chi-restraints excluded: chain B residue 282 THR Chi-restraints excluded: chain C residue 61 GLU Chi-restraints excluded: chain C residue 103 GLU Chi-restraints excluded: chain C residue 142 VAL Chi-restraints excluded: chain C residue 152 VAL Chi-restraints excluded: chain D residue 74 VAL Chi-restraints excluded: chain D residue 78 VAL Chi-restraints excluded: chain D residue 114 THR Chi-restraints excluded: chain D residue 152 VAL Chi-restraints excluded: chain D residue 209 HIS Chi-restraints excluded: chain D residue 270 HIS Chi-restraints excluded: chain D residue 277 ILE Chi-restraints excluded: chain E residue 290 THR Chi-restraints excluded: chain E residue 295 VAL Chi-restraints excluded: chain E residue 296 TYR Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 79 ASN Chi-restraints excluded: chain F residue 93 VAL Chi-restraints excluded: chain F residue 114 THR Chi-restraints excluded: chain F residue 116 SER Chi-restraints excluded: chain F residue 130 LEU Chi-restraints excluded: chain F residue 193 THR Chi-restraints excluded: chain F residue 230 VAL Chi-restraints excluded: chain F residue 277 ILE Chi-restraints excluded: chain F residue 287 SER Chi-restraints excluded: chain G residue 74 VAL Chi-restraints excluded: chain G residue 114 THR Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 183 ASP Chi-restraints excluded: chain G residue 290 THR Chi-restraints excluded: chain G residue 295 VAL Chi-restraints excluded: chain H residue 52 LYS Chi-restraints excluded: chain H residue 74 VAL Chi-restraints excluded: chain H residue 138 LEU Chi-restraints excluded: chain H residue 163 VAL Chi-restraints excluded: chain H residue 194 THR Chi-restraints excluded: chain H residue 250 ILE Chi-restraints excluded: chain H residue 282 THR Chi-restraints excluded: chain H residue 304 VAL Chi-restraints excluded: chain I residue 112 SER Chi-restraints excluded: chain I residue 114 THR Chi-restraints excluded: chain I residue 152 VAL Chi-restraints excluded: chain I residue 163 VAL Chi-restraints excluded: chain I residue 196 THR Chi-restraints excluded: chain I residue 209 HIS Chi-restraints excluded: chain I residue 290 THR Chi-restraints excluded: chain I residue 295 VAL Chi-restraints excluded: chain I residue 302 VAL Chi-restraints excluded: chain J residue 41 VAL Chi-restraints excluded: chain J residue 74 VAL Chi-restraints excluded: chain J residue 114 THR Chi-restraints excluded: chain J residue 163 VAL Chi-restraints excluded: chain J residue 282 THR Chi-restraints excluded: chain K residue 23 ASP Chi-restraints excluded: chain K residue 36 SER Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain K residue 74 VAL Chi-restraints excluded: chain K residue 155 GLN Chi-restraints excluded: chain K residue 183 ASP Chi-restraints excluded: chain K residue 245 LEU Chi-restraints excluded: chain K residue 282 THR Chi-restraints excluded: chain L residue 23 ASP Chi-restraints excluded: chain L residue 41 VAL Chi-restraints excluded: chain L residue 50 THR Chi-restraints excluded: chain L residue 138 LEU Chi-restraints excluded: chain L residue 142 VAL Chi-restraints excluded: chain L residue 163 VAL Chi-restraints excluded: chain L residue 183 ASP Chi-restraints excluded: chain L residue 212 MET Chi-restraints excluded: chain L residue 222 THR Chi-restraints excluded: chain M residue 45 MET Chi-restraints excluded: chain M residue 96 SER Chi-restraints excluded: chain M residue 102 VAL Chi-restraints excluded: chain M residue 120 ILE Chi-restraints excluded: chain M residue 183 ASP Chi-restraints excluded: chain M residue 245 LEU Chi-restraints excluded: chain M residue 287 SER Chi-restraints excluded: chain N residue 19 LEU Chi-restraints excluded: chain N residue 23 ASP Chi-restraints excluded: chain N residue 78 VAL Chi-restraints excluded: chain N residue 138 LEU Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 196 THR Chi-restraints excluded: chain N residue 282 THR Chi-restraints excluded: chain N residue 284 ASN Chi-restraints excluded: chain O residue 57 ILE Chi-restraints excluded: chain O residue 92 THR Chi-restraints excluded: chain O residue 100 SER Chi-restraints excluded: chain O residue 214 THR Chi-restraints excluded: chain O residue 240 VAL Chi-restraints excluded: chain O residue 293 GLU Chi-restraints excluded: chain P residue 74 VAL Chi-restraints excluded: chain P residue 114 THR Chi-restraints excluded: chain P residue 183 ASP Chi-restraints excluded: chain P residue 209 HIS Chi-restraints excluded: chain P residue 271 VAL Chi-restraints excluded: chain P residue 273 GLN Chi-restraints excluded: chain P residue 276 THR Chi-restraints excluded: chain P residue 287 SER Chi-restraints excluded: chain P residue 290 THR Chi-restraints excluded: chain P residue 291 ILE Chi-restraints excluded: chain Q residue 74 VAL Chi-restraints excluded: chain Q residue 141 GLN Chi-restraints excluded: chain Q residue 149 LEU Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 196 THR Chi-restraints excluded: chain Q residue 210 ASP Chi-restraints excluded: chain Q residue 223 LEU Chi-restraints excluded: chain Q residue 291 ILE Chi-restraints excluded: chain Q residue 295 VAL Chi-restraints excluded: chain R residue 23 ASP Chi-restraints excluded: chain R residue 196 THR Chi-restraints excluded: chain R residue 211 ASN Chi-restraints excluded: chain R residue 282 THR Chi-restraints excluded: chain R residue 292 SER Chi-restraints excluded: chain S residue 79 ASN Chi-restraints excluded: chain S residue 83 ASN Chi-restraints excluded: chain S residue 112 SER Chi-restraints excluded: chain S residue 114 THR Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 141 GLN Chi-restraints excluded: chain S residue 190 LEU Chi-restraints excluded: chain S residue 282 THR Chi-restraints excluded: chain S residue 287 SER Chi-restraints excluded: chain T residue 133 VAL Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 185 VAL Chi-restraints excluded: chain T residue 210 ASP Chi-restraints excluded: chain T residue 245 LEU Chi-restraints excluded: chain U residue 41 VAL Chi-restraints excluded: chain U residue 74 VAL Chi-restraints excluded: chain U residue 132 THR Chi-restraints excluded: chain U residue 216 THR Chi-restraints excluded: chain U residue 245 LEU Chi-restraints excluded: chain U residue 270 HIS Chi-restraints excluded: chain U residue 304 VAL Chi-restraints excluded: chain V residue 114 THR Chi-restraints excluded: chain V residue 152 VAL Chi-restraints excluded: chain V residue 186 SER Chi-restraints excluded: chain V residue 240 VAL Chi-restraints excluded: chain V residue 260 MET Chi-restraints excluded: chain V residue 303 SER Chi-restraints excluded: chain W residue 27 ILE Chi-restraints excluded: chain W residue 41 VAL Chi-restraints excluded: chain W residue 69 THR Chi-restraints excluded: chain W residue 102 VAL Chi-restraints excluded: chain W residue 194 THR Chi-restraints excluded: chain W residue 214 THR Chi-restraints excluded: chain W residue 223 LEU Chi-restraints excluded: chain W residue 224 VAL Chi-restraints excluded: chain W residue 245 LEU Chi-restraints excluded: chain W residue 282 THR Chi-restraints excluded: chain W residue 296 TYR Chi-restraints excluded: chain X residue 29 ILE Chi-restraints excluded: chain X residue 118 GLU Chi-restraints excluded: chain X residue 212 MET Chi-restraints excluded: chain X residue 285 ILE Chi-restraints excluded: chain Y residue 32 ILE Chi-restraints excluded: chain Y residue 79 ASN Chi-restraints excluded: chain Y residue 100 SER Chi-restraints excluded: chain Y residue 183 ASP Chi-restraints excluded: chain Y residue 245 LEU Chi-restraints excluded: chain Z residue 84 THR Chi-restraints excluded: chain a residue 114 THR Chi-restraints excluded: chain a residue 141 GLN Chi-restraints excluded: chain a residue 154 GLN Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain a residue 260 MET Chi-restraints excluded: chain a residue 285 ILE Chi-restraints excluded: chain b residue 23 ASP Chi-restraints excluded: chain b residue 79 ASN Chi-restraints excluded: chain b residue 83 ASN Chi-restraints excluded: chain b residue 152 VAL Chi-restraints excluded: chain b residue 163 VAL Chi-restraints excluded: chain b residue 183 ASP Chi-restraints excluded: chain b residue 275 GLN Chi-restraints excluded: chain b residue 282 THR Chi-restraints excluded: chain c residue 74 VAL Chi-restraints excluded: chain c residue 79 ASN Chi-restraints excluded: chain c residue 143 TYR Chi-restraints excluded: chain c residue 183 ASP Chi-restraints excluded: chain d residue 23 ASP Chi-restraints excluded: chain d residue 41 VAL Chi-restraints excluded: chain d residue 114 THR Chi-restraints excluded: chain d residue 142 VAL Chi-restraints excluded: chain d residue 163 VAL Chi-restraints excluded: chain d residue 245 LEU Chi-restraints excluded: chain d residue 282 THR Chi-restraints excluded: chain d residue 291 ILE Chi-restraints excluded: chain e residue 70 LEU Chi-restraints excluded: chain e residue 79 ASN Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain e residue 214 THR Chi-restraints excluded: chain e residue 245 LEU Chi-restraints excluded: chain e residue 282 THR Chi-restraints excluded: chain e residue 289 LEU Chi-restraints excluded: chain f residue 102 VAL Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain f residue 277 ILE Chi-restraints excluded: chain f residue 303 SER Chi-restraints excluded: chain f residue 305 ILE Chi-restraints excluded: chain g residue 63 THR Chi-restraints excluded: chain g residue 100 SER Chi-restraints excluded: chain g residue 141 GLN Chi-restraints excluded: chain g residue 183 ASP Chi-restraints excluded: chain h residue 32 ILE Chi-restraints excluded: chain h residue 140 ASN Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 230 VAL Chi-restraints excluded: chain h residue 282 THR Chi-restraints excluded: chain h residue 291 ILE Chi-restraints excluded: chain h residue 295 VAL Chi-restraints excluded: chain h residue 304 VAL Chi-restraints excluded: chain i residue 74 VAL Chi-restraints excluded: chain i residue 142 VAL Chi-restraints excluded: chain i residue 163 VAL Chi-restraints excluded: chain i residue 196 THR Chi-restraints excluded: chain i residue 214 THR Chi-restraints excluded: chain i residue 271 VAL Chi-restraints excluded: chain i residue 282 THR Chi-restraints excluded: chain i residue 291 ILE Chi-restraints excluded: chain j residue 23 ASP Chi-restraints excluded: chain j residue 83 ASN Chi-restraints excluded: chain j residue 163 VAL Chi-restraints excluded: chain j residue 183 ASP Chi-restraints excluded: chain j residue 185 VAL Chi-restraints excluded: chain j residue 282 THR Chi-restraints excluded: chain j residue 291 ILE Chi-restraints excluded: chain k residue 50 THR Chi-restraints excluded: chain k residue 102 VAL Chi-restraints excluded: chain k residue 152 VAL Chi-restraints excluded: chain k residue 278 THR Chi-restraints excluded: chain k residue 282 THR Chi-restraints excluded: chain k residue 287 SER Chi-restraints excluded: chain k residue 295 VAL Chi-restraints excluded: chain k residue 304 VAL Chi-restraints excluded: chain l residue 217 LEU Chi-restraints excluded: chain l residue 240 VAL Chi-restraints excluded: chain m residue 23 ASP Chi-restraints excluded: chain m residue 83 ASN Chi-restraints excluded: chain m residue 96 SER Chi-restraints excluded: chain m residue 114 THR Chi-restraints excluded: chain m residue 133 VAL Chi-restraints excluded: chain m residue 183 ASP Chi-restraints excluded: chain m residue 196 THR Chi-restraints excluded: chain m residue 245 LEU Chi-restraints excluded: chain m residue 257 ILE Chi-restraints excluded: chain m residue 303 SER Chi-restraints excluded: chain n residue 23 ASP Chi-restraints excluded: chain n residue 287 SER Chi-restraints excluded: chain o residue 23 ASP Chi-restraints excluded: chain o residue 70 LEU Chi-restraints excluded: chain o residue 79 ASN Chi-restraints excluded: chain o residue 202 GLN Chi-restraints excluded: chain o residue 233 THR Chi-restraints excluded: chain o residue 289 LEU Chi-restraints excluded: chain p residue 152 VAL Chi-restraints excluded: chain q residue 23 ASP Chi-restraints excluded: chain q residue 32 ILE Chi-restraints excluded: chain q residue 41 VAL Chi-restraints excluded: chain q residue 74 VAL Chi-restraints excluded: chain q residue 133 VAL Chi-restraints excluded: chain q residue 163 VAL Chi-restraints excluded: chain q residue 183 ASP Chi-restraints excluded: chain q residue 185 VAL Chi-restraints excluded: chain q residue 245 LEU Chi-restraints excluded: chain q residue 282 THR Chi-restraints excluded: chain q residue 295 VAL Chi-restraints excluded: chain q residue 296 TYR Chi-restraints excluded: chain r residue 74 VAL Chi-restraints excluded: chain r residue 114 THR Chi-restraints excluded: chain r residue 133 VAL Chi-restraints excluded: chain r residue 142 VAL Chi-restraints excluded: chain r residue 156 THR Chi-restraints excluded: chain r residue 163 VAL Chi-restraints excluded: chain r residue 185 VAL Chi-restraints excluded: chain r residue 243 ASP Chi-restraints excluded: chain r residue 303 SER Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 56 THR Chi-restraints excluded: chain s residue 74 VAL Chi-restraints excluded: chain s residue 116 SER Chi-restraints excluded: chain s residue 138 LEU Chi-restraints excluded: chain s residue 141 GLN Chi-restraints excluded: chain s residue 183 ASP Chi-restraints excluded: chain s residue 185 VAL Chi-restraints excluded: chain s residue 282 THR Chi-restraints excluded: chain s residue 291 ILE Chi-restraints excluded: chain t residue 74 VAL Chi-restraints excluded: chain t residue 152 VAL Chi-restraints excluded: chain t residue 163 VAL Chi-restraints excluded: chain t residue 183 ASP Chi-restraints excluded: chain t residue 245 LEU Chi-restraints excluded: chain u residue 36 SER Chi-restraints excluded: chain u residue 74 VAL Chi-restraints excluded: chain u residue 79 ASN Chi-restraints excluded: chain u residue 163 VAL Chi-restraints excluded: chain u residue 245 LEU Chi-restraints excluded: chain u residue 305 ILE Chi-restraints excluded: chain v residue 19 LEU Chi-restraints excluded: chain v residue 74 VAL Chi-restraints excluded: chain v residue 79 ASN Chi-restraints excluded: chain v residue 92 THR Chi-restraints excluded: chain v residue 183 ASP Chi-restraints excluded: chain v residue 250 ILE Chi-restraints excluded: chain v residue 267 LEU Chi-restraints excluded: chain v residue 282 THR Chi-restraints excluded: chain v residue 287 SER Chi-restraints excluded: chain w residue 23 ASP Chi-restraints excluded: chain w residue 153 ASN Chi-restraints excluded: chain w residue 163 VAL Chi-restraints excluded: chain w residue 243 ASP Chi-restraints excluded: chain x residue 57 ILE Chi-restraints excluded: chain x residue 69 THR Chi-restraints excluded: chain x residue 152 VAL Chi-restraints excluded: chain x residue 183 ASP Chi-restraints excluded: chain y residue 78 VAL Chi-restraints excluded: chain y residue 163 VAL Chi-restraints excluded: chain y residue 230 VAL Chi-restraints excluded: chain y residue 261 ILE Chi-restraints excluded: chain z residue 37 VAL Chi-restraints excluded: chain z residue 230 VAL Chi-restraints excluded: chain z residue 282 THR Chi-restraints excluded: chain z residue 287 SER Chi-restraints excluded: chain z residue 290 THR Chi-restraints excluded: chain z residue 297 GLN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1352 optimal weight: 0.0040 chunk 921 optimal weight: 0.9980 chunk 23 optimal weight: 0.3980 chunk 1209 optimal weight: 5.9990 chunk 670 optimal weight: 6.9990 chunk 1385 optimal weight: 1.9990 chunk 1122 optimal weight: 0.9990 chunk 1 optimal weight: 1.9990 chunk 829 optimal weight: 2.9990 chunk 1457 optimal weight: 0.9990 chunk 409 optimal weight: 0.9980 overall best weight: 0.6794 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 140 ASN A 141 GLN B 202 GLN C 79 ASN D 83 ASN ** E 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 155 GLN E 270 HIS G 167 ASN H 51 GLN ** H 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 145 ASN ** I 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 141 GLN ** K 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 147 GLN ** P 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 145 ASN U 275 GLN Z 153 ASN ** a 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 232 GLN f 51 GLN ** f 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 232 GLN ** q 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 145 ASN s 273 GLN t 124 ASN v 153 ASN ** v 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 297 GLN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8235 moved from start: 0.2312 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 134340 Z= 0.176 Angle : 0.561 12.671 184800 Z= 0.287 Chirality : 0.046 0.187 22500 Planarity : 0.004 0.071 23040 Dihedral : 4.202 33.211 18663 Min Nonbonded Distance : 2.038 Molprobity Statistics. All-atom Clashscore : 10.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.27 % Favored : 94.73 % Rotamer: Outliers : 3.85 % Allowed : 18.59 % Favored : 77.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.70 (0.06), residues: 17100 helix: 1.83 (0.08), residues: 4818 sheet: -0.24 (0.07), residues: 5118 loop : -2.33 (0.07), residues: 7164 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP 0 88 HIS 0.005 0.001 HIS Y 270 PHE 0.043 0.002 PHE g 48 TYR 0.036 0.001 TYR 0 87 ARG 0.006 0.001 ARG M 85 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34200 Ramachandran restraints generated. 17100 Oldfield, 0 Emsley, 17100 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34200 Ramachandran restraints generated. 17100 Oldfield, 0 Emsley, 17100 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2657 residues out of total 14640 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 563 poor density : 2094 time to evaluate : 10.517 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: 0 52 LYS cc_start: 0.9216 (tppp) cc_final: 0.8731 (tppp) REVERT: 0 88 TRP cc_start: 0.8205 (p-90) cc_final: 0.7911 (p-90) REVERT: 0 127 GLU cc_start: 0.8246 (mm-30) cc_final: 0.7910 (mm-30) REVERT: 0 153 ASN cc_start: 0.7439 (t0) cc_final: 0.7158 (t0) REVERT: 0 204 TYR cc_start: 0.8408 (m-80) cc_final: 0.8080 (m-10) REVERT: 0 210 ASP cc_start: 0.6839 (p0) cc_final: 0.6146 (p0) REVERT: 0 293 GLU cc_start: 0.8596 (mp0) cc_final: 0.8358 (mp0) REVERT: 1 274 TYR cc_start: 0.8840 (m-80) cc_final: 0.8365 (m-80) REVERT: 2 145 ASN cc_start: 0.7299 (OUTLIER) cc_final: 0.7049 (m-40) REVERT: 2 153 ASN cc_start: 0.8257 (t0) cc_final: 0.7811 (t0) REVERT: 2 305 ILE cc_start: 0.8407 (tp) cc_final: 0.8086 (tt) REVERT: 3 52 LYS cc_start: 0.8528 (ttmm) cc_final: 0.8156 (ttmm) REVERT: 3 59 LYS cc_start: 0.8959 (mmtm) cc_final: 0.8526 (mmtp) REVERT: 3 137 GLU cc_start: 0.8529 (mp0) cc_final: 0.8069 (mp0) REVERT: 4 150 ASP cc_start: 0.7835 (OUTLIER) cc_final: 0.7598 (p0) REVERT: 4 274 TYR cc_start: 0.8979 (m-80) cc_final: 0.8506 (m-80) REVERT: 5 137 GLU cc_start: 0.8728 (mp0) cc_final: 0.8389 (mp0) REVERT: 5 151 LEU cc_start: 0.8860 (OUTLIER) cc_final: 0.8611 (mt) REVERT: 6 47 LEU cc_start: 0.8576 (mt) cc_final: 0.8333 (tp) REVERT: 6 153 ASN cc_start: 0.7904 (t0) cc_final: 0.7662 (t0) REVERT: 6 155 GLN cc_start: 0.7959 (OUTLIER) cc_final: 0.7749 (pt0) REVERT: 7 204 TYR cc_start: 0.7837 (m-80) cc_final: 0.7454 (m-10) REVERT: A 54 LYS cc_start: 0.8957 (tttt) cc_final: 0.8715 (tttm) REVERT: A 59 LYS cc_start: 0.8620 (tptp) cc_final: 0.8210 (tptm) REVERT: A 122 TYR cc_start: 0.8739 (m-80) cc_final: 0.8354 (m-80) REVERT: A 202 GLN cc_start: 0.8839 (mm-40) cc_final: 0.8317 (mm-40) REVERT: B 76 TYR cc_start: 0.8266 (t80) cc_final: 0.7464 (t80) REVERT: B 145 ASN cc_start: 0.6432 (m110) cc_final: 0.5195 (m-40) REVERT: B 190 LEU cc_start: 0.8941 (OUTLIER) cc_final: 0.8625 (pt) REVERT: B 222 THR cc_start: 0.7882 (m) cc_final: 0.7669 (p) REVERT: B 245 LEU cc_start: 0.8784 (OUTLIER) cc_final: 0.8561 (pp) REVERT: C 54 LYS cc_start: 0.8592 (tttt) cc_final: 0.8371 (tttm) REVERT: C 122 TYR cc_start: 0.8539 (m-80) cc_final: 0.8153 (m-80) REVERT: C 181 LYS cc_start: 0.8464 (mmmt) cc_final: 0.8045 (mptt) REVERT: C 212 MET cc_start: 0.7321 (ttt) cc_final: 0.7116 (ptt) REVERT: D 52 LYS cc_start: 0.8895 (mmmm) cc_final: 0.8322 (mtpt) REVERT: D 88 TRP cc_start: 0.8283 (p-90) cc_final: 0.7987 (p-90) REVERT: D 211 ASN cc_start: 0.8784 (t0) cc_final: 0.8388 (t0) REVERT: E 45 MET cc_start: 0.7855 (ttm) cc_final: 0.7559 (ttm) REVERT: E 87 TYR cc_start: 0.6833 (m-80) cc_final: 0.5973 (m-80) REVERT: E 250 ILE cc_start: 0.9530 (mt) cc_final: 0.9283 (mm) REVERT: G 118 GLU cc_start: 0.8171 (mm-30) cc_final: 0.7808 (mm-30) REVERT: H 58 ASN cc_start: 0.8726 (t0) cc_final: 0.8446 (t0) REVERT: I 124 ASN cc_start: 0.8043 (t0) cc_final: 0.7443 (t0) REVERT: I 305 ILE cc_start: 0.7907 (tp) cc_final: 0.7691 (pt) REVERT: J 293 GLU cc_start: 0.7909 (mm-30) cc_final: 0.7706 (mm-30) REVERT: K 96 SER cc_start: 0.8294 (p) cc_final: 0.7870 (t) REVERT: K 155 GLN cc_start: 0.7922 (OUTLIER) cc_final: 0.7516 (mt0) REVERT: K 245 LEU cc_start: 0.8925 (OUTLIER) cc_final: 0.8433 (pp) REVERT: K 296 TYR cc_start: 0.8443 (OUTLIER) cc_final: 0.7889 (t80) REVERT: L 52 LYS cc_start: 0.8671 (tppp) cc_final: 0.8105 (tttp) REVERT: L 137 GLU cc_start: 0.8553 (mp0) cc_final: 0.8117 (mp0) REVERT: M 245 LEU cc_start: 0.9047 (OUTLIER) cc_final: 0.8700 (pp) REVERT: M 260 MET cc_start: 0.8861 (ttt) cc_final: 0.8547 (ttt) REVERT: N 238 TYR cc_start: 0.8668 (p90) cc_final: 0.8232 (p90) REVERT: O 47 LEU cc_start: 0.7486 (OUTLIER) cc_final: 0.7192 (tt) REVERT: O 57 ILE cc_start: 0.8995 (OUTLIER) cc_final: 0.8743 (mp) REVERT: O 291 ILE cc_start: 0.8740 (mp) cc_final: 0.8280 (mp) REVERT: O 293 GLU cc_start: 0.7804 (OUTLIER) cc_final: 0.6175 (mp0) REVERT: P 92 THR cc_start: 0.9125 (p) cc_final: 0.8830 (p) REVERT: P 273 GLN cc_start: 0.8846 (OUTLIER) cc_final: 0.8197 (tp40) REVERT: P 275 GLN cc_start: 0.6165 (mt0) cc_final: 0.5879 (mt0) REVERT: Q 52 LYS cc_start: 0.8707 (tppp) cc_final: 0.8218 (mmtt) REVERT: Q 137 GLU cc_start: 0.8610 (mp0) cc_final: 0.8356 (mp0) REVERT: R 54 LYS cc_start: 0.8368 (tttt) cc_final: 0.8050 (tptt) REVERT: R 62 GLU cc_start: 0.8873 (tp30) cc_final: 0.8369 (tp30) REVERT: R 122 TYR cc_start: 0.7818 (m-10) cc_final: 0.7593 (m-10) REVERT: R 170 TYR cc_start: 0.9014 (m-80) cc_final: 0.8656 (m-10) REVERT: R 206 PHE cc_start: 0.8512 (p90) cc_final: 0.8049 (m-10) REVERT: R 211 ASN cc_start: 0.8086 (OUTLIER) cc_final: 0.7557 (m110) REVERT: R 212 MET cc_start: 0.7593 (mmm) cc_final: 0.7320 (tpt) REVERT: R 226 TYR cc_start: 0.8378 (m-80) cc_final: 0.7980 (m-80) REVERT: R 229 PHE cc_start: 0.7986 (m-80) cc_final: 0.7770 (m-80) REVERT: R 243 ASP cc_start: 0.9070 (t0) cc_final: 0.8775 (t0) REVERT: R 245 LEU cc_start: 0.9146 (mm) cc_final: 0.8710 (pp) REVERT: S 52 LYS cc_start: 0.8638 (tppp) cc_final: 0.8409 (mmtt) REVERT: S 59 LYS cc_start: 0.8526 (mptt) cc_final: 0.8197 (mmtt) REVERT: S 137 GLU cc_start: 0.7615 (mp0) cc_final: 0.7123 (mp0) REVERT: S 212 MET cc_start: 0.8801 (ttp) cc_final: 0.8354 (ttp) REVERT: T 212 MET cc_start: 0.8314 (tmm) cc_final: 0.7987 (tmm) REVERT: T 245 LEU cc_start: 0.9142 (OUTLIER) cc_final: 0.8765 (pp) REVERT: T 263 PHE cc_start: 0.8646 (m-80) cc_final: 0.8410 (m-80) REVERT: U 54 LYS cc_start: 0.8352 (ttpt) cc_final: 0.7492 (tptt) REVERT: U 90 TYR cc_start: 0.7514 (t80) cc_final: 0.7169 (t80) REVERT: U 153 ASN cc_start: 0.7975 (t0) cc_final: 0.7739 (t0) REVERT: U 164 TYR cc_start: 0.8046 (p90) cc_final: 0.7630 (p90) REVERT: U 212 MET cc_start: 0.7352 (tpt) cc_final: 0.6845 (ptt) REVERT: U 227 TYR cc_start: 0.7445 (m-80) cc_final: 0.7103 (m-10) REVERT: V 40 TYR cc_start: 0.8048 (t80) cc_final: 0.7670 (t80) REVERT: V 58 ASN cc_start: 0.8152 (t0) cc_final: 0.7756 (t0) REVERT: V 62 GLU cc_start: 0.6666 (mt-10) cc_final: 0.6373 (mt-10) REVERT: V 153 ASN cc_start: 0.8536 (p0) cc_final: 0.8223 (p0) REVERT: W 62 GLU cc_start: 0.7060 (mt-10) cc_final: 0.6727 (mt-10) REVERT: W 260 MET cc_start: 0.8587 (ttt) cc_final: 0.8262 (ttt) REVERT: X 218 ASN cc_start: 0.5674 (t0) cc_final: 0.5443 (m-40) REVERT: Y 48 PHE cc_start: 0.8981 (t80) cc_final: 0.8744 (t80) REVERT: Y 52 LYS cc_start: 0.9072 (tppp) cc_final: 0.8762 (mmmm) REVERT: Y 79 ASN cc_start: 0.7010 (OUTLIER) cc_final: 0.6646 (p0) REVERT: Y 85 ARG cc_start: 0.7806 (mmm-85) cc_final: 0.7506 (mmt180) REVERT: Y 137 GLU cc_start: 0.8388 (mp0) cc_final: 0.8057 (mp0) REVERT: Z 96 SER cc_start: 0.8510 (p) cc_final: 0.8088 (m) REVERT: Z 204 TYR cc_start: 0.8501 (m-80) cc_final: 0.8298 (m-10) REVERT: Z 305 ILE cc_start: 0.8388 (tp) cc_final: 0.7896 (tt) REVERT: b 52 LYS cc_start: 0.9067 (tppp) cc_final: 0.8800 (ttpt) REVERT: b 209 HIS cc_start: 0.8229 (m-70) cc_final: 0.7156 (t-170) REVERT: c 79 ASN cc_start: 0.8088 (OUTLIER) cc_final: 0.7149 (p0) REVERT: c 181 LYS cc_start: 0.8207 (mptt) cc_final: 0.7971 (mmtm) REVERT: d 61 GLU cc_start: 0.8205 (tm-30) cc_final: 0.7837 (tm-30) REVERT: d 124 ASN cc_start: 0.8410 (t0) cc_final: 0.7906 (t0) REVERT: d 137 GLU cc_start: 0.8446 (mp0) cc_final: 0.8099 (mp0) REVERT: e 137 GLU cc_start: 0.8145 (pm20) cc_final: 0.7799 (pm20) REVERT: e 212 MET cc_start: 0.8370 (ttp) cc_final: 0.7597 (ttp) REVERT: f 54 LYS cc_start: 0.8531 (tppt) cc_final: 0.7998 (tppt) REVERT: f 124 ASN cc_start: 0.8704 (t0) cc_final: 0.8058 (t0) REVERT: f 296 TYR cc_start: 0.8180 (m-80) cc_final: 0.7785 (m-80) REVERT: g 33 ILE cc_start: 0.7121 (mm) cc_final: 0.6871 (mm) REVERT: g 89 ILE cc_start: 0.8817 (mt) cc_final: 0.8607 (mt) REVERT: g 150 ASP cc_start: 0.8318 (t0) cc_final: 0.8030 (t0) REVERT: g 165 TYR cc_start: 0.8431 (m-80) cc_final: 0.8143 (m-80) REVERT: g 212 MET cc_start: 0.7871 (tmm) cc_final: 0.7479 (tmm) REVERT: h 210 ASP cc_start: 0.8226 (m-30) cc_final: 0.7805 (m-30) REVERT: h 212 MET cc_start: 0.8379 (tmm) cc_final: 0.7972 (tmm) REVERT: h 260 MET cc_start: 0.7182 (OUTLIER) cc_final: 0.6966 (ptm) REVERT: i 196 THR cc_start: 0.8985 (OUTLIER) cc_final: 0.8635 (p) REVERT: i 223 LEU cc_start: 0.8546 (mt) cc_final: 0.8035 (pp) REVERT: j 59 LYS cc_start: 0.8161 (tppt) cc_final: 0.7788 (tppt) REVERT: j 61 GLU cc_start: 0.8474 (tm-30) cc_final: 0.8047 (tm-30) REVERT: j 62 GLU cc_start: 0.7765 (mt-10) cc_final: 0.7483 (mt-10) REVERT: j 124 ASN cc_start: 0.6904 (t0) cc_final: 0.6664 (t0) REVERT: j 167 ASN cc_start: 0.8538 (p0) cc_final: 0.8250 (p0) REVERT: j 212 MET cc_start: 0.7842 (ttp) cc_final: 0.7494 (ttp) REVERT: k 52 LYS cc_start: 0.9069 (ttmm) cc_final: 0.8753 (mtmt) REVERT: k 61 GLU cc_start: 0.8762 (tm-30) cc_final: 0.8213 (tm-30) REVERT: k 83 ASN cc_start: 0.8513 (p0) cc_final: 0.8111 (p0) REVERT: k 118 GLU cc_start: 0.8591 (tt0) cc_final: 0.8288 (tt0) REVERT: k 137 GLU cc_start: 0.8188 (mp0) cc_final: 0.7726 (mp0) REVERT: k 164 TYR cc_start: 0.8405 (p90) cc_final: 0.8174 (p90) REVERT: k 270 HIS cc_start: 0.7921 (m90) cc_final: 0.7669 (m170) REVERT: l 103 GLU cc_start: 0.7635 (tt0) cc_final: 0.7339 (tt0) REVERT: l 137 GLU cc_start: 0.8309 (mp0) cc_final: 0.8107 (mp0) REVERT: l 212 MET cc_start: 0.8555 (tmm) cc_final: 0.8294 (tpt) REVERT: m 52 LYS cc_start: 0.9088 (tttt) cc_final: 0.8620 (tttt) REVERT: m 181 LYS cc_start: 0.8504 (mtpp) cc_final: 0.8163 (mtmm) REVERT: m 267 LEU cc_start: 0.9135 (tp) cc_final: 0.8880 (tp) REVERT: n 137 GLU cc_start: 0.7839 (tp30) cc_final: 0.7514 (tp30) REVERT: n 210 ASP cc_start: 0.8255 (m-30) cc_final: 0.7880 (m-30) REVERT: n 212 MET cc_start: 0.8515 (tmm) cc_final: 0.8117 (tmm) REVERT: o 59 LYS cc_start: 0.9034 (mmmm) cc_final: 0.8660 (mmmm) REVERT: o 297 GLN cc_start: 0.8577 (pp30) cc_final: 0.7854 (pp30) REVERT: o 299 GLU cc_start: 0.8430 (pm20) cc_final: 0.8150 (pm20) REVERT: p 47 LEU cc_start: 0.8432 (OUTLIER) cc_final: 0.8145 (tt) REVERT: q 52 LYS cc_start: 0.9119 (tppt) cc_final: 0.8912 (mmtp) REVERT: q 153 ASN cc_start: 0.8124 (t0) cc_final: 0.7901 (t0) REVERT: r 181 LYS cc_start: 0.8538 (mmtm) cc_final: 0.8141 (mmtm) REVERT: r 224 VAL cc_start: 0.9113 (t) cc_final: 0.8893 (p) REVERT: r 270 HIS cc_start: 0.8144 (m90) cc_final: 0.7841 (m90) REVERT: s 52 LYS cc_start: 0.9182 (tppp) cc_final: 0.8737 (mmtt) REVERT: s 212 MET cc_start: 0.8511 (ttp) cc_final: 0.8264 (ttm) REVERT: u 52 LYS cc_start: 0.8428 (tttt) cc_final: 0.7565 (tppt) REVERT: u 54 LYS cc_start: 0.8803 (tttt) cc_final: 0.8576 (tttm) REVERT: u 124 ASN cc_start: 0.8767 (t0) cc_final: 0.8528 (t0) REVERT: u 245 LEU cc_start: 0.9059 (OUTLIER) cc_final: 0.8847 (pp) REVERT: u 260 MET cc_start: 0.8920 (ttt) cc_final: 0.8674 (ttt) REVERT: u 305 ILE cc_start: 0.7353 (OUTLIER) cc_final: 0.6512 (tt) REVERT: v 52 LYS cc_start: 0.9073 (tppp) cc_final: 0.8861 (tptm) REVERT: w 120 ILE cc_start: 0.7327 (tt) cc_final: 0.6766 (mt) REVERT: x 40 TYR cc_start: 0.6818 (p90) cc_final: 0.6589 (p90) REVERT: x 137 GLU cc_start: 0.8912 (mp0) cc_final: 0.8532 (mp0) REVERT: x 181 LYS cc_start: 0.8364 (mmtt) cc_final: 0.8089 (mmtp) REVERT: x 260 MET cc_start: 0.8634 (ttm) cc_final: 0.8373 (ttm) REVERT: y 68 LEU cc_start: 0.8378 (tp) cc_final: 0.8117 (tp) REVERT: y 88 TRP cc_start: 0.8500 (p-90) cc_final: 0.7468 (p90) REVERT: y 226 TYR cc_start: 0.9242 (m-80) cc_final: 0.8712 (m-80) REVERT: y 294 TYR cc_start: 0.8107 (t80) cc_final: 0.7698 (t80) REVERT: z 61 GLU cc_start: 0.8273 (tm-30) cc_final: 0.7852 (tm-30) REVERT: z 62 GLU cc_start: 0.6893 (mt-10) cc_final: 0.6629 (mm-30) REVERT: z 137 GLU cc_start: 0.7441 (mp0) cc_final: 0.7155 (mp0) REVERT: z 293 GLU cc_start: 0.7557 (mm-30) cc_final: 0.7075 (mm-30) outliers start: 563 outliers final: 448 residues processed: 2483 average time/residue: 1.0613 time to fit residues: 4697.7281 Evaluate side-chains 2434 residues out of total 14640 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 471 poor density : 1963 time to evaluate : 10.419 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 121 SER Chi-restraints excluded: chain 0 residue 230 VAL Chi-restraints excluded: chain 0 residue 282 THR Chi-restraints excluded: chain 0 residue 291 ILE Chi-restraints excluded: chain 0 residue 295 VAL Chi-restraints excluded: chain 1 residue 19 LEU Chi-restraints excluded: chain 1 residue 45 MET Chi-restraints excluded: chain 1 residue 83 ASN Chi-restraints excluded: chain 1 residue 114 THR Chi-restraints excluded: chain 1 residue 163 VAL Chi-restraints excluded: chain 1 residue 167 ASN Chi-restraints excluded: chain 1 residue 214 THR Chi-restraints excluded: chain 1 residue 223 LEU Chi-restraints excluded: chain 1 residue 271 VAL Chi-restraints excluded: chain 1 residue 282 THR Chi-restraints excluded: chain 2 residue 74 VAL Chi-restraints excluded: chain 2 residue 79 ASN Chi-restraints excluded: chain 2 residue 145 ASN Chi-restraints excluded: chain 2 residue 156 THR Chi-restraints excluded: chain 2 residue 163 VAL Chi-restraints excluded: chain 2 residue 183 ASP Chi-restraints excluded: chain 2 residue 185 VAL Chi-restraints excluded: chain 2 residue 190 LEU Chi-restraints excluded: chain 2 residue 282 THR Chi-restraints excluded: chain 2 residue 289 LEU Chi-restraints excluded: chain 2 residue 290 THR Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 74 VAL Chi-restraints excluded: chain 3 residue 84 THR Chi-restraints excluded: chain 3 residue 116 SER Chi-restraints excluded: chain 3 residue 163 VAL Chi-restraints excluded: chain 3 residue 222 THR Chi-restraints excluded: chain 4 residue 23 ASP Chi-restraints excluded: chain 4 residue 74 VAL Chi-restraints excluded: chain 4 residue 79 ASN Chi-restraints excluded: chain 4 residue 92 THR Chi-restraints excluded: chain 4 residue 114 THR Chi-restraints excluded: chain 4 residue 142 VAL Chi-restraints excluded: chain 4 residue 150 ASP Chi-restraints excluded: chain 4 residue 183 ASP Chi-restraints excluded: chain 4 residue 245 LEU Chi-restraints excluded: chain 4 residue 285 ILE Chi-restraints excluded: chain 5 residue 23 ASP Chi-restraints excluded: chain 5 residue 34 THR Chi-restraints excluded: chain 5 residue 41 VAL Chi-restraints excluded: chain 5 residue 74 VAL Chi-restraints excluded: chain 5 residue 102 VAL Chi-restraints excluded: chain 5 residue 114 THR Chi-restraints excluded: chain 5 residue 120 ILE Chi-restraints excluded: chain 5 residue 151 LEU Chi-restraints excluded: chain 5 residue 152 VAL Chi-restraints excluded: chain 5 residue 163 VAL Chi-restraints excluded: chain 5 residue 186 SER Chi-restraints excluded: chain 5 residue 245 LEU Chi-restraints excluded: chain 5 residue 246 ILE Chi-restraints excluded: chain 5 residue 255 SER Chi-restraints excluded: chain 5 residue 282 THR Chi-restraints excluded: chain 5 residue 287 SER Chi-restraints excluded: chain 6 residue 23 ASP Chi-restraints excluded: chain 6 residue 41 VAL Chi-restraints excluded: chain 6 residue 50 THR Chi-restraints excluded: chain 6 residue 57 ILE Chi-restraints excluded: chain 6 residue 114 THR Chi-restraints excluded: chain 6 residue 155 GLN Chi-restraints excluded: chain 6 residue 156 THR Chi-restraints excluded: chain 6 residue 185 VAL Chi-restraints excluded: chain 6 residue 282 THR Chi-restraints excluded: chain 7 residue 74 VAL Chi-restraints excluded: chain 7 residue 186 SER Chi-restraints excluded: chain 7 residue 214 THR Chi-restraints excluded: chain 7 residue 240 VAL Chi-restraints excluded: chain A residue 74 VAL Chi-restraints excluded: chain A residue 132 THR Chi-restraints excluded: chain A residue 141 GLN Chi-restraints excluded: chain A residue 192 ILE Chi-restraints excluded: chain A residue 210 ASP Chi-restraints excluded: chain A residue 232 GLN Chi-restraints excluded: chain A residue 245 LEU Chi-restraints excluded: chain A residue 266 ASP Chi-restraints excluded: chain A residue 271 VAL Chi-restraints excluded: chain A residue 276 THR Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 193 THR Chi-restraints excluded: chain B residue 214 THR Chi-restraints excluded: chain B residue 245 LEU Chi-restraints excluded: chain B residue 271 VAL Chi-restraints excluded: chain B residue 282 THR Chi-restraints excluded: chain C residue 61 GLU Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 142 VAL Chi-restraints excluded: chain C residue 152 VAL Chi-restraints excluded: chain C residue 163 VAL Chi-restraints excluded: chain C residue 271 VAL Chi-restraints excluded: chain D residue 74 VAL Chi-restraints excluded: chain D residue 78 VAL Chi-restraints excluded: chain D residue 109 THR Chi-restraints excluded: chain D residue 114 THR Chi-restraints excluded: chain D residue 152 VAL Chi-restraints excluded: chain D residue 209 HIS Chi-restraints excluded: chain D residue 270 HIS Chi-restraints excluded: chain D residue 277 ILE Chi-restraints excluded: chain E residue 59 LYS Chi-restraints excluded: chain E residue 73 SER Chi-restraints excluded: chain E residue 114 THR Chi-restraints excluded: chain E residue 214 THR Chi-restraints excluded: chain E residue 290 THR Chi-restraints excluded: chain E residue 295 VAL Chi-restraints excluded: chain E residue 296 TYR Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 79 ASN Chi-restraints excluded: chain F residue 114 THR Chi-restraints excluded: chain F residue 116 SER Chi-restraints excluded: chain F residue 130 LEU Chi-restraints excluded: chain F residue 185 VAL Chi-restraints excluded: chain F residue 193 THR Chi-restraints excluded: chain F residue 230 VAL Chi-restraints excluded: chain F residue 277 ILE Chi-restraints excluded: chain F residue 287 SER Chi-restraints excluded: chain F residue 302 VAL Chi-restraints excluded: chain G residue 74 VAL Chi-restraints excluded: chain G residue 114 THR Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 183 ASP Chi-restraints excluded: chain G residue 290 THR Chi-restraints excluded: chain G residue 295 VAL Chi-restraints excluded: chain H residue 52 LYS Chi-restraints excluded: chain H residue 138 LEU Chi-restraints excluded: chain H residue 163 VAL Chi-restraints excluded: chain H residue 194 THR Chi-restraints excluded: chain H residue 282 THR Chi-restraints excluded: chain I residue 112 SER Chi-restraints excluded: chain I residue 114 THR Chi-restraints excluded: chain I residue 152 VAL Chi-restraints excluded: chain I residue 163 VAL Chi-restraints excluded: chain I residue 196 THR Chi-restraints excluded: chain I residue 209 HIS Chi-restraints excluded: chain I residue 290 THR Chi-restraints excluded: chain I residue 295 VAL Chi-restraints excluded: chain I residue 302 VAL Chi-restraints excluded: chain J residue 41 VAL Chi-restraints excluded: chain J residue 59 LYS Chi-restraints excluded: chain J residue 74 VAL Chi-restraints excluded: chain J residue 114 THR Chi-restraints excluded: chain J residue 145 ASN Chi-restraints excluded: chain J residue 163 VAL Chi-restraints excluded: chain J residue 282 THR Chi-restraints excluded: chain K residue 23 ASP Chi-restraints excluded: chain K residue 36 SER Chi-restraints excluded: chain K residue 37 VAL Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain K residue 74 VAL Chi-restraints excluded: chain K residue 114 THR Chi-restraints excluded: chain K residue 155 GLN Chi-restraints excluded: chain K residue 183 ASP Chi-restraints excluded: chain K residue 245 LEU Chi-restraints excluded: chain K residue 282 THR Chi-restraints excluded: chain K residue 296 TYR Chi-restraints excluded: chain L residue 23 ASP Chi-restraints excluded: chain L residue 41 VAL Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain L residue 138 LEU Chi-restraints excluded: chain L residue 141 GLN Chi-restraints excluded: chain L residue 142 VAL Chi-restraints excluded: chain L residue 163 VAL Chi-restraints excluded: chain L residue 212 MET Chi-restraints excluded: chain L residue 222 THR Chi-restraints excluded: chain M residue 45 MET Chi-restraints excluded: chain M residue 79 ASN Chi-restraints excluded: chain M residue 102 VAL Chi-restraints excluded: chain M residue 120 ILE Chi-restraints excluded: chain M residue 183 ASP Chi-restraints excluded: chain M residue 245 LEU Chi-restraints excluded: chain M residue 287 SER Chi-restraints excluded: chain N residue 19 LEU Chi-restraints excluded: chain N residue 23 ASP Chi-restraints excluded: chain N residue 78 VAL Chi-restraints excluded: chain N residue 138 LEU Chi-restraints excluded: chain N residue 156 THR Chi-restraints excluded: chain N residue 157 ASN Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 183 ASP Chi-restraints excluded: chain N residue 196 THR Chi-restraints excluded: chain N residue 282 THR Chi-restraints excluded: chain N residue 284 ASN Chi-restraints excluded: chain O residue 47 LEU Chi-restraints excluded: chain O residue 57 ILE Chi-restraints excluded: chain O residue 92 THR Chi-restraints excluded: chain O residue 100 SER Chi-restraints excluded: chain O residue 214 THR Chi-restraints excluded: chain O residue 240 VAL Chi-restraints excluded: chain O residue 293 GLU Chi-restraints excluded: chain P residue 74 VAL Chi-restraints excluded: chain P residue 79 ASN Chi-restraints excluded: chain P residue 114 THR Chi-restraints excluded: chain P residue 183 ASP Chi-restraints excluded: chain P residue 209 HIS Chi-restraints excluded: chain P residue 210 ASP Chi-restraints excluded: chain P residue 271 VAL Chi-restraints excluded: chain P residue 273 GLN Chi-restraints excluded: chain P residue 276 THR Chi-restraints excluded: chain P residue 287 SER Chi-restraints excluded: chain P residue 290 THR Chi-restraints excluded: chain P residue 291 ILE Chi-restraints excluded: chain Q residue 74 VAL Chi-restraints excluded: chain Q residue 99 VAL Chi-restraints excluded: chain Q residue 114 THR Chi-restraints excluded: chain Q residue 141 GLN Chi-restraints excluded: chain Q residue 145 ASN Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 196 THR Chi-restraints excluded: chain Q residue 223 LEU Chi-restraints excluded: chain Q residue 291 ILE Chi-restraints excluded: chain Q residue 295 VAL Chi-restraints excluded: chain Q residue 304 VAL Chi-restraints excluded: chain R residue 23 ASP Chi-restraints excluded: chain R residue 185 VAL Chi-restraints excluded: chain R residue 196 THR Chi-restraints excluded: chain R residue 211 ASN Chi-restraints excluded: chain R residue 282 THR Chi-restraints excluded: chain S residue 79 ASN Chi-restraints excluded: chain S residue 83 ASN Chi-restraints excluded: chain S residue 112 SER Chi-restraints excluded: chain S residue 114 THR Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 138 LEU Chi-restraints excluded: chain S residue 141 GLN Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 190 LEU Chi-restraints excluded: chain S residue 282 THR Chi-restraints excluded: chain S residue 287 SER Chi-restraints excluded: chain T residue 19 LEU Chi-restraints excluded: chain T residue 133 VAL Chi-restraints excluded: chain T residue 152 VAL Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 185 VAL Chi-restraints excluded: chain T residue 210 ASP Chi-restraints excluded: chain T residue 245 LEU Chi-restraints excluded: chain U residue 41 VAL Chi-restraints excluded: chain U residue 74 VAL Chi-restraints excluded: chain U residue 216 THR Chi-restraints excluded: chain U residue 245 LEU Chi-restraints excluded: chain U residue 270 HIS Chi-restraints excluded: chain U residue 282 THR Chi-restraints excluded: chain U residue 304 VAL Chi-restraints excluded: chain V residue 41 VAL Chi-restraints excluded: chain V residue 73 SER Chi-restraints excluded: chain V residue 114 THR Chi-restraints excluded: chain V residue 152 VAL Chi-restraints excluded: chain V residue 161 THR Chi-restraints excluded: chain V residue 240 VAL Chi-restraints excluded: chain V residue 260 MET Chi-restraints excluded: chain V residue 282 THR Chi-restraints excluded: chain V residue 303 SER Chi-restraints excluded: chain W residue 27 ILE Chi-restraints excluded: chain W residue 41 VAL Chi-restraints excluded: chain W residue 55 SER Chi-restraints excluded: chain W residue 69 THR Chi-restraints excluded: chain W residue 102 VAL Chi-restraints excluded: chain W residue 194 THR Chi-restraints excluded: chain W residue 214 THR Chi-restraints excluded: chain W residue 223 LEU Chi-restraints excluded: chain W residue 224 VAL Chi-restraints excluded: chain W residue 245 LEU Chi-restraints excluded: chain W residue 282 THR Chi-restraints excluded: chain W residue 296 TYR Chi-restraints excluded: chain X residue 29 ILE Chi-restraints excluded: chain X residue 118 GLU Chi-restraints excluded: chain X residue 156 THR Chi-restraints excluded: chain X residue 212 MET Chi-restraints excluded: chain X residue 214 THR Chi-restraints excluded: chain X residue 285 ILE Chi-restraints excluded: chain Y residue 32 ILE Chi-restraints excluded: chain Y residue 79 ASN Chi-restraints excluded: chain Y residue 100 SER Chi-restraints excluded: chain Y residue 138 LEU Chi-restraints excluded: chain Y residue 152 VAL Chi-restraints excluded: chain Y residue 183 ASP Chi-restraints excluded: chain Y residue 245 LEU Chi-restraints excluded: chain Z residue 65 SER Chi-restraints excluded: chain Z residue 74 VAL Chi-restraints excluded: chain Z residue 79 ASN Chi-restraints excluded: chain Z residue 185 VAL Chi-restraints excluded: chain a residue 74 VAL Chi-restraints excluded: chain a residue 114 THR Chi-restraints excluded: chain a residue 141 GLN Chi-restraints excluded: chain a residue 154 GLN Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain a residue 248 SER Chi-restraints excluded: chain a residue 260 MET Chi-restraints excluded: chain b residue 79 ASN Chi-restraints excluded: chain b residue 83 ASN Chi-restraints excluded: chain b residue 109 THR Chi-restraints excluded: chain b residue 152 VAL Chi-restraints excluded: chain b residue 156 THR Chi-restraints excluded: chain b residue 163 VAL Chi-restraints excluded: chain b residue 183 ASP Chi-restraints excluded: chain b residue 219 ILE Chi-restraints excluded: chain b residue 275 GLN Chi-restraints excluded: chain b residue 282 THR Chi-restraints excluded: chain c residue 62 GLU Chi-restraints excluded: chain c residue 74 VAL Chi-restraints excluded: chain c residue 79 ASN Chi-restraints excluded: chain c residue 183 ASP Chi-restraints excluded: chain c residue 214 THR Chi-restraints excluded: chain c residue 297 GLN Chi-restraints excluded: chain d residue 23 ASP Chi-restraints excluded: chain d residue 41 VAL Chi-restraints excluded: chain d residue 114 THR Chi-restraints excluded: chain d residue 142 VAL Chi-restraints excluded: chain d residue 163 VAL Chi-restraints excluded: chain d residue 245 LEU Chi-restraints excluded: chain d residue 260 MET Chi-restraints excluded: chain d residue 282 THR Chi-restraints excluded: chain d residue 291 ILE Chi-restraints excluded: chain e residue 57 ILE Chi-restraints excluded: chain e residue 70 LEU Chi-restraints excluded: chain e residue 79 ASN Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain e residue 214 THR Chi-restraints excluded: chain e residue 245 LEU Chi-restraints excluded: chain e residue 282 THR Chi-restraints excluded: chain f residue 27 ILE Chi-restraints excluded: chain f residue 74 VAL Chi-restraints excluded: chain f residue 102 VAL Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain f residue 277 ILE Chi-restraints excluded: chain f residue 303 SER Chi-restraints excluded: chain f residue 305 ILE Chi-restraints excluded: chain g residue 63 THR Chi-restraints excluded: chain g residue 183 ASP Chi-restraints excluded: chain g residue 285 ILE Chi-restraints excluded: chain h residue 32 ILE Chi-restraints excluded: chain h residue 140 ASN Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 230 VAL Chi-restraints excluded: chain h residue 233 THR Chi-restraints excluded: chain h residue 260 MET Chi-restraints excluded: chain h residue 282 THR Chi-restraints excluded: chain h residue 291 ILE Chi-restraints excluded: chain h residue 295 VAL Chi-restraints excluded: chain h residue 304 VAL Chi-restraints excluded: chain i residue 74 VAL Chi-restraints excluded: chain i residue 142 VAL Chi-restraints excluded: chain i residue 163 VAL Chi-restraints excluded: chain i residue 196 THR Chi-restraints excluded: chain i residue 214 THR Chi-restraints excluded: chain i residue 271 VAL Chi-restraints excluded: chain i residue 282 THR Chi-restraints excluded: chain i residue 291 ILE Chi-restraints excluded: chain i residue 303 SER Chi-restraints excluded: chain j residue 23 ASP Chi-restraints excluded: chain j residue 83 ASN Chi-restraints excluded: chain j residue 127 GLU Chi-restraints excluded: chain j residue 163 VAL Chi-restraints excluded: chain j residue 183 ASP Chi-restraints excluded: chain j residue 185 VAL Chi-restraints excluded: chain j residue 282 THR Chi-restraints excluded: chain j residue 291 ILE Chi-restraints excluded: chain j residue 295 VAL Chi-restraints excluded: chain k residue 71 SER Chi-restraints excluded: chain k residue 102 VAL Chi-restraints excluded: chain k residue 152 VAL Chi-restraints excluded: chain k residue 278 THR Chi-restraints excluded: chain k residue 282 THR Chi-restraints excluded: chain k residue 287 SER Chi-restraints excluded: chain k residue 304 VAL Chi-restraints excluded: chain l residue 114 THR Chi-restraints excluded: chain l residue 237 THR Chi-restraints excluded: chain l residue 240 VAL Chi-restraints excluded: chain m residue 83 ASN Chi-restraints excluded: chain m residue 96 SER Chi-restraints excluded: chain m residue 114 THR Chi-restraints excluded: chain m residue 133 VAL Chi-restraints excluded: chain m residue 142 VAL Chi-restraints excluded: chain m residue 183 ASP Chi-restraints excluded: chain m residue 196 THR Chi-restraints excluded: chain m residue 245 LEU Chi-restraints excluded: chain m residue 257 ILE Chi-restraints excluded: chain n residue 163 VAL Chi-restraints excluded: chain o residue 23 ASP Chi-restraints excluded: chain o residue 70 LEU Chi-restraints excluded: chain o residue 79 ASN Chi-restraints excluded: chain o residue 202 GLN Chi-restraints excluded: chain o residue 289 LEU Chi-restraints excluded: chain p residue 27 ILE Chi-restraints excluded: chain p residue 32 ILE Chi-restraints excluded: chain p residue 47 LEU Chi-restraints excluded: chain p residue 138 LEU Chi-restraints excluded: chain p residue 152 VAL Chi-restraints excluded: chain q residue 23 ASP Chi-restraints excluded: chain q residue 32 ILE Chi-restraints excluded: chain q residue 41 VAL Chi-restraints excluded: chain q residue 74 VAL Chi-restraints excluded: chain q residue 114 THR Chi-restraints excluded: chain q residue 133 VAL Chi-restraints excluded: chain q residue 163 VAL Chi-restraints excluded: chain q residue 183 ASP Chi-restraints excluded: chain q residue 185 VAL Chi-restraints excluded: chain q residue 245 LEU Chi-restraints excluded: chain q residue 282 THR Chi-restraints excluded: chain q residue 296 TYR Chi-restraints excluded: chain r residue 74 VAL Chi-restraints excluded: chain r residue 114 THR Chi-restraints excluded: chain r residue 133 VAL Chi-restraints excluded: chain r residue 142 VAL Chi-restraints excluded: chain r residue 145 ASN Chi-restraints excluded: chain r residue 156 THR Chi-restraints excluded: chain r residue 163 VAL Chi-restraints excluded: chain r residue 185 VAL Chi-restraints excluded: chain r residue 243 ASP Chi-restraints excluded: chain r residue 245 LEU Chi-restraints excluded: chain r residue 303 SER Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 56 THR Chi-restraints excluded: chain s residue 74 VAL Chi-restraints excluded: chain s residue 116 SER Chi-restraints excluded: chain s residue 138 LEU Chi-restraints excluded: chain s residue 141 GLN Chi-restraints excluded: chain s residue 183 ASP Chi-restraints excluded: chain s residue 185 VAL Chi-restraints excluded: chain s residue 207 LEU Chi-restraints excluded: chain s residue 282 THR Chi-restraints excluded: chain s residue 291 ILE Chi-restraints excluded: chain t residue 74 VAL Chi-restraints excluded: chain t residue 152 VAL Chi-restraints excluded: chain t residue 163 VAL Chi-restraints excluded: chain t residue 183 ASP Chi-restraints excluded: chain t residue 245 LEU Chi-restraints excluded: chain u residue 36 SER Chi-restraints excluded: chain u residue 74 VAL Chi-restraints excluded: chain u residue 79 ASN Chi-restraints excluded: chain u residue 163 VAL Chi-restraints excluded: chain u residue 245 LEU Chi-restraints excluded: chain u residue 305 ILE Chi-restraints excluded: chain v residue 19 LEU Chi-restraints excluded: chain v residue 54 LYS Chi-restraints excluded: chain v residue 74 VAL Chi-restraints excluded: chain v residue 79 ASN Chi-restraints excluded: chain v residue 92 THR Chi-restraints excluded: chain v residue 183 ASP Chi-restraints excluded: chain v residue 212 MET Chi-restraints excluded: chain v residue 250 ILE Chi-restraints excluded: chain v residue 267 LEU Chi-restraints excluded: chain v residue 282 THR Chi-restraints excluded: chain v residue 287 SER Chi-restraints excluded: chain v residue 305 ILE Chi-restraints excluded: chain w residue 23 ASP Chi-restraints excluded: chain w residue 54 LYS Chi-restraints excluded: chain w residue 96 SER Chi-restraints excluded: chain w residue 153 ASN Chi-restraints excluded: chain w residue 163 VAL Chi-restraints excluded: chain w residue 243 ASP Chi-restraints excluded: chain w residue 287 SER Chi-restraints excluded: chain x residue 57 ILE Chi-restraints excluded: chain x residue 69 THR Chi-restraints excluded: chain x residue 152 VAL Chi-restraints excluded: chain x residue 285 ILE Chi-restraints excluded: chain y residue 38 LEU Chi-restraints excluded: chain y residue 78 VAL Chi-restraints excluded: chain y residue 138 LEU Chi-restraints excluded: chain y residue 163 VAL Chi-restraints excluded: chain y residue 167 ASN Chi-restraints excluded: chain y residue 230 VAL Chi-restraints excluded: chain y residue 261 ILE Chi-restraints excluded: chain z residue 37 VAL Chi-restraints excluded: chain z residue 230 VAL Chi-restraints excluded: chain z residue 282 THR Chi-restraints excluded: chain z residue 287 SER Chi-restraints excluded: chain z residue 290 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 546 optimal weight: 0.2980 chunk 1462 optimal weight: 0.8980 chunk 320 optimal weight: 4.9990 chunk 953 optimal weight: 0.5980 chunk 400 optimal weight: 4.9990 chunk 1625 optimal weight: 0.7980 chunk 1349 optimal weight: 5.9990 chunk 752 optimal weight: 4.9990 chunk 135 optimal weight: 4.9990 chunk 537 optimal weight: 4.9990 chunk 853 optimal weight: 4.9990 overall best weight: 1.5182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 145 ASN ** 2 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 145 ASN A 141 GLN ** A 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 273 GLN C 79 ASN ** E 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 155 GLN E 270 HIS ** H 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 145 ASN J 155 GLN K 141 GLN ** K 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 44 ASN N 270 HIS ** P 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 145 ASN R 202 GLN V 44 ASN ** a 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 51 GLN ** g 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 153 ASN ** k 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 79 ASN ** l 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 209 HIS ** q 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 145 ASN r 160 GLN t 124 ASN v 153 ASN v 297 GLN x 140 ASN x 157 ASN ** x 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8284 moved from start: 0.2327 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 134340 Z= 0.291 Angle : 0.606 12.841 184800 Z= 0.313 Chirality : 0.048 0.235 22500 Planarity : 0.004 0.060 23040 Dihedral : 4.438 36.652 18663 Min Nonbonded Distance : 2.012 Molprobity Statistics. All-atom Clashscore : 10.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.23 % Favored : 93.77 % Rotamer: Outliers : 4.43 % Allowed : 19.13 % Favored : 76.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.71 (0.06), residues: 17100 helix: 1.50 (0.07), residues: 5142 sheet: -0.19 (0.07), residues: 5610 loop : -2.44 (0.07), residues: 6348 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP 0 88 HIS 0.005 0.001 HIS x 270 PHE 0.038 0.002 PHE g 48 TYR 0.031 0.001 TYR 6 40 ARG 0.008 0.001 ARG d 85 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34200 Ramachandran restraints generated. 17100 Oldfield, 0 Emsley, 17100 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34200 Ramachandran restraints generated. 17100 Oldfield, 0 Emsley, 17100 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2614 residues out of total 14640 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 649 poor density : 1965 time to evaluate : 10.759 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: 0 52 LYS cc_start: 0.9210 (tppp) cc_final: 0.8728 (tppp) REVERT: 0 88 TRP cc_start: 0.8131 (p-90) cc_final: 0.7865 (p-90) REVERT: 0 127 GLU cc_start: 0.8242 (mm-30) cc_final: 0.7904 (mm-30) REVERT: 0 153 ASN cc_start: 0.7551 (t0) cc_final: 0.7068 (t0) REVERT: 0 204 TYR cc_start: 0.8446 (m-80) cc_final: 0.8161 (m-10) REVERT: 0 210 ASP cc_start: 0.6787 (p0) cc_final: 0.6085 (p0) REVERT: 0 293 GLU cc_start: 0.8587 (mp0) cc_final: 0.8229 (mp0) REVERT: 1 274 TYR cc_start: 0.8902 (m-80) cc_final: 0.8447 (m-80) REVERT: 2 61 GLU cc_start: 0.9080 (tm-30) cc_final: 0.8754 (tm-30) REVERT: 2 153 ASN cc_start: 0.8235 (t0) cc_final: 0.7805 (t0) REVERT: 2 305 ILE cc_start: 0.8580 (tp) cc_final: 0.8235 (tt) REVERT: 3 52 LYS cc_start: 0.8569 (ttmm) cc_final: 0.8363 (ttmm) REVERT: 3 59 LYS cc_start: 0.8948 (mmtm) cc_final: 0.8507 (mmtp) REVERT: 3 137 GLU cc_start: 0.8585 (mp0) cc_final: 0.8113 (mp0) REVERT: 5 137 GLU cc_start: 0.8740 (mp0) cc_final: 0.8436 (mp0) REVERT: 6 47 LEU cc_start: 0.8581 (mt) cc_final: 0.8288 (tp) REVERT: 6 153 ASN cc_start: 0.7939 (t0) cc_final: 0.7632 (t0) REVERT: 7 120 ILE cc_start: 0.8705 (mm) cc_final: 0.7993 (tt) REVERT: A 54 LYS cc_start: 0.8991 (tttt) cc_final: 0.8743 (tttm) REVERT: A 118 GLU cc_start: 0.7652 (mp0) cc_final: 0.7382 (mp0) REVERT: A 122 TYR cc_start: 0.8800 (m-80) cc_final: 0.8342 (m-80) REVERT: A 202 GLN cc_start: 0.8928 (mm-40) cc_final: 0.8358 (mm-40) REVERT: B 76 TYR cc_start: 0.8286 (t80) cc_final: 0.7479 (t80) REVERT: B 145 ASN cc_start: 0.6458 (m110) cc_final: 0.5029 (m110) REVERT: B 190 LEU cc_start: 0.8966 (OUTLIER) cc_final: 0.8656 (pt) REVERT: B 222 THR cc_start: 0.7943 (m) cc_final: 0.7709 (p) REVERT: B 245 LEU cc_start: 0.8799 (OUTLIER) cc_final: 0.8511 (pp) REVERT: C 54 LYS cc_start: 0.8594 (tttt) cc_final: 0.8338 (tttm) REVERT: C 122 TYR cc_start: 0.8585 (m-80) cc_final: 0.8203 (m-80) REVERT: C 181 LYS cc_start: 0.8466 (mmmt) cc_final: 0.8047 (mptt) REVERT: C 212 MET cc_start: 0.7392 (ttt) cc_final: 0.7131 (ptt) REVERT: C 294 TYR cc_start: 0.7631 (t80) cc_final: 0.7341 (t80) REVERT: D 52 LYS cc_start: 0.8910 (mmmm) cc_final: 0.8319 (mtpt) REVERT: D 88 TRP cc_start: 0.8347 (p-90) cc_final: 0.8016 (p-90) REVERT: E 45 MET cc_start: 0.7897 (ttm) cc_final: 0.7599 (ttm) REVERT: E 250 ILE cc_start: 0.9526 (mt) cc_final: 0.9288 (mm) REVERT: F 293 GLU cc_start: 0.8753 (mm-30) cc_final: 0.8468 (mm-30) REVERT: G 118 GLU cc_start: 0.8198 (mm-30) cc_final: 0.7869 (mm-30) REVERT: H 58 ASN cc_start: 0.8721 (t0) cc_final: 0.8416 (t0) REVERT: I 124 ASN cc_start: 0.8235 (t0) cc_final: 0.7768 (t0) REVERT: I 297 GLN cc_start: 0.8316 (tp40) cc_final: 0.8116 (mm110) REVERT: J 202 GLN cc_start: 0.8311 (tm-30) cc_final: 0.8047 (tm-30) REVERT: J 293 GLU cc_start: 0.7973 (mm-30) cc_final: 0.7639 (mm-30) REVERT: K 155 GLN cc_start: 0.8120 (OUTLIER) cc_final: 0.7682 (mt0) REVERT: K 245 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8567 (pp) REVERT: K 296 TYR cc_start: 0.8675 (OUTLIER) cc_final: 0.8052 (t80) REVERT: L 52 LYS cc_start: 0.8698 (tppp) cc_final: 0.8194 (tptt) REVERT: M 40 TYR cc_start: 0.7893 (t80) cc_final: 0.7514 (t80) REVERT: M 245 LEU cc_start: 0.9052 (OUTLIER) cc_final: 0.8703 (pp) REVERT: M 260 MET cc_start: 0.8902 (ttt) cc_final: 0.8617 (ttt) REVERT: N 238 TYR cc_start: 0.8788 (p90) cc_final: 0.8360 (p90) REVERT: O 57 ILE cc_start: 0.8951 (OUTLIER) cc_final: 0.8717 (mp) REVERT: O 293 GLU cc_start: 0.7889 (OUTLIER) cc_final: 0.6478 (mp0) REVERT: P 92 THR cc_start: 0.9132 (p) cc_final: 0.8830 (p) REVERT: P 141 GLN cc_start: 0.8656 (pm20) cc_final: 0.8342 (pm20) REVERT: P 273 GLN cc_start: 0.8890 (OUTLIER) cc_final: 0.8285 (tt0) REVERT: P 275 GLN cc_start: 0.6343 (mt0) cc_final: 0.6078 (mt0) REVERT: Q 52 LYS cc_start: 0.8717 (tppp) cc_final: 0.8250 (mmtt) REVERT: Q 137 GLU cc_start: 0.8659 (mp0) cc_final: 0.8373 (mp0) REVERT: Q 145 ASN cc_start: 0.8240 (OUTLIER) cc_final: 0.7843 (m110) REVERT: Q 274 TYR cc_start: 0.8249 (m-80) cc_final: 0.7860 (m-80) REVERT: R 54 LYS cc_start: 0.8301 (tttt) cc_final: 0.7986 (tptt) REVERT: R 62 GLU cc_start: 0.8918 (tp30) cc_final: 0.8398 (tp30) REVERT: R 170 TYR cc_start: 0.9002 (m-80) cc_final: 0.8504 (m-80) REVERT: R 206 PHE cc_start: 0.8501 (p90) cc_final: 0.8121 (m-10) REVERT: R 211 ASN cc_start: 0.8163 (OUTLIER) cc_final: 0.7687 (m110) REVERT: R 212 MET cc_start: 0.7547 (mmm) cc_final: 0.7338 (tpt) REVERT: R 226 TYR cc_start: 0.8401 (m-80) cc_final: 0.7990 (m-80) REVERT: R 229 PHE cc_start: 0.8026 (m-80) cc_final: 0.7817 (m-80) REVERT: R 243 ASP cc_start: 0.9099 (t0) cc_final: 0.8777 (t0) REVERT: R 245 LEU cc_start: 0.9153 (mm) cc_final: 0.8675 (pp) REVERT: S 52 LYS cc_start: 0.8626 (tppp) cc_final: 0.8342 (mmtt) REVERT: S 59 LYS cc_start: 0.8605 (mptt) cc_final: 0.8337 (mmtt) REVERT: S 137 GLU cc_start: 0.7702 (mp0) cc_final: 0.7294 (mp0) REVERT: S 143 TYR cc_start: 0.6015 (p90) cc_final: 0.5701 (p90) REVERT: T 212 MET cc_start: 0.8334 (tmm) cc_final: 0.8029 (tmm) REVERT: T 245 LEU cc_start: 0.9139 (OUTLIER) cc_final: 0.8736 (pp) REVERT: T 263 PHE cc_start: 0.8656 (m-80) cc_final: 0.8445 (m-80) REVERT: U 54 LYS cc_start: 0.8353 (ttpt) cc_final: 0.7481 (tptt) REVERT: U 90 TYR cc_start: 0.7440 (t80) cc_final: 0.7053 (t80) REVERT: U 153 ASN cc_start: 0.7986 (t0) cc_final: 0.7743 (t0) REVERT: U 164 TYR cc_start: 0.8107 (p90) cc_final: 0.7671 (p90) REVERT: U 212 MET cc_start: 0.7468 (tpt) cc_final: 0.6744 (ptt) REVERT: U 227 TYR cc_start: 0.7511 (m-80) cc_final: 0.7171 (m-10) REVERT: V 40 TYR cc_start: 0.8097 (t80) cc_final: 0.7628 (t80) REVERT: V 45 MET cc_start: 0.9099 (mmm) cc_final: 0.8887 (mmp) REVERT: V 58 ASN cc_start: 0.8278 (t0) cc_final: 0.7743 (t0) REVERT: V 62 GLU cc_start: 0.6832 (mt-10) cc_final: 0.6510 (mt-10) REVERT: V 153 ASN cc_start: 0.8518 (p0) cc_final: 0.8187 (p0) REVERT: W 260 MET cc_start: 0.8594 (ttt) cc_final: 0.8274 (ttt) REVERT: X 218 ASN cc_start: 0.5772 (t0) cc_final: 0.5534 (m-40) REVERT: Y 52 LYS cc_start: 0.9091 (tppp) cc_final: 0.8811 (mmmm) REVERT: Y 79 ASN cc_start: 0.7158 (OUTLIER) cc_final: 0.6775 (p0) REVERT: Y 85 ARG cc_start: 0.7926 (mmm-85) cc_final: 0.7491 (mmt180) REVERT: Y 137 GLU cc_start: 0.8512 (mp0) cc_final: 0.8091 (mp0) REVERT: Y 202 GLN cc_start: 0.8718 (mm-40) cc_final: 0.8328 (mm110) REVERT: Z 204 TYR cc_start: 0.8514 (m-80) cc_final: 0.8306 (m-10) REVERT: Z 305 ILE cc_start: 0.8438 (tp) cc_final: 0.7855 (tt) REVERT: b 52 LYS cc_start: 0.9066 (tppp) cc_final: 0.8769 (ttpt) REVERT: b 209 HIS cc_start: 0.8250 (m-70) cc_final: 0.7130 (t-170) REVERT: c 79 ASN cc_start: 0.8524 (OUTLIER) cc_final: 0.7562 (p0) REVERT: c 181 LYS cc_start: 0.8220 (mptt) cc_final: 0.7977 (mmtm) REVERT: d 61 GLU cc_start: 0.8292 (tm-30) cc_final: 0.7996 (tm-30) REVERT: d 124 ASN cc_start: 0.8596 (t0) cc_final: 0.8058 (t0) REVERT: e 137 GLU cc_start: 0.8156 (pm20) cc_final: 0.7787 (pm20) REVERT: e 212 MET cc_start: 0.8420 (ttp) cc_final: 0.7727 (ttp) REVERT: f 54 LYS cc_start: 0.8604 (tppt) cc_final: 0.8197 (tppt) REVERT: g 89 ILE cc_start: 0.8854 (mt) cc_final: 0.8623 (mt) REVERT: g 212 MET cc_start: 0.7879 (tmm) cc_final: 0.7485 (tmm) REVERT: h 210 ASP cc_start: 0.8218 (m-30) cc_final: 0.7813 (m-30) REVERT: h 212 MET cc_start: 0.8419 (tmm) cc_final: 0.8007 (tmm) REVERT: i 196 THR cc_start: 0.9018 (OUTLIER) cc_final: 0.8664 (p) REVERT: i 212 MET cc_start: 0.8223 (ttt) cc_final: 0.7750 (tpp) REVERT: i 223 LEU cc_start: 0.8551 (mt) cc_final: 0.8032 (pp) REVERT: j 62 GLU cc_start: 0.7880 (mt-10) cc_final: 0.7339 (mt-10) REVERT: j 167 ASN cc_start: 0.8538 (p0) cc_final: 0.8260 (p0) REVERT: j 212 MET cc_start: 0.7908 (ttp) cc_final: 0.7572 (ttp) REVERT: k 61 GLU cc_start: 0.8810 (tm-30) cc_final: 0.8282 (tm-30) REVERT: k 83 ASN cc_start: 0.8689 (p0) cc_final: 0.8247 (p0) REVERT: k 137 GLU cc_start: 0.8143 (mp0) cc_final: 0.7679 (mp0) REVERT: k 164 TYR cc_start: 0.8520 (p90) cc_final: 0.8304 (p90) REVERT: l 103 GLU cc_start: 0.7639 (tt0) cc_final: 0.7353 (tt0) REVERT: m 52 LYS cc_start: 0.9013 (tttt) cc_final: 0.8532 (tttt) REVERT: m 181 LYS cc_start: 0.8603 (mtpp) cc_final: 0.8340 (mtmm) REVERT: m 267 LEU cc_start: 0.9115 (tp) cc_final: 0.8856 (tp) REVERT: n 137 GLU cc_start: 0.7839 (tp30) cc_final: 0.7523 (tp30) REVERT: n 210 ASP cc_start: 0.8305 (m-30) cc_final: 0.7922 (m-30) REVERT: n 212 MET cc_start: 0.8537 (tmm) cc_final: 0.8243 (tmm) REVERT: o 297 GLN cc_start: 0.8606 (pp30) cc_final: 0.7872 (pp30) REVERT: o 299 GLU cc_start: 0.8439 (pm20) cc_final: 0.8103 (pm20) REVERT: p 31 PHE cc_start: 0.9057 (m-80) cc_final: 0.8855 (m-80) REVERT: p 47 LEU cc_start: 0.8465 (OUTLIER) cc_final: 0.8141 (tt) REVERT: q 52 LYS cc_start: 0.9158 (tppt) cc_final: 0.8766 (mmtp) REVERT: q 153 ASN cc_start: 0.8215 (t0) cc_final: 0.7880 (t0) REVERT: q 299 GLU cc_start: 0.7676 (pm20) cc_final: 0.7133 (pm20) REVERT: r 181 LYS cc_start: 0.8586 (mmtm) cc_final: 0.8202 (mmtm) REVERT: r 270 HIS cc_start: 0.8235 (m90) cc_final: 0.7878 (m90) REVERT: s 52 LYS cc_start: 0.9196 (tppp) cc_final: 0.8855 (mmtt) REVERT: s 212 MET cc_start: 0.8586 (ttp) cc_final: 0.8310 (ttm) REVERT: u 52 LYS cc_start: 0.8469 (tttt) cc_final: 0.7594 (tppt) REVERT: u 54 LYS cc_start: 0.8784 (tttt) cc_final: 0.8553 (tttm) REVERT: u 103 GLU cc_start: 0.7446 (tt0) cc_final: 0.6571 (tt0) REVERT: u 245 LEU cc_start: 0.9069 (OUTLIER) cc_final: 0.8866 (pp) REVERT: v 52 LYS cc_start: 0.9109 (tppp) cc_final: 0.8904 (tptm) REVERT: v 297 GLN cc_start: 0.8159 (pt0) cc_final: 0.7104 (pt0) REVERT: w 79 ASN cc_start: 0.8119 (OUTLIER) cc_final: 0.7562 (p0) REVERT: x 40 TYR cc_start: 0.6923 (p90) cc_final: 0.6663 (p90) REVERT: x 137 GLU cc_start: 0.8917 (mp0) cc_final: 0.8527 (mp0) REVERT: x 181 LYS cc_start: 0.8510 (mmtt) cc_final: 0.8208 (mmtp) REVERT: y 88 TRP cc_start: 0.8508 (p-90) cc_final: 0.7479 (p90) REVERT: y 226 TYR cc_start: 0.9246 (m-80) cc_final: 0.8675 (m-80) REVERT: z 61 GLU cc_start: 0.8400 (tm-30) cc_final: 0.8000 (tm-30) REVERT: z 137 GLU cc_start: 0.7467 (mp0) cc_final: 0.7241 (mp0) REVERT: z 243 ASP cc_start: 0.8802 (t0) cc_final: 0.8593 (t70) REVERT: z 293 GLU cc_start: 0.7737 (mm-30) cc_final: 0.7299 (mm-30) outliers start: 649 outliers final: 525 residues processed: 2427 average time/residue: 1.0705 time to fit residues: 4642.6262 Evaluate side-chains 2434 residues out of total 14640 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 543 poor density : 1891 time to evaluate : 10.411 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 108 THR Chi-restraints excluded: chain 0 residue 121 SER Chi-restraints excluded: chain 0 residue 152 VAL Chi-restraints excluded: chain 0 residue 230 VAL Chi-restraints excluded: chain 0 residue 282 THR Chi-restraints excluded: chain 0 residue 291 ILE Chi-restraints excluded: chain 0 residue 305 ILE Chi-restraints excluded: chain 1 residue 19 LEU Chi-restraints excluded: chain 1 residue 45 MET Chi-restraints excluded: chain 1 residue 52 LYS Chi-restraints excluded: chain 1 residue 83 ASN Chi-restraints excluded: chain 1 residue 102 VAL Chi-restraints excluded: chain 1 residue 114 THR Chi-restraints excluded: chain 1 residue 163 VAL Chi-restraints excluded: chain 1 residue 167 ASN Chi-restraints excluded: chain 1 residue 214 THR Chi-restraints excluded: chain 1 residue 223 LEU Chi-restraints excluded: chain 1 residue 271 VAL Chi-restraints excluded: chain 1 residue 282 THR Chi-restraints excluded: chain 2 residue 74 VAL Chi-restraints excluded: chain 2 residue 79 ASN Chi-restraints excluded: chain 2 residue 138 LEU Chi-restraints excluded: chain 2 residue 156 THR Chi-restraints excluded: chain 2 residue 163 VAL Chi-restraints excluded: chain 2 residue 183 ASP Chi-restraints excluded: chain 2 residue 185 VAL Chi-restraints excluded: chain 2 residue 190 LEU Chi-restraints excluded: chain 2 residue 245 LEU Chi-restraints excluded: chain 2 residue 282 THR Chi-restraints excluded: chain 2 residue 289 LEU Chi-restraints excluded: chain 2 residue 290 THR Chi-restraints excluded: chain 3 residue 41 VAL Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 74 VAL Chi-restraints excluded: chain 3 residue 84 THR Chi-restraints excluded: chain 3 residue 114 THR Chi-restraints excluded: chain 3 residue 116 SER Chi-restraints excluded: chain 3 residue 142 VAL Chi-restraints excluded: chain 3 residue 145 ASN Chi-restraints excluded: chain 3 residue 163 VAL Chi-restraints excluded: chain 3 residue 222 THR Chi-restraints excluded: chain 3 residue 246 ILE Chi-restraints excluded: chain 4 residue 23 ASP Chi-restraints excluded: chain 4 residue 74 VAL Chi-restraints excluded: chain 4 residue 79 ASN Chi-restraints excluded: chain 4 residue 92 THR Chi-restraints excluded: chain 4 residue 114 THR Chi-restraints excluded: chain 4 residue 142 VAL Chi-restraints excluded: chain 4 residue 183 ASP Chi-restraints excluded: chain 4 residue 245 LEU Chi-restraints excluded: chain 4 residue 285 ILE Chi-restraints excluded: chain 5 residue 34 THR Chi-restraints excluded: chain 5 residue 41 VAL Chi-restraints excluded: chain 5 residue 74 VAL Chi-restraints excluded: chain 5 residue 79 ASN Chi-restraints excluded: chain 5 residue 96 SER Chi-restraints excluded: chain 5 residue 102 VAL Chi-restraints excluded: chain 5 residue 114 THR Chi-restraints excluded: chain 5 residue 120 ILE Chi-restraints excluded: chain 5 residue 142 VAL Chi-restraints excluded: chain 5 residue 152 VAL Chi-restraints excluded: chain 5 residue 163 VAL Chi-restraints excluded: chain 5 residue 186 SER Chi-restraints excluded: chain 5 residue 245 LEU Chi-restraints excluded: chain 5 residue 246 ILE Chi-restraints excluded: chain 5 residue 255 SER Chi-restraints excluded: chain 5 residue 282 THR Chi-restraints excluded: chain 5 residue 287 SER Chi-restraints excluded: chain 6 residue 23 ASP Chi-restraints excluded: chain 6 residue 41 VAL Chi-restraints excluded: chain 6 residue 50 THR Chi-restraints excluded: chain 6 residue 57 ILE Chi-restraints excluded: chain 6 residue 108 THR Chi-restraints excluded: chain 6 residue 114 THR Chi-restraints excluded: chain 6 residue 156 THR Chi-restraints excluded: chain 6 residue 185 VAL Chi-restraints excluded: chain 6 residue 282 THR Chi-restraints excluded: chain 6 residue 305 ILE Chi-restraints excluded: chain 7 residue 55 SER Chi-restraints excluded: chain 7 residue 74 VAL Chi-restraints excluded: chain 7 residue 93 VAL Chi-restraints excluded: chain 7 residue 186 SER Chi-restraints excluded: chain 7 residue 214 THR Chi-restraints excluded: chain 7 residue 240 VAL Chi-restraints excluded: chain A residue 74 VAL Chi-restraints excluded: chain A residue 132 THR Chi-restraints excluded: chain A residue 192 ILE Chi-restraints excluded: chain A residue 210 ASP Chi-restraints excluded: chain A residue 232 GLN Chi-restraints excluded: chain A residue 266 ASP Chi-restraints excluded: chain A residue 271 VAL Chi-restraints excluded: chain A residue 276 THR Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 193 THR Chi-restraints excluded: chain B residue 214 THR Chi-restraints excluded: chain B residue 245 LEU Chi-restraints excluded: chain B residue 271 VAL Chi-restraints excluded: chain B residue 282 THR Chi-restraints excluded: chain C residue 61 GLU Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 71 SER Chi-restraints excluded: chain C residue 79 ASN Chi-restraints excluded: chain C residue 114 THR Chi-restraints excluded: chain C residue 142 VAL Chi-restraints excluded: chain C residue 152 VAL Chi-restraints excluded: chain C residue 163 VAL Chi-restraints excluded: chain C residue 271 VAL Chi-restraints excluded: chain D residue 22 LEU Chi-restraints excluded: chain D residue 74 VAL Chi-restraints excluded: chain D residue 78 VAL Chi-restraints excluded: chain D residue 109 THR Chi-restraints excluded: chain D residue 114 THR Chi-restraints excluded: chain D residue 152 VAL Chi-restraints excluded: chain D residue 209 HIS Chi-restraints excluded: chain D residue 270 HIS Chi-restraints excluded: chain D residue 271 VAL Chi-restraints excluded: chain D residue 277 ILE Chi-restraints excluded: chain E residue 73 SER Chi-restraints excluded: chain E residue 114 THR Chi-restraints excluded: chain E residue 290 THR Chi-restraints excluded: chain E residue 295 VAL Chi-restraints excluded: chain E residue 296 TYR Chi-restraints excluded: chain F residue 63 THR Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 93 VAL Chi-restraints excluded: chain F residue 114 THR Chi-restraints excluded: chain F residue 116 SER Chi-restraints excluded: chain F residue 130 LEU Chi-restraints excluded: chain F residue 138 LEU Chi-restraints excluded: chain F residue 185 VAL Chi-restraints excluded: chain F residue 190 LEU Chi-restraints excluded: chain F residue 222 THR Chi-restraints excluded: chain F residue 230 VAL Chi-restraints excluded: chain F residue 277 ILE Chi-restraints excluded: chain F residue 287 SER Chi-restraints excluded: chain G residue 19 LEU Chi-restraints excluded: chain G residue 50 THR Chi-restraints excluded: chain G residue 74 VAL Chi-restraints excluded: chain G residue 114 THR Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 290 THR Chi-restraints excluded: chain G residue 295 VAL Chi-restraints excluded: chain G residue 304 VAL Chi-restraints excluded: chain H residue 52 LYS Chi-restraints excluded: chain H residue 74 VAL Chi-restraints excluded: chain H residue 138 LEU Chi-restraints excluded: chain H residue 163 VAL Chi-restraints excluded: chain H residue 194 THR Chi-restraints excluded: chain H residue 245 LEU Chi-restraints excluded: chain H residue 282 THR Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain I residue 112 SER Chi-restraints excluded: chain I residue 114 THR Chi-restraints excluded: chain I residue 152 VAL Chi-restraints excluded: chain I residue 163 VAL Chi-restraints excluded: chain I residue 196 THR Chi-restraints excluded: chain I residue 209 HIS Chi-restraints excluded: chain I residue 282 THR Chi-restraints excluded: chain I residue 290 THR Chi-restraints excluded: chain J residue 41 VAL Chi-restraints excluded: chain J residue 74 VAL Chi-restraints excluded: chain J residue 114 THR Chi-restraints excluded: chain J residue 145 ASN Chi-restraints excluded: chain J residue 163 VAL Chi-restraints excluded: chain J residue 282 THR Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain K residue 23 ASP Chi-restraints excluded: chain K residue 36 SER Chi-restraints excluded: chain K residue 37 VAL Chi-restraints excluded: chain K residue 63 THR Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain K residue 74 VAL Chi-restraints excluded: chain K residue 114 THR Chi-restraints excluded: chain K residue 155 GLN Chi-restraints excluded: chain K residue 183 ASP Chi-restraints excluded: chain K residue 240 VAL Chi-restraints excluded: chain K residue 245 LEU Chi-restraints excluded: chain K residue 250 ILE Chi-restraints excluded: chain K residue 282 THR Chi-restraints excluded: chain K residue 296 TYR Chi-restraints excluded: chain L residue 23 ASP Chi-restraints excluded: chain L residue 41 VAL Chi-restraints excluded: chain L residue 65 SER Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain L residue 138 LEU Chi-restraints excluded: chain L residue 141 GLN Chi-restraints excluded: chain L residue 142 VAL Chi-restraints excluded: chain L residue 143 TYR Chi-restraints excluded: chain L residue 163 VAL Chi-restraints excluded: chain L residue 212 MET Chi-restraints excluded: chain L residue 222 THR Chi-restraints excluded: chain M residue 45 MET Chi-restraints excluded: chain M residue 79 ASN Chi-restraints excluded: chain M residue 96 SER Chi-restraints excluded: chain M residue 102 VAL Chi-restraints excluded: chain M residue 120 ILE Chi-restraints excluded: chain M residue 156 THR Chi-restraints excluded: chain M residue 183 ASP Chi-restraints excluded: chain M residue 245 LEU Chi-restraints excluded: chain M residue 287 SER Chi-restraints excluded: chain N residue 19 LEU Chi-restraints excluded: chain N residue 23 ASP Chi-restraints excluded: chain N residue 78 VAL Chi-restraints excluded: chain N residue 156 THR Chi-restraints excluded: chain N residue 157 ASN Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 196 THR Chi-restraints excluded: chain N residue 282 THR Chi-restraints excluded: chain N residue 284 ASN Chi-restraints excluded: chain N residue 289 LEU Chi-restraints excluded: chain O residue 57 ILE Chi-restraints excluded: chain O residue 92 THR Chi-restraints excluded: chain O residue 100 SER Chi-restraints excluded: chain O residue 214 THR Chi-restraints excluded: chain O residue 240 VAL Chi-restraints excluded: chain O residue 293 GLU Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain P residue 74 VAL Chi-restraints excluded: chain P residue 79 ASN Chi-restraints excluded: chain P residue 114 THR Chi-restraints excluded: chain P residue 183 ASP Chi-restraints excluded: chain P residue 209 HIS Chi-restraints excluded: chain P residue 210 ASP Chi-restraints excluded: chain P residue 230 VAL Chi-restraints excluded: chain P residue 271 VAL Chi-restraints excluded: chain P residue 273 GLN Chi-restraints excluded: chain P residue 276 THR Chi-restraints excluded: chain P residue 287 SER Chi-restraints excluded: chain P residue 290 THR Chi-restraints excluded: chain P residue 291 ILE Chi-restraints excluded: chain Q residue 19 LEU Chi-restraints excluded: chain Q residue 74 VAL Chi-restraints excluded: chain Q residue 114 THR Chi-restraints excluded: chain Q residue 141 GLN Chi-restraints excluded: chain Q residue 145 ASN Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 193 THR Chi-restraints excluded: chain Q residue 196 THR Chi-restraints excluded: chain Q residue 223 LEU Chi-restraints excluded: chain Q residue 291 ILE Chi-restraints excluded: chain Q residue 295 VAL Chi-restraints excluded: chain Q residue 304 VAL Chi-restraints excluded: chain R residue 23 ASP Chi-restraints excluded: chain R residue 185 VAL Chi-restraints excluded: chain R residue 211 ASN Chi-restraints excluded: chain R residue 282 THR Chi-restraints excluded: chain S residue 74 VAL Chi-restraints excluded: chain S residue 79 ASN Chi-restraints excluded: chain S residue 83 ASN Chi-restraints excluded: chain S residue 112 SER Chi-restraints excluded: chain S residue 114 THR Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 138 LEU Chi-restraints excluded: chain S residue 141 GLN Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 190 LEU Chi-restraints excluded: chain S residue 214 THR Chi-restraints excluded: chain S residue 282 THR Chi-restraints excluded: chain S residue 287 SER Chi-restraints excluded: chain T residue 19 LEU Chi-restraints excluded: chain T residue 133 VAL Chi-restraints excluded: chain T residue 152 VAL Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 183 ASP Chi-restraints excluded: chain T residue 185 VAL Chi-restraints excluded: chain T residue 214 THR Chi-restraints excluded: chain T residue 245 LEU Chi-restraints excluded: chain U residue 41 VAL Chi-restraints excluded: chain U residue 74 VAL Chi-restraints excluded: chain U residue 132 THR Chi-restraints excluded: chain U residue 216 THR Chi-restraints excluded: chain U residue 245 LEU Chi-restraints excluded: chain U residue 270 HIS Chi-restraints excluded: chain U residue 282 THR Chi-restraints excluded: chain U residue 304 VAL Chi-restraints excluded: chain V residue 41 VAL Chi-restraints excluded: chain V residue 73 SER Chi-restraints excluded: chain V residue 114 THR Chi-restraints excluded: chain V residue 152 VAL Chi-restraints excluded: chain V residue 161 THR Chi-restraints excluded: chain V residue 186 SER Chi-restraints excluded: chain V residue 240 VAL Chi-restraints excluded: chain V residue 260 MET Chi-restraints excluded: chain V residue 282 THR Chi-restraints excluded: chain V residue 303 SER Chi-restraints excluded: chain W residue 41 VAL Chi-restraints excluded: chain W residue 55 SER Chi-restraints excluded: chain W residue 69 THR Chi-restraints excluded: chain W residue 102 VAL Chi-restraints excluded: chain W residue 152 VAL Chi-restraints excluded: chain W residue 194 THR Chi-restraints excluded: chain W residue 214 THR Chi-restraints excluded: chain W residue 223 LEU Chi-restraints excluded: chain W residue 224 VAL Chi-restraints excluded: chain W residue 245 LEU Chi-restraints excluded: chain W residue 282 THR Chi-restraints excluded: chain X residue 29 ILE Chi-restraints excluded: chain X residue 118 GLU Chi-restraints excluded: chain X residue 156 THR Chi-restraints excluded: chain X residue 212 MET Chi-restraints excluded: chain X residue 214 THR Chi-restraints excluded: chain X residue 285 ILE Chi-restraints excluded: chain Y residue 32 ILE Chi-restraints excluded: chain Y residue 79 ASN Chi-restraints excluded: chain Y residue 100 SER Chi-restraints excluded: chain Y residue 138 LEU Chi-restraints excluded: chain Y residue 183 ASP Chi-restraints excluded: chain Y residue 245 LEU Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 65 SER Chi-restraints excluded: chain Z residue 74 VAL Chi-restraints excluded: chain Z residue 79 ASN Chi-restraints excluded: chain Z residue 93 VAL Chi-restraints excluded: chain Z residue 152 VAL Chi-restraints excluded: chain Z residue 185 VAL Chi-restraints excluded: chain a residue 19 LEU Chi-restraints excluded: chain a residue 50 THR Chi-restraints excluded: chain a residue 74 VAL Chi-restraints excluded: chain a residue 83 ASN Chi-restraints excluded: chain a residue 114 THR Chi-restraints excluded: chain a residue 141 GLN Chi-restraints excluded: chain a residue 152 VAL Chi-restraints excluded: chain a residue 154 GLN Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain a residue 248 SER Chi-restraints excluded: chain a residue 260 MET Chi-restraints excluded: chain b residue 23 ASP Chi-restraints excluded: chain b residue 65 SER Chi-restraints excluded: chain b residue 79 ASN Chi-restraints excluded: chain b residue 83 ASN Chi-restraints excluded: chain b residue 109 THR Chi-restraints excluded: chain b residue 152 VAL Chi-restraints excluded: chain b residue 156 THR Chi-restraints excluded: chain b residue 183 ASP Chi-restraints excluded: chain b residue 219 ILE Chi-restraints excluded: chain b residue 275 GLN Chi-restraints excluded: chain b residue 282 THR Chi-restraints excluded: chain c residue 62 GLU Chi-restraints excluded: chain c residue 74 VAL Chi-restraints excluded: chain c residue 79 ASN Chi-restraints excluded: chain c residue 143 TYR Chi-restraints excluded: chain c residue 183 ASP Chi-restraints excluded: chain c residue 214 THR Chi-restraints excluded: chain c residue 282 THR Chi-restraints excluded: chain c residue 291 ILE Chi-restraints excluded: chain c residue 297 GLN Chi-restraints excluded: chain d residue 23 ASP Chi-restraints excluded: chain d residue 41 VAL Chi-restraints excluded: chain d residue 79 ASN Chi-restraints excluded: chain d residue 114 THR Chi-restraints excluded: chain d residue 142 VAL Chi-restraints excluded: chain d residue 163 VAL Chi-restraints excluded: chain d residue 212 MET Chi-restraints excluded: chain d residue 245 LEU Chi-restraints excluded: chain d residue 260 MET Chi-restraints excluded: chain d residue 282 THR Chi-restraints excluded: chain d residue 291 ILE Chi-restraints excluded: chain e residue 70 LEU Chi-restraints excluded: chain e residue 79 ASN Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain e residue 196 THR Chi-restraints excluded: chain e residue 214 THR Chi-restraints excluded: chain e residue 245 LEU Chi-restraints excluded: chain e residue 269 SER Chi-restraints excluded: chain e residue 282 THR Chi-restraints excluded: chain e residue 289 LEU Chi-restraints excluded: chain f residue 27 ILE Chi-restraints excluded: chain f residue 74 VAL Chi-restraints excluded: chain f residue 102 VAL Chi-restraints excluded: chain f residue 133 VAL Chi-restraints excluded: chain f residue 154 GLN Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain f residue 277 ILE Chi-restraints excluded: chain f residue 303 SER Chi-restraints excluded: chain f residue 305 ILE Chi-restraints excluded: chain g residue 63 THR Chi-restraints excluded: chain g residue 100 SER Chi-restraints excluded: chain g residue 141 GLN Chi-restraints excluded: chain g residue 183 ASP Chi-restraints excluded: chain g residue 209 HIS Chi-restraints excluded: chain g residue 285 ILE Chi-restraints excluded: chain h residue 32 ILE Chi-restraints excluded: chain h residue 140 ASN Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 230 VAL Chi-restraints excluded: chain h residue 282 THR Chi-restraints excluded: chain h residue 291 ILE Chi-restraints excluded: chain h residue 295 VAL Chi-restraints excluded: chain h residue 304 VAL Chi-restraints excluded: chain i residue 32 ILE Chi-restraints excluded: chain i residue 65 SER Chi-restraints excluded: chain i residue 74 VAL Chi-restraints excluded: chain i residue 142 VAL Chi-restraints excluded: chain i residue 163 VAL Chi-restraints excluded: chain i residue 180 SER Chi-restraints excluded: chain i residue 196 THR Chi-restraints excluded: chain i residue 214 THR Chi-restraints excluded: chain i residue 271 VAL Chi-restraints excluded: chain i residue 282 THR Chi-restraints excluded: chain i residue 291 ILE Chi-restraints excluded: chain i residue 303 SER Chi-restraints excluded: chain j residue 23 ASP Chi-restraints excluded: chain j residue 83 ASN Chi-restraints excluded: chain j residue 163 VAL Chi-restraints excluded: chain j residue 183 ASP Chi-restraints excluded: chain j residue 185 VAL Chi-restraints excluded: chain j residue 192 ILE Chi-restraints excluded: chain j residue 276 THR Chi-restraints excluded: chain j residue 282 THR Chi-restraints excluded: chain j residue 291 ILE Chi-restraints excluded: chain j residue 292 SER Chi-restraints excluded: chain j residue 295 VAL Chi-restraints excluded: chain k residue 50 THR Chi-restraints excluded: chain k residue 71 SER Chi-restraints excluded: chain k residue 102 VAL Chi-restraints excluded: chain k residue 152 VAL Chi-restraints excluded: chain k residue 214 THR Chi-restraints excluded: chain k residue 277 ILE Chi-restraints excluded: chain k residue 278 THR Chi-restraints excluded: chain k residue 282 THR Chi-restraints excluded: chain k residue 287 SER Chi-restraints excluded: chain k residue 304 VAL Chi-restraints excluded: chain l residue 41 VAL Chi-restraints excluded: chain l residue 114 THR Chi-restraints excluded: chain l residue 237 THR Chi-restraints excluded: chain l residue 240 VAL Chi-restraints excluded: chain m residue 83 ASN Chi-restraints excluded: chain m residue 96 SER Chi-restraints excluded: chain m residue 114 THR Chi-restraints excluded: chain m residue 133 VAL Chi-restraints excluded: chain m residue 142 VAL Chi-restraints excluded: chain m residue 183 ASP Chi-restraints excluded: chain m residue 245 LEU Chi-restraints excluded: chain m residue 257 ILE Chi-restraints excluded: chain n residue 23 ASP Chi-restraints excluded: chain n residue 63 THR Chi-restraints excluded: chain n residue 163 VAL Chi-restraints excluded: chain n residue 287 SER Chi-restraints excluded: chain o residue 23 ASP Chi-restraints excluded: chain o residue 69 THR Chi-restraints excluded: chain o residue 79 ASN Chi-restraints excluded: chain o residue 202 GLN Chi-restraints excluded: chain o residue 209 HIS Chi-restraints excluded: chain o residue 289 LEU Chi-restraints excluded: chain p residue 27 ILE Chi-restraints excluded: chain p residue 32 ILE Chi-restraints excluded: chain p residue 47 LEU Chi-restraints excluded: chain p residue 101 SER Chi-restraints excluded: chain p residue 138 LEU Chi-restraints excluded: chain p residue 152 VAL Chi-restraints excluded: chain p residue 271 VAL Chi-restraints excluded: chain q residue 23 ASP Chi-restraints excluded: chain q residue 32 ILE Chi-restraints excluded: chain q residue 41 VAL Chi-restraints excluded: chain q residue 45 MET Chi-restraints excluded: chain q residue 74 VAL Chi-restraints excluded: chain q residue 114 THR Chi-restraints excluded: chain q residue 133 VAL Chi-restraints excluded: chain q residue 156 THR Chi-restraints excluded: chain q residue 163 VAL Chi-restraints excluded: chain q residue 183 ASP Chi-restraints excluded: chain q residue 185 VAL Chi-restraints excluded: chain q residue 245 LEU Chi-restraints excluded: chain q residue 282 THR Chi-restraints excluded: chain q residue 296 TYR Chi-restraints excluded: chain q residue 304 VAL Chi-restraints excluded: chain r residue 32 ILE Chi-restraints excluded: chain r residue 74 VAL Chi-restraints excluded: chain r residue 114 THR Chi-restraints excluded: chain r residue 133 VAL Chi-restraints excluded: chain r residue 156 THR Chi-restraints excluded: chain r residue 163 VAL Chi-restraints excluded: chain r residue 185 VAL Chi-restraints excluded: chain r residue 243 ASP Chi-restraints excluded: chain r residue 245 LEU Chi-restraints excluded: chain r residue 285 ILE Chi-restraints excluded: chain r residue 303 SER Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 56 THR Chi-restraints excluded: chain s residue 74 VAL Chi-restraints excluded: chain s residue 116 SER Chi-restraints excluded: chain s residue 141 GLN Chi-restraints excluded: chain s residue 156 THR Chi-restraints excluded: chain s residue 163 VAL Chi-restraints excluded: chain s residue 183 ASP Chi-restraints excluded: chain s residue 185 VAL Chi-restraints excluded: chain s residue 207 LEU Chi-restraints excluded: chain s residue 282 THR Chi-restraints excluded: chain s residue 291 ILE Chi-restraints excluded: chain t residue 74 VAL Chi-restraints excluded: chain t residue 152 VAL Chi-restraints excluded: chain t residue 163 VAL Chi-restraints excluded: chain t residue 183 ASP Chi-restraints excluded: chain t residue 245 LEU Chi-restraints excluded: chain u residue 36 SER Chi-restraints excluded: chain u residue 41 VAL Chi-restraints excluded: chain u residue 74 VAL Chi-restraints excluded: chain u residue 79 ASN Chi-restraints excluded: chain u residue 137 GLU Chi-restraints excluded: chain u residue 163 VAL Chi-restraints excluded: chain u residue 245 LEU Chi-restraints excluded: chain u residue 250 ILE Chi-restraints excluded: chain v residue 19 LEU Chi-restraints excluded: chain v residue 54 LYS Chi-restraints excluded: chain v residue 74 VAL Chi-restraints excluded: chain v residue 79 ASN Chi-restraints excluded: chain v residue 92 THR Chi-restraints excluded: chain v residue 183 ASP Chi-restraints excluded: chain v residue 212 MET Chi-restraints excluded: chain v residue 245 LEU Chi-restraints excluded: chain v residue 250 ILE Chi-restraints excluded: chain v residue 267 LEU Chi-restraints excluded: chain v residue 282 THR Chi-restraints excluded: chain v residue 287 SER Chi-restraints excluded: chain v residue 305 ILE Chi-restraints excluded: chain w residue 23 ASP Chi-restraints excluded: chain w residue 43 ILE Chi-restraints excluded: chain w residue 54 LYS Chi-restraints excluded: chain w residue 79 ASN Chi-restraints excluded: chain w residue 96 SER Chi-restraints excluded: chain w residue 153 ASN Chi-restraints excluded: chain w residue 163 VAL Chi-restraints excluded: chain w residue 243 ASP Chi-restraints excluded: chain w residue 287 SER Chi-restraints excluded: chain x residue 23 ASP Chi-restraints excluded: chain x residue 57 ILE Chi-restraints excluded: chain x residue 69 THR Chi-restraints excluded: chain x residue 152 VAL Chi-restraints excluded: chain x residue 285 ILE Chi-restraints excluded: chain y residue 38 LEU Chi-restraints excluded: chain y residue 78 VAL Chi-restraints excluded: chain y residue 138 LEU Chi-restraints excluded: chain y residue 163 VAL Chi-restraints excluded: chain y residue 167 ASN Chi-restraints excluded: chain y residue 230 VAL Chi-restraints excluded: chain y residue 261 ILE Chi-restraints excluded: chain z residue 37 VAL Chi-restraints excluded: chain z residue 84 THR Chi-restraints excluded: chain z residue 230 VAL Chi-restraints excluded: chain z residue 282 THR Chi-restraints excluded: chain z residue 287 SER Chi-restraints excluded: chain z residue 290 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1567 optimal weight: 3.9990 chunk 183 optimal weight: 2.9990 chunk 926 optimal weight: 0.8980 chunk 1187 optimal weight: 3.9990 chunk 919 optimal weight: 2.9990 chunk 1368 optimal weight: 5.9990 chunk 907 optimal weight: 2.9990 chunk 1619 optimal weight: 0.9980 chunk 1013 optimal weight: 2.9990 chunk 987 optimal weight: 0.7980 chunk 747 optimal weight: 3.9990 overall best weight: 1.7384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 2 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 145 ASN A 140 ASN A 141 GLN ** A 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 280 GLN C 79 ASN ** C 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 155 GLN E 270 HIS ** E 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 44 ASN ** F 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 280 GLN ** H 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 153 ASN I 155 GLN ** K 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 51 GLN O 141 GLN ** P 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 145 ASN R 202 GLN ** a 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 51 GLN ** g 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 202 GLN l 79 ASN ** l 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 160 GLN ** t 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 209 HIS v 153 ASN ** x 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 157 ASN ** x 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 297 GLN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8298 moved from start: 0.2381 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.067 134340 Z= 0.326 Angle : 0.624 12.694 184800 Z= 0.323 Chirality : 0.049 0.223 22500 Planarity : 0.004 0.056 23040 Dihedral : 4.578 37.138 18663 Min Nonbonded Distance : 2.017 Molprobity Statistics. All-atom Clashscore : 11.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.46 % Favored : 93.54 % Rotamer: Outliers : 4.71 % Allowed : 19.48 % Favored : 75.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.69 (0.07), residues: 17100 helix: 1.47 (0.07), residues: 5142 sheet: -0.35 (0.07), residues: 6258 loop : -2.39 (0.08), residues: 5700 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP 0 88 HIS 0.023 0.001 HIS o 209 PHE 0.038 0.002 PHE g 48 TYR 0.034 0.002 TYR r 80 ARG 0.006 0.001 ARG 6 85 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34200 Ramachandran restraints generated. 17100 Oldfield, 0 Emsley, 17100 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34200 Ramachandran restraints generated. 17100 Oldfield, 0 Emsley, 17100 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2588 residues out of total 14640 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 689 poor density : 1899 time to evaluate : 10.575 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: 0 52 LYS cc_start: 0.9198 (tppp) cc_final: 0.8717 (tppp) REVERT: 0 75 LEU cc_start: 0.8253 (mm) cc_final: 0.7443 (pp) REVERT: 0 88 TRP cc_start: 0.8067 (p-90) cc_final: 0.7731 (p-90) REVERT: 0 127 GLU cc_start: 0.8202 (mm-30) cc_final: 0.7782 (mm-30) REVERT: 0 131 LEU cc_start: 0.9201 (mm) cc_final: 0.8837 (mm) REVERT: 0 153 ASN cc_start: 0.7613 (t0) cc_final: 0.7140 (t0) REVERT: 0 204 TYR cc_start: 0.8457 (m-80) cc_final: 0.8170 (m-10) REVERT: 0 210 ASP cc_start: 0.6707 (p0) cc_final: 0.5974 (p0) REVERT: 0 293 GLU cc_start: 0.8586 (mp0) cc_final: 0.8090 (mp0) REVERT: 1 274 TYR cc_start: 0.8914 (m-80) cc_final: 0.8427 (m-80) REVERT: 2 61 GLU cc_start: 0.9129 (tm-30) cc_final: 0.8727 (tm-30) REVERT: 2 153 ASN cc_start: 0.8204 (t0) cc_final: 0.7760 (t0) REVERT: 3 52 LYS cc_start: 0.8595 (ttmm) cc_final: 0.8371 (ttmm) REVERT: 3 59 LYS cc_start: 0.8990 (mmtm) cc_final: 0.8619 (mmtp) REVERT: 3 137 GLU cc_start: 0.8600 (mp0) cc_final: 0.8190 (mp0) REVERT: 6 47 LEU cc_start: 0.8569 (mt) cc_final: 0.8284 (tp) REVERT: 6 153 ASN cc_start: 0.8052 (t0) cc_final: 0.7708 (t0) REVERT: A 54 LYS cc_start: 0.9001 (tttt) cc_final: 0.8767 (tttm) REVERT: A 118 GLU cc_start: 0.7652 (mp0) cc_final: 0.7360 (mp0) REVERT: A 122 TYR cc_start: 0.8818 (m-80) cc_final: 0.8355 (m-80) REVERT: A 202 GLN cc_start: 0.9000 (mm-40) cc_final: 0.8396 (mm-40) REVERT: B 76 TYR cc_start: 0.8326 (t80) cc_final: 0.7576 (t80) REVERT: B 141 GLN cc_start: 0.6790 (OUTLIER) cc_final: 0.5762 (pm20) REVERT: B 145 ASN cc_start: 0.6449 (m110) cc_final: 0.5015 (m110) REVERT: B 190 LEU cc_start: 0.8972 (OUTLIER) cc_final: 0.8677 (pt) REVERT: B 222 THR cc_start: 0.7903 (m) cc_final: 0.7643 (p) REVERT: B 245 LEU cc_start: 0.8767 (OUTLIER) cc_final: 0.8366 (pt) REVERT: C 54 LYS cc_start: 0.8625 (tttt) cc_final: 0.8355 (tttm) REVERT: C 122 TYR cc_start: 0.8616 (m-80) cc_final: 0.8260 (m-80) REVERT: C 127 GLU cc_start: 0.7901 (OUTLIER) cc_final: 0.7534 (mm-30) REVERT: C 181 LYS cc_start: 0.8411 (mmmt) cc_final: 0.8014 (mptt) REVERT: C 212 MET cc_start: 0.7382 (ttt) cc_final: 0.7111 (ptt) REVERT: C 294 TYR cc_start: 0.7789 (t80) cc_final: 0.7411 (t80) REVERT: D 52 LYS cc_start: 0.8914 (mmmm) cc_final: 0.8274 (mtpt) REVERT: D 88 TRP cc_start: 0.8350 (p-90) cc_final: 0.8021 (p-90) REVERT: E 45 MET cc_start: 0.7907 (ttm) cc_final: 0.7597 (ttm) REVERT: E 85 ARG cc_start: 0.7931 (mmm-85) cc_final: 0.7714 (mmm-85) REVERT: E 87 TYR cc_start: 0.6855 (m-80) cc_final: 0.5974 (m-80) REVERT: F 212 MET cc_start: 0.8014 (tpp) cc_final: 0.7756 (mmt) REVERT: F 293 GLU cc_start: 0.8787 (mm-30) cc_final: 0.8502 (mm-30) REVERT: G 118 GLU cc_start: 0.8229 (mm-30) cc_final: 0.7885 (mm-30) REVERT: H 58 ASN cc_start: 0.8725 (t0) cc_final: 0.8400 (t0) REVERT: H 118 GLU cc_start: 0.7848 (mp0) cc_final: 0.7550 (mp0) REVERT: I 124 ASN cc_start: 0.8284 (t0) cc_final: 0.7813 (t0) REVERT: I 297 GLN cc_start: 0.8383 (tp40) cc_final: 0.8177 (mm110) REVERT: J 202 GLN cc_start: 0.8290 (tm-30) cc_final: 0.8023 (tm-30) REVERT: J 293 GLU cc_start: 0.8059 (mm-30) cc_final: 0.7760 (mm-30) REVERT: K 155 GLN cc_start: 0.8109 (OUTLIER) cc_final: 0.7720 (mt0) REVERT: K 245 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8591 (pp) REVERT: K 296 TYR cc_start: 0.8726 (OUTLIER) cc_final: 0.8097 (t80) REVERT: L 52 LYS cc_start: 0.8757 (tppp) cc_final: 0.8240 (tptt) REVERT: M 40 TYR cc_start: 0.7961 (t80) cc_final: 0.7607 (t80) REVERT: M 245 LEU cc_start: 0.9053 (OUTLIER) cc_final: 0.8757 (pp) REVERT: M 260 MET cc_start: 0.8909 (ttt) cc_final: 0.8636 (ttt) REVERT: N 238 TYR cc_start: 0.8819 (p90) cc_final: 0.8368 (p90) REVERT: O 57 ILE cc_start: 0.8956 (OUTLIER) cc_final: 0.8730 (mp) REVERT: O 293 GLU cc_start: 0.7965 (OUTLIER) cc_final: 0.6555 (mp0) REVERT: P 92 THR cc_start: 0.9044 (p) cc_final: 0.8740 (p) REVERT: P 273 GLN cc_start: 0.8887 (OUTLIER) cc_final: 0.8293 (tt0) REVERT: P 275 GLN cc_start: 0.6512 (mt0) cc_final: 0.6293 (mt0) REVERT: Q 52 LYS cc_start: 0.8722 (tppp) cc_final: 0.8267 (mmtt) REVERT: Q 137 GLU cc_start: 0.8651 (mp0) cc_final: 0.8300 (mp0) REVERT: Q 145 ASN cc_start: 0.8133 (OUTLIER) cc_final: 0.7801 (m110) REVERT: R 54 LYS cc_start: 0.8332 (tttt) cc_final: 0.8014 (tptt) REVERT: R 62 GLU cc_start: 0.8935 (tp30) cc_final: 0.8394 (tp30) REVERT: R 170 TYR cc_start: 0.9005 (m-80) cc_final: 0.8501 (m-80) REVERT: R 206 PHE cc_start: 0.8530 (p90) cc_final: 0.8124 (m-10) REVERT: R 211 ASN cc_start: 0.8220 (OUTLIER) cc_final: 0.7639 (m110) REVERT: R 212 MET cc_start: 0.7530 (mmm) cc_final: 0.7301 (mmm) REVERT: R 226 TYR cc_start: 0.8419 (m-80) cc_final: 0.8004 (m-80) REVERT: R 229 PHE cc_start: 0.8054 (m-80) cc_final: 0.7731 (m-10) REVERT: R 243 ASP cc_start: 0.9099 (t0) cc_final: 0.8770 (t0) REVERT: R 245 LEU cc_start: 0.9129 (mm) cc_final: 0.8625 (pp) REVERT: S 52 LYS cc_start: 0.8650 (tppp) cc_final: 0.8437 (tptt) REVERT: S 59 LYS cc_start: 0.8619 (mptt) cc_final: 0.8353 (mmtt) REVERT: S 137 GLU cc_start: 0.7770 (mp0) cc_final: 0.7352 (mp0) REVERT: S 141 GLN cc_start: 0.6919 (OUTLIER) cc_final: 0.6639 (pm20) REVERT: T 212 MET cc_start: 0.8337 (tmm) cc_final: 0.8026 (tmm) REVERT: T 245 LEU cc_start: 0.9168 (OUTLIER) cc_final: 0.8768 (pp) REVERT: U 54 LYS cc_start: 0.8357 (ttpt) cc_final: 0.7485 (tptt) REVERT: U 90 TYR cc_start: 0.7504 (t80) cc_final: 0.7110 (t80) REVERT: U 153 ASN cc_start: 0.8022 (t0) cc_final: 0.7743 (t0) REVERT: U 212 MET cc_start: 0.7583 (tpt) cc_final: 0.6718 (ptt) REVERT: U 227 TYR cc_start: 0.7576 (m-80) cc_final: 0.7225 (m-10) REVERT: V 40 TYR cc_start: 0.8103 (t80) cc_final: 0.7605 (t80) REVERT: V 58 ASN cc_start: 0.8310 (t0) cc_final: 0.7736 (t0) REVERT: V 62 GLU cc_start: 0.6869 (mt-10) cc_final: 0.6496 (mt-10) REVERT: V 153 ASN cc_start: 0.8493 (p0) cc_final: 0.8211 (p0) REVERT: V 163 VAL cc_start: 0.9061 (m) cc_final: 0.8838 (t) REVERT: W 183 ASP cc_start: 0.7651 (OUTLIER) cc_final: 0.7138 (p0) REVERT: W 260 MET cc_start: 0.8585 (ttt) cc_final: 0.8279 (ttt) REVERT: X 218 ASN cc_start: 0.5841 (t0) cc_final: 0.5577 (m-40) REVERT: Y 52 LYS cc_start: 0.9088 (tppp) cc_final: 0.8804 (mmmm) REVERT: Y 79 ASN cc_start: 0.7156 (OUTLIER) cc_final: 0.6771 (p0) REVERT: Y 85 ARG cc_start: 0.7945 (mmm-85) cc_final: 0.7493 (mmt180) REVERT: Y 137 GLU cc_start: 0.8487 (mp0) cc_final: 0.8018 (mp0) REVERT: Y 202 GLN cc_start: 0.8760 (mm-40) cc_final: 0.8475 (mm110) REVERT: Z 204 TYR cc_start: 0.8497 (m-80) cc_final: 0.8279 (m-10) REVERT: Z 305 ILE cc_start: 0.8444 (tp) cc_final: 0.8139 (tp) REVERT: b 52 LYS cc_start: 0.9070 (tppp) cc_final: 0.8770 (ttpt) REVERT: b 209 HIS cc_start: 0.8264 (m-70) cc_final: 0.7117 (t-170) REVERT: c 79 ASN cc_start: 0.8635 (OUTLIER) cc_final: 0.7711 (p0) REVERT: c 181 LYS cc_start: 0.8222 (mptt) cc_final: 0.7992 (mmtm) REVERT: c 305 ILE cc_start: 0.8327 (tp) cc_final: 0.8006 (tp) REVERT: d 61 GLU cc_start: 0.8327 (tm-30) cc_final: 0.8032 (tm-30) REVERT: d 124 ASN cc_start: 0.8607 (t0) cc_final: 0.8058 (t0) REVERT: d 137 GLU cc_start: 0.8482 (mp0) cc_final: 0.8224 (mp0) REVERT: e 137 GLU cc_start: 0.8178 (pm20) cc_final: 0.7808 (pm20) REVERT: e 212 MET cc_start: 0.8415 (ttp) cc_final: 0.7715 (ttp) REVERT: f 54 LYS cc_start: 0.8624 (tppt) cc_final: 0.8374 (tppt) REVERT: g 89 ILE cc_start: 0.8848 (mt) cc_final: 0.8623 (mt) REVERT: g 212 MET cc_start: 0.7894 (tmm) cc_final: 0.7508 (tmm) REVERT: h 59 LYS cc_start: 0.8293 (tptt) cc_final: 0.7993 (tptt) REVERT: h 210 ASP cc_start: 0.8244 (m-30) cc_final: 0.7851 (m-30) REVERT: h 212 MET cc_start: 0.8459 (tmm) cc_final: 0.8035 (tmm) REVERT: i 196 THR cc_start: 0.9029 (OUTLIER) cc_final: 0.8671 (p) REVERT: i 212 MET cc_start: 0.8257 (ttt) cc_final: 0.7772 (tpp) REVERT: i 223 LEU cc_start: 0.8569 (mt) cc_final: 0.8053 (pp) REVERT: j 59 LYS cc_start: 0.8162 (tppt) cc_final: 0.7873 (tppt) REVERT: j 62 GLU cc_start: 0.7879 (mt-10) cc_final: 0.7438 (mt-10) REVERT: j 124 ASN cc_start: 0.7128 (t0) cc_final: 0.6737 (t0) REVERT: j 167 ASN cc_start: 0.8553 (p0) cc_final: 0.8205 (p0) REVERT: j 212 MET cc_start: 0.7971 (ttp) cc_final: 0.7633 (ttp) REVERT: k 61 GLU cc_start: 0.8812 (tm-30) cc_final: 0.8243 (tm-30) REVERT: k 83 ASN cc_start: 0.8759 (p0) cc_final: 0.8353 (p0) REVERT: k 137 GLU cc_start: 0.8110 (mp0) cc_final: 0.7649 (mp0) REVERT: k 164 TYR cc_start: 0.8519 (p90) cc_final: 0.8302 (p90) REVERT: k 196 THR cc_start: 0.9114 (m) cc_final: 0.8901 (p) REVERT: l 103 GLU cc_start: 0.7681 (tt0) cc_final: 0.7407 (tt0) REVERT: l 212 MET cc_start: 0.8330 (tmm) cc_final: 0.7998 (mmm) REVERT: m 52 LYS cc_start: 0.9053 (tttt) cc_final: 0.8659 (tttt) REVERT: m 181 LYS cc_start: 0.8637 (mtpp) cc_final: 0.8382 (mtmm) REVERT: n 137 GLU cc_start: 0.7852 (tp30) cc_final: 0.7549 (tp30) REVERT: n 210 ASP cc_start: 0.8317 (m-30) cc_final: 0.7915 (m-30) REVERT: n 212 MET cc_start: 0.8560 (tmm) cc_final: 0.8280 (tmm) REVERT: o 54 LYS cc_start: 0.8061 (tttm) cc_final: 0.7688 (tptm) REVERT: o 70 LEU cc_start: 0.8834 (OUTLIER) cc_final: 0.8304 (pp) REVERT: o 297 GLN cc_start: 0.8617 (pp30) cc_final: 0.7872 (pp30) REVERT: o 299 GLU cc_start: 0.8494 (pm20) cc_final: 0.8165 (pm20) REVERT: p 47 LEU cc_start: 0.8502 (OUTLIER) cc_final: 0.8173 (tt) REVERT: q 52 LYS cc_start: 0.9158 (tppt) cc_final: 0.8890 (mmtp) REVERT: q 153 ASN cc_start: 0.8265 (t0) cc_final: 0.7923 (t0) REVERT: r 181 LYS cc_start: 0.8626 (mmtm) cc_final: 0.8256 (mmtm) REVERT: r 270 HIS cc_start: 0.8254 (m90) cc_final: 0.7907 (m90) REVERT: s 212 MET cc_start: 0.8571 (ttp) cc_final: 0.8286 (ttm) REVERT: u 103 GLU cc_start: 0.7498 (tt0) cc_final: 0.6391 (tt0) REVERT: u 124 ASN cc_start: 0.8930 (t0) cc_final: 0.8556 (t0) REVERT: v 52 LYS cc_start: 0.9062 (tppp) cc_final: 0.8852 (tptm) REVERT: v 297 GLN cc_start: 0.8032 (pt0) cc_final: 0.6952 (pt0) REVERT: w 79 ASN cc_start: 0.8167 (OUTLIER) cc_final: 0.7633 (p0) REVERT: x 40 TYR cc_start: 0.6977 (p90) cc_final: 0.6687 (p90) REVERT: x 137 GLU cc_start: 0.8911 (mp0) cc_final: 0.8512 (mp0) REVERT: x 181 LYS cc_start: 0.8549 (mmtt) cc_final: 0.8236 (mmtp) REVERT: y 88 TRP cc_start: 0.8500 (p-90) cc_final: 0.7480 (p90) REVERT: y 226 TYR cc_start: 0.9260 (m-80) cc_final: 0.8794 (m-80) REVERT: z 137 GLU cc_start: 0.7520 (mp0) cc_final: 0.7273 (mp0) REVERT: z 243 ASP cc_start: 0.8787 (t0) cc_final: 0.8547 (t70) REVERT: z 293 GLU cc_start: 0.7739 (mm-30) cc_final: 0.7233 (mm-30) outliers start: 689 outliers final: 572 residues processed: 2398 average time/residue: 1.0424 time to fit residues: 4453.7687 Evaluate side-chains 2447 residues out of total 14640 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 594 poor density : 1853 time to evaluate : 10.428 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 108 THR Chi-restraints excluded: chain 0 residue 121 SER Chi-restraints excluded: chain 0 residue 152 VAL Chi-restraints excluded: chain 0 residue 230 VAL Chi-restraints excluded: chain 0 residue 282 THR Chi-restraints excluded: chain 0 residue 291 ILE Chi-restraints excluded: chain 1 residue 19 LEU Chi-restraints excluded: chain 1 residue 45 MET Chi-restraints excluded: chain 1 residue 52 LYS Chi-restraints excluded: chain 1 residue 83 ASN Chi-restraints excluded: chain 1 residue 102 VAL Chi-restraints excluded: chain 1 residue 114 THR Chi-restraints excluded: chain 1 residue 163 VAL Chi-restraints excluded: chain 1 residue 167 ASN Chi-restraints excluded: chain 1 residue 214 THR Chi-restraints excluded: chain 1 residue 223 LEU Chi-restraints excluded: chain 1 residue 271 VAL Chi-restraints excluded: chain 1 residue 282 THR Chi-restraints excluded: chain 2 residue 74 VAL Chi-restraints excluded: chain 2 residue 79 ASN Chi-restraints excluded: chain 2 residue 83 ASN Chi-restraints excluded: chain 2 residue 114 THR Chi-restraints excluded: chain 2 residue 138 LEU Chi-restraints excluded: chain 2 residue 156 THR Chi-restraints excluded: chain 2 residue 163 VAL Chi-restraints excluded: chain 2 residue 183 ASP Chi-restraints excluded: chain 2 residue 185 VAL Chi-restraints excluded: chain 2 residue 190 LEU Chi-restraints excluded: chain 2 residue 245 LEU Chi-restraints excluded: chain 2 residue 282 THR Chi-restraints excluded: chain 2 residue 289 LEU Chi-restraints excluded: chain 2 residue 290 THR Chi-restraints excluded: chain 3 residue 41 VAL Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 74 VAL Chi-restraints excluded: chain 3 residue 84 THR Chi-restraints excluded: chain 3 residue 114 THR Chi-restraints excluded: chain 3 residue 116 SER Chi-restraints excluded: chain 3 residue 145 ASN Chi-restraints excluded: chain 3 residue 163 VAL Chi-restraints excluded: chain 3 residue 246 ILE Chi-restraints excluded: chain 4 residue 23 ASP Chi-restraints excluded: chain 4 residue 74 VAL Chi-restraints excluded: chain 4 residue 79 ASN Chi-restraints excluded: chain 4 residue 92 THR Chi-restraints excluded: chain 4 residue 93 VAL Chi-restraints excluded: chain 4 residue 114 THR Chi-restraints excluded: chain 4 residue 142 VAL Chi-restraints excluded: chain 4 residue 156 THR Chi-restraints excluded: chain 4 residue 183 ASP Chi-restraints excluded: chain 4 residue 185 VAL Chi-restraints excluded: chain 4 residue 245 LEU Chi-restraints excluded: chain 4 residue 285 ILE Chi-restraints excluded: chain 5 residue 34 THR Chi-restraints excluded: chain 5 residue 41 VAL Chi-restraints excluded: chain 5 residue 74 VAL Chi-restraints excluded: chain 5 residue 79 ASN Chi-restraints excluded: chain 5 residue 96 SER Chi-restraints excluded: chain 5 residue 102 VAL Chi-restraints excluded: chain 5 residue 114 THR Chi-restraints excluded: chain 5 residue 120 ILE Chi-restraints excluded: chain 5 residue 152 VAL Chi-restraints excluded: chain 5 residue 163 VAL Chi-restraints excluded: chain 5 residue 186 SER Chi-restraints excluded: chain 5 residue 245 LEU Chi-restraints excluded: chain 5 residue 246 ILE Chi-restraints excluded: chain 5 residue 255 SER Chi-restraints excluded: chain 5 residue 282 THR Chi-restraints excluded: chain 5 residue 287 SER Chi-restraints excluded: chain 6 residue 23 ASP Chi-restraints excluded: chain 6 residue 41 VAL Chi-restraints excluded: chain 6 residue 50 THR Chi-restraints excluded: chain 6 residue 57 ILE Chi-restraints excluded: chain 6 residue 69 THR Chi-restraints excluded: chain 6 residue 114 THR Chi-restraints excluded: chain 6 residue 156 THR Chi-restraints excluded: chain 6 residue 183 ASP Chi-restraints excluded: chain 6 residue 185 VAL Chi-restraints excluded: chain 6 residue 282 THR Chi-restraints excluded: chain 6 residue 305 ILE Chi-restraints excluded: chain 7 residue 74 VAL Chi-restraints excluded: chain 7 residue 78 VAL Chi-restraints excluded: chain 7 residue 93 VAL Chi-restraints excluded: chain 7 residue 186 SER Chi-restraints excluded: chain 7 residue 214 THR Chi-restraints excluded: chain 7 residue 240 VAL Chi-restraints excluded: chain A residue 74 VAL Chi-restraints excluded: chain A residue 132 THR Chi-restraints excluded: chain A residue 141 GLN Chi-restraints excluded: chain A residue 192 ILE Chi-restraints excluded: chain A residue 210 ASP Chi-restraints excluded: chain A residue 232 GLN Chi-restraints excluded: chain A residue 266 ASP Chi-restraints excluded: chain A residue 271 VAL Chi-restraints excluded: chain A residue 276 THR Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 141 GLN Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 193 THR Chi-restraints excluded: chain B residue 214 THR Chi-restraints excluded: chain B residue 245 LEU Chi-restraints excluded: chain B residue 271 VAL Chi-restraints excluded: chain B residue 282 THR Chi-restraints excluded: chain C residue 61 GLU Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 71 SER Chi-restraints excluded: chain C residue 114 THR Chi-restraints excluded: chain C residue 127 GLU Chi-restraints excluded: chain C residue 142 VAL Chi-restraints excluded: chain C residue 152 VAL Chi-restraints excluded: chain C residue 163 VAL Chi-restraints excluded: chain C residue 271 VAL Chi-restraints excluded: chain D residue 22 LEU Chi-restraints excluded: chain D residue 63 THR Chi-restraints excluded: chain D residue 74 VAL Chi-restraints excluded: chain D residue 78 VAL Chi-restraints excluded: chain D residue 109 THR Chi-restraints excluded: chain D residue 114 THR Chi-restraints excluded: chain D residue 152 VAL Chi-restraints excluded: chain D residue 183 ASP Chi-restraints excluded: chain D residue 202 GLN Chi-restraints excluded: chain D residue 209 HIS Chi-restraints excluded: chain D residue 270 HIS Chi-restraints excluded: chain D residue 271 VAL Chi-restraints excluded: chain D residue 277 ILE Chi-restraints excluded: chain E residue 73 SER Chi-restraints excluded: chain E residue 114 THR Chi-restraints excluded: chain E residue 290 THR Chi-restraints excluded: chain E residue 295 VAL Chi-restraints excluded: chain E residue 296 TYR Chi-restraints excluded: chain F residue 63 THR Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 93 VAL Chi-restraints excluded: chain F residue 114 THR Chi-restraints excluded: chain F residue 116 SER Chi-restraints excluded: chain F residue 130 LEU Chi-restraints excluded: chain F residue 138 LEU Chi-restraints excluded: chain F residue 185 VAL Chi-restraints excluded: chain F residue 190 LEU Chi-restraints excluded: chain F residue 222 THR Chi-restraints excluded: chain F residue 230 VAL Chi-restraints excluded: chain F residue 245 LEU Chi-restraints excluded: chain F residue 270 HIS Chi-restraints excluded: chain F residue 277 ILE Chi-restraints excluded: chain F residue 287 SER Chi-restraints excluded: chain G residue 19 LEU Chi-restraints excluded: chain G residue 50 THR Chi-restraints excluded: chain G residue 74 VAL Chi-restraints excluded: chain G residue 114 THR Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 290 THR Chi-restraints excluded: chain G residue 292 SER Chi-restraints excluded: chain G residue 295 VAL Chi-restraints excluded: chain G residue 304 VAL Chi-restraints excluded: chain H residue 52 LYS Chi-restraints excluded: chain H residue 74 VAL Chi-restraints excluded: chain H residue 138 LEU Chi-restraints excluded: chain H residue 163 VAL Chi-restraints excluded: chain H residue 194 THR Chi-restraints excluded: chain H residue 225 THR Chi-restraints excluded: chain H residue 245 LEU Chi-restraints excluded: chain H residue 250 ILE Chi-restraints excluded: chain H residue 280 GLN Chi-restraints excluded: chain H residue 282 THR Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain I residue 112 SER Chi-restraints excluded: chain I residue 114 THR Chi-restraints excluded: chain I residue 163 VAL Chi-restraints excluded: chain I residue 185 VAL Chi-restraints excluded: chain I residue 196 THR Chi-restraints excluded: chain I residue 209 HIS Chi-restraints excluded: chain I residue 282 THR Chi-restraints excluded: chain I residue 290 THR Chi-restraints excluded: chain I residue 302 VAL Chi-restraints excluded: chain J residue 41 VAL Chi-restraints excluded: chain J residue 74 VAL Chi-restraints excluded: chain J residue 114 THR Chi-restraints excluded: chain J residue 145 ASN Chi-restraints excluded: chain J residue 156 THR Chi-restraints excluded: chain J residue 163 VAL Chi-restraints excluded: chain J residue 282 THR Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain K residue 23 ASP Chi-restraints excluded: chain K residue 36 SER Chi-restraints excluded: chain K residue 37 VAL Chi-restraints excluded: chain K residue 63 THR Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain K residue 74 VAL Chi-restraints excluded: chain K residue 114 THR Chi-restraints excluded: chain K residue 155 GLN Chi-restraints excluded: chain K residue 183 ASP Chi-restraints excluded: chain K residue 240 VAL Chi-restraints excluded: chain K residue 245 LEU Chi-restraints excluded: chain K residue 250 ILE Chi-restraints excluded: chain K residue 282 THR Chi-restraints excluded: chain K residue 296 TYR Chi-restraints excluded: chain L residue 23 ASP Chi-restraints excluded: chain L residue 41 VAL Chi-restraints excluded: chain L residue 65 SER Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain L residue 138 LEU Chi-restraints excluded: chain L residue 141 GLN Chi-restraints excluded: chain L residue 142 VAL Chi-restraints excluded: chain L residue 143 TYR Chi-restraints excluded: chain L residue 163 VAL Chi-restraints excluded: chain L residue 212 MET Chi-restraints excluded: chain L residue 222 THR Chi-restraints excluded: chain M residue 45 MET Chi-restraints excluded: chain M residue 79 ASN Chi-restraints excluded: chain M residue 96 SER Chi-restraints excluded: chain M residue 102 VAL Chi-restraints excluded: chain M residue 156 THR Chi-restraints excluded: chain M residue 183 ASP Chi-restraints excluded: chain M residue 245 LEU Chi-restraints excluded: chain M residue 287 SER Chi-restraints excluded: chain N residue 19 LEU Chi-restraints excluded: chain N residue 23 ASP Chi-restraints excluded: chain N residue 33 ILE Chi-restraints excluded: chain N residue 78 VAL Chi-restraints excluded: chain N residue 156 THR Chi-restraints excluded: chain N residue 157 ASN Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 196 THR Chi-restraints excluded: chain N residue 282 THR Chi-restraints excluded: chain N residue 284 ASN Chi-restraints excluded: chain N residue 289 LEU Chi-restraints excluded: chain O residue 37 VAL Chi-restraints excluded: chain O residue 57 ILE Chi-restraints excluded: chain O residue 92 THR Chi-restraints excluded: chain O residue 100 SER Chi-restraints excluded: chain O residue 141 GLN Chi-restraints excluded: chain O residue 240 VAL Chi-restraints excluded: chain O residue 293 GLU Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain P residue 74 VAL Chi-restraints excluded: chain P residue 79 ASN Chi-restraints excluded: chain P residue 114 THR Chi-restraints excluded: chain P residue 183 ASP Chi-restraints excluded: chain P residue 209 HIS Chi-restraints excluded: chain P residue 210 ASP Chi-restraints excluded: chain P residue 230 VAL Chi-restraints excluded: chain P residue 271 VAL Chi-restraints excluded: chain P residue 273 GLN Chi-restraints excluded: chain P residue 287 SER Chi-restraints excluded: chain P residue 290 THR Chi-restraints excluded: chain P residue 291 ILE Chi-restraints excluded: chain P residue 304 VAL Chi-restraints excluded: chain Q residue 74 VAL Chi-restraints excluded: chain Q residue 114 THR Chi-restraints excluded: chain Q residue 140 ASN Chi-restraints excluded: chain Q residue 141 GLN Chi-restraints excluded: chain Q residue 145 ASN Chi-restraints excluded: chain Q residue 161 THR Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 193 THR Chi-restraints excluded: chain Q residue 196 THR Chi-restraints excluded: chain Q residue 223 LEU Chi-restraints excluded: chain Q residue 291 ILE Chi-restraints excluded: chain Q residue 295 VAL Chi-restraints excluded: chain Q residue 304 VAL Chi-restraints excluded: chain R residue 23 ASP Chi-restraints excluded: chain R residue 185 VAL Chi-restraints excluded: chain R residue 196 THR Chi-restraints excluded: chain R residue 211 ASN Chi-restraints excluded: chain R residue 282 THR Chi-restraints excluded: chain R residue 292 SER Chi-restraints excluded: chain S residue 74 VAL Chi-restraints excluded: chain S residue 83 ASN Chi-restraints excluded: chain S residue 84 THR Chi-restraints excluded: chain S residue 112 SER Chi-restraints excluded: chain S residue 114 THR Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 138 LEU Chi-restraints excluded: chain S residue 141 GLN Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 190 LEU Chi-restraints excluded: chain S residue 214 THR Chi-restraints excluded: chain S residue 282 THR Chi-restraints excluded: chain S residue 287 SER Chi-restraints excluded: chain T residue 19 LEU Chi-restraints excluded: chain T residue 133 VAL Chi-restraints excluded: chain T residue 152 VAL Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 185 VAL Chi-restraints excluded: chain T residue 214 THR Chi-restraints excluded: chain T residue 245 LEU Chi-restraints excluded: chain U residue 41 VAL Chi-restraints excluded: chain U residue 74 VAL Chi-restraints excluded: chain U residue 132 THR Chi-restraints excluded: chain U residue 216 THR Chi-restraints excluded: chain U residue 245 LEU Chi-restraints excluded: chain U residue 260 MET Chi-restraints excluded: chain U residue 270 HIS Chi-restraints excluded: chain U residue 282 THR Chi-restraints excluded: chain U residue 304 VAL Chi-restraints excluded: chain V residue 41 VAL Chi-restraints excluded: chain V residue 73 SER Chi-restraints excluded: chain V residue 114 THR Chi-restraints excluded: chain V residue 143 TYR Chi-restraints excluded: chain V residue 152 VAL Chi-restraints excluded: chain V residue 161 THR Chi-restraints excluded: chain V residue 240 VAL Chi-restraints excluded: chain V residue 260 MET Chi-restraints excluded: chain V residue 282 THR Chi-restraints excluded: chain V residue 303 SER Chi-restraints excluded: chain W residue 41 VAL Chi-restraints excluded: chain W residue 55 SER Chi-restraints excluded: chain W residue 69 THR Chi-restraints excluded: chain W residue 102 VAL Chi-restraints excluded: chain W residue 152 VAL Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 183 ASP Chi-restraints excluded: chain W residue 194 THR Chi-restraints excluded: chain W residue 214 THR Chi-restraints excluded: chain W residue 223 LEU Chi-restraints excluded: chain W residue 224 VAL Chi-restraints excluded: chain W residue 245 LEU Chi-restraints excluded: chain W residue 282 THR Chi-restraints excluded: chain W residue 296 TYR Chi-restraints excluded: chain X residue 29 ILE Chi-restraints excluded: chain X residue 118 GLU Chi-restraints excluded: chain X residue 156 THR Chi-restraints excluded: chain X residue 212 MET Chi-restraints excluded: chain X residue 214 THR Chi-restraints excluded: chain X residue 233 THR Chi-restraints excluded: chain X residue 285 ILE Chi-restraints excluded: chain X residue 295 VAL Chi-restraints excluded: chain Y residue 32 ILE Chi-restraints excluded: chain Y residue 79 ASN Chi-restraints excluded: chain Y residue 100 SER Chi-restraints excluded: chain Y residue 138 LEU Chi-restraints excluded: chain Y residue 183 ASP Chi-restraints excluded: chain Y residue 245 LEU Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 63 THR Chi-restraints excluded: chain Z residue 65 SER Chi-restraints excluded: chain Z residue 74 VAL Chi-restraints excluded: chain Z residue 79 ASN Chi-restraints excluded: chain Z residue 93 VAL Chi-restraints excluded: chain Z residue 152 VAL Chi-restraints excluded: chain Z residue 163 VAL Chi-restraints excluded: chain Z residue 185 VAL Chi-restraints excluded: chain Z residue 223 LEU Chi-restraints excluded: chain Z residue 230 VAL Chi-restraints excluded: chain a residue 19 LEU Chi-restraints excluded: chain a residue 50 THR Chi-restraints excluded: chain a residue 74 VAL Chi-restraints excluded: chain a residue 83 ASN Chi-restraints excluded: chain a residue 114 THR Chi-restraints excluded: chain a residue 141 GLN Chi-restraints excluded: chain a residue 152 VAL Chi-restraints excluded: chain a residue 154 GLN Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain a residue 248 SER Chi-restraints excluded: chain a residue 260 MET Chi-restraints excluded: chain b residue 23 ASP Chi-restraints excluded: chain b residue 65 SER Chi-restraints excluded: chain b residue 79 ASN Chi-restraints excluded: chain b residue 83 ASN Chi-restraints excluded: chain b residue 109 THR Chi-restraints excluded: chain b residue 152 VAL Chi-restraints excluded: chain b residue 156 THR Chi-restraints excluded: chain b residue 183 ASP Chi-restraints excluded: chain b residue 275 GLN Chi-restraints excluded: chain b residue 282 THR Chi-restraints excluded: chain c residue 62 GLU Chi-restraints excluded: chain c residue 74 VAL Chi-restraints excluded: chain c residue 79 ASN Chi-restraints excluded: chain c residue 93 VAL Chi-restraints excluded: chain c residue 143 TYR Chi-restraints excluded: chain c residue 183 ASP Chi-restraints excluded: chain c residue 214 THR Chi-restraints excluded: chain c residue 282 THR Chi-restraints excluded: chain c residue 291 ILE Chi-restraints excluded: chain c residue 297 GLN Chi-restraints excluded: chain d residue 23 ASP Chi-restraints excluded: chain d residue 41 VAL Chi-restraints excluded: chain d residue 114 THR Chi-restraints excluded: chain d residue 142 VAL Chi-restraints excluded: chain d residue 163 VAL Chi-restraints excluded: chain d residue 212 MET Chi-restraints excluded: chain d residue 245 LEU Chi-restraints excluded: chain d residue 260 MET Chi-restraints excluded: chain d residue 282 THR Chi-restraints excluded: chain d residue 291 ILE Chi-restraints excluded: chain e residue 28 LEU Chi-restraints excluded: chain e residue 70 LEU Chi-restraints excluded: chain e residue 79 ASN Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain e residue 93 VAL Chi-restraints excluded: chain e residue 196 THR Chi-restraints excluded: chain e residue 214 THR Chi-restraints excluded: chain e residue 245 LEU Chi-restraints excluded: chain e residue 269 SER Chi-restraints excluded: chain e residue 282 THR Chi-restraints excluded: chain e residue 289 LEU Chi-restraints excluded: chain f residue 27 ILE Chi-restraints excluded: chain f residue 74 VAL Chi-restraints excluded: chain f residue 102 VAL Chi-restraints excluded: chain f residue 133 VAL Chi-restraints excluded: chain f residue 154 GLN Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain f residue 277 ILE Chi-restraints excluded: chain f residue 303 SER Chi-restraints excluded: chain f residue 305 ILE Chi-restraints excluded: chain g residue 63 THR Chi-restraints excluded: chain g residue 79 ASN Chi-restraints excluded: chain g residue 100 SER Chi-restraints excluded: chain g residue 141 GLN Chi-restraints excluded: chain g residue 209 HIS Chi-restraints excluded: chain g residue 285 ILE Chi-restraints excluded: chain h residue 32 ILE Chi-restraints excluded: chain h residue 92 THR Chi-restraints excluded: chain h residue 140 ASN Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 230 VAL Chi-restraints excluded: chain h residue 282 THR Chi-restraints excluded: chain h residue 291 ILE Chi-restraints excluded: chain h residue 295 VAL Chi-restraints excluded: chain h residue 304 VAL Chi-restraints excluded: chain i residue 32 ILE Chi-restraints excluded: chain i residue 62 GLU Chi-restraints excluded: chain i residue 65 SER Chi-restraints excluded: chain i residue 74 VAL Chi-restraints excluded: chain i residue 83 ASN Chi-restraints excluded: chain i residue 142 VAL Chi-restraints excluded: chain i residue 163 VAL Chi-restraints excluded: chain i residue 196 THR Chi-restraints excluded: chain i residue 214 THR Chi-restraints excluded: chain i residue 271 VAL Chi-restraints excluded: chain i residue 282 THR Chi-restraints excluded: chain i residue 291 ILE Chi-restraints excluded: chain i residue 303 SER Chi-restraints excluded: chain j residue 83 ASN Chi-restraints excluded: chain j residue 102 VAL Chi-restraints excluded: chain j residue 114 THR Chi-restraints excluded: chain j residue 163 VAL Chi-restraints excluded: chain j residue 183 ASP Chi-restraints excluded: chain j residue 185 VAL Chi-restraints excluded: chain j residue 192 ILE Chi-restraints excluded: chain j residue 276 THR Chi-restraints excluded: chain j residue 279 ILE Chi-restraints excluded: chain j residue 282 THR Chi-restraints excluded: chain j residue 290 THR Chi-restraints excluded: chain j residue 291 ILE Chi-restraints excluded: chain j residue 292 SER Chi-restraints excluded: chain k residue 50 THR Chi-restraints excluded: chain k residue 71 SER Chi-restraints excluded: chain k residue 102 VAL Chi-restraints excluded: chain k residue 152 VAL Chi-restraints excluded: chain k residue 214 THR Chi-restraints excluded: chain k residue 277 ILE Chi-restraints excluded: chain k residue 278 THR Chi-restraints excluded: chain k residue 282 THR Chi-restraints excluded: chain k residue 287 SER Chi-restraints excluded: chain k residue 304 VAL Chi-restraints excluded: chain l residue 41 VAL Chi-restraints excluded: chain l residue 114 THR Chi-restraints excluded: chain l residue 237 THR Chi-restraints excluded: chain l residue 240 VAL Chi-restraints excluded: chain l residue 289 LEU Chi-restraints excluded: chain m residue 83 ASN Chi-restraints excluded: chain m residue 96 SER Chi-restraints excluded: chain m residue 114 THR Chi-restraints excluded: chain m residue 133 VAL Chi-restraints excluded: chain m residue 142 VAL Chi-restraints excluded: chain m residue 183 ASP Chi-restraints excluded: chain m residue 245 LEU Chi-restraints excluded: chain m residue 257 ILE Chi-restraints excluded: chain n residue 23 ASP Chi-restraints excluded: chain n residue 63 THR Chi-restraints excluded: chain n residue 152 VAL Chi-restraints excluded: chain n residue 163 VAL Chi-restraints excluded: chain n residue 245 LEU Chi-restraints excluded: chain n residue 279 ILE Chi-restraints excluded: chain n residue 287 SER Chi-restraints excluded: chain o residue 23 ASP Chi-restraints excluded: chain o residue 50 THR Chi-restraints excluded: chain o residue 69 THR Chi-restraints excluded: chain o residue 70 LEU Chi-restraints excluded: chain o residue 79 ASN Chi-restraints excluded: chain o residue 202 GLN Chi-restraints excluded: chain o residue 289 LEU Chi-restraints excluded: chain p residue 27 ILE Chi-restraints excluded: chain p residue 32 ILE Chi-restraints excluded: chain p residue 47 LEU Chi-restraints excluded: chain p residue 101 SER Chi-restraints excluded: chain p residue 138 LEU Chi-restraints excluded: chain p residue 152 VAL Chi-restraints excluded: chain p residue 271 VAL Chi-restraints excluded: chain p residue 295 VAL Chi-restraints excluded: chain q residue 23 ASP Chi-restraints excluded: chain q residue 32 ILE Chi-restraints excluded: chain q residue 41 VAL Chi-restraints excluded: chain q residue 45 MET Chi-restraints excluded: chain q residue 74 VAL Chi-restraints excluded: chain q residue 114 THR Chi-restraints excluded: chain q residue 133 VAL Chi-restraints excluded: chain q residue 156 THR Chi-restraints excluded: chain q residue 163 VAL Chi-restraints excluded: chain q residue 183 ASP Chi-restraints excluded: chain q residue 185 VAL Chi-restraints excluded: chain q residue 245 LEU Chi-restraints excluded: chain q residue 282 THR Chi-restraints excluded: chain q residue 296 TYR Chi-restraints excluded: chain q residue 304 VAL Chi-restraints excluded: chain r residue 32 ILE Chi-restraints excluded: chain r residue 74 VAL Chi-restraints excluded: chain r residue 114 THR Chi-restraints excluded: chain r residue 133 VAL Chi-restraints excluded: chain r residue 142 VAL Chi-restraints excluded: chain r residue 156 THR Chi-restraints excluded: chain r residue 163 VAL Chi-restraints excluded: chain r residue 185 VAL Chi-restraints excluded: chain r residue 243 ASP Chi-restraints excluded: chain r residue 245 LEU Chi-restraints excluded: chain r residue 285 ILE Chi-restraints excluded: chain r residue 303 SER Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 56 THR Chi-restraints excluded: chain s residue 74 VAL Chi-restraints excluded: chain s residue 116 SER Chi-restraints excluded: chain s residue 141 GLN Chi-restraints excluded: chain s residue 156 THR Chi-restraints excluded: chain s residue 163 VAL Chi-restraints excluded: chain s residue 183 ASP Chi-restraints excluded: chain s residue 185 VAL Chi-restraints excluded: chain s residue 207 LEU Chi-restraints excluded: chain s residue 282 THR Chi-restraints excluded: chain s residue 291 ILE Chi-restraints excluded: chain t residue 32 ILE Chi-restraints excluded: chain t residue 74 VAL Chi-restraints excluded: chain t residue 145 ASN Chi-restraints excluded: chain t residue 152 VAL Chi-restraints excluded: chain t residue 163 VAL Chi-restraints excluded: chain t residue 183 ASP Chi-restraints excluded: chain t residue 190 LEU Chi-restraints excluded: chain t residue 245 LEU Chi-restraints excluded: chain t residue 282 THR Chi-restraints excluded: chain u residue 36 SER Chi-restraints excluded: chain u residue 41 VAL Chi-restraints excluded: chain u residue 56 THR Chi-restraints excluded: chain u residue 74 VAL Chi-restraints excluded: chain u residue 79 ASN Chi-restraints excluded: chain u residue 137 GLU Chi-restraints excluded: chain u residue 143 TYR Chi-restraints excluded: chain u residue 163 VAL Chi-restraints excluded: chain u residue 250 ILE Chi-restraints excluded: chain v residue 19 LEU Chi-restraints excluded: chain v residue 41 VAL Chi-restraints excluded: chain v residue 54 LYS Chi-restraints excluded: chain v residue 74 VAL Chi-restraints excluded: chain v residue 79 ASN Chi-restraints excluded: chain v residue 92 THR Chi-restraints excluded: chain v residue 183 ASP Chi-restraints excluded: chain v residue 212 MET Chi-restraints excluded: chain v residue 245 LEU Chi-restraints excluded: chain v residue 250 ILE Chi-restraints excluded: chain v residue 267 LEU Chi-restraints excluded: chain v residue 282 THR Chi-restraints excluded: chain v residue 287 SER Chi-restraints excluded: chain v residue 296 TYR Chi-restraints excluded: chain v residue 305 ILE Chi-restraints excluded: chain w residue 23 ASP Chi-restraints excluded: chain w residue 43 ILE Chi-restraints excluded: chain w residue 54 LYS Chi-restraints excluded: chain w residue 79 ASN Chi-restraints excluded: chain w residue 96 SER Chi-restraints excluded: chain w residue 153 ASN Chi-restraints excluded: chain w residue 155 GLN Chi-restraints excluded: chain w residue 163 VAL Chi-restraints excluded: chain w residue 243 ASP Chi-restraints excluded: chain w residue 287 SER Chi-restraints excluded: chain x residue 23 ASP Chi-restraints excluded: chain x residue 69 THR Chi-restraints excluded: chain x residue 152 VAL Chi-restraints excluded: chain x residue 157 ASN Chi-restraints excluded: chain x residue 285 ILE Chi-restraints excluded: chain y residue 38 LEU Chi-restraints excluded: chain y residue 78 VAL Chi-restraints excluded: chain y residue 138 LEU Chi-restraints excluded: chain y residue 163 VAL Chi-restraints excluded: chain y residue 167 ASN Chi-restraints excluded: chain y residue 230 VAL Chi-restraints excluded: chain y residue 261 ILE Chi-restraints excluded: chain y residue 278 THR Chi-restraints excluded: chain y residue 284 ASN Chi-restraints excluded: chain z residue 37 VAL Chi-restraints excluded: chain z residue 84 THR Chi-restraints excluded: chain z residue 140 ASN Chi-restraints excluded: chain z residue 230 VAL Chi-restraints excluded: chain z residue 282 THR Chi-restraints excluded: chain z residue 287 SER Chi-restraints excluded: chain z residue 290 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1001 optimal weight: 1.9990 chunk 646 optimal weight: 3.9990 chunk 967 optimal weight: 2.9990 chunk 487 optimal weight: 0.6980 chunk 318 optimal weight: 5.9990 chunk 313 optimal weight: 0.9990 chunk 1029 optimal weight: 0.6980 chunk 1103 optimal weight: 2.9990 chunk 800 optimal weight: 8.9990 chunk 150 optimal weight: 0.0970 chunk 1272 optimal weight: 0.4980 overall best weight: 0.5980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 273 GLN 2 297 GLN 3 145 ASN ** A 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 79 ASN ** E 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 155 GLN E 270 HIS ** H 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 280 GLN I 153 ASN ** K 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 141 GLN ** P 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 145 ASN ** R 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 202 GLN Z 297 GLN ** a 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 51 GLN ** g 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 153 ASN ** k 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 51 GLN ** q 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 160 GLN ** s 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 153 ASN x 157 ASN ** x 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 297 GLN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8242 moved from start: 0.2565 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 134340 Z= 0.174 Angle : 0.580 12.555 184800 Z= 0.297 Chirality : 0.047 0.236 22500 Planarity : 0.004 0.055 23040 Dihedral : 4.317 34.333 18663 Min Nonbonded Distance : 2.018 Molprobity Statistics. All-atom Clashscore : 10.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.43 % Favored : 94.57 % Rotamer: Outliers : 3.99 % Allowed : 20.36 % Favored : 75.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.50 (0.07), residues: 17100 helix: 1.65 (0.07), residues: 5148 sheet: 0.02 (0.07), residues: 5556 loop : -2.38 (0.07), residues: 6396 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP 0 88 HIS 0.005 0.001 HIS Y 270 PHE 0.041 0.002 PHE g 48 TYR 0.032 0.001 TYR f 40 ARG 0.007 0.001 ARG 6 85 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34200 Ramachandran restraints generated. 17100 Oldfield, 0 Emsley, 17100 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34200 Ramachandran restraints generated. 17100 Oldfield, 0 Emsley, 17100 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2629 residues out of total 14640 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 584 poor density : 2045 time to evaluate : 10.438 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: 0 52 LYS cc_start: 0.9145 (tppp) cc_final: 0.8637 (tppp) REVERT: 0 88 TRP cc_start: 0.7901 (p-90) cc_final: 0.7633 (p-90) REVERT: 0 127 GLU cc_start: 0.8286 (mm-30) cc_final: 0.7882 (mm-30) REVERT: 0 153 ASN cc_start: 0.7559 (t0) cc_final: 0.7283 (t0) REVERT: 0 210 ASP cc_start: 0.6577 (p0) cc_final: 0.5887 (p0) REVERT: 0 293 GLU cc_start: 0.8578 (mp0) cc_final: 0.8232 (mp0) REVERT: 1 274 TYR cc_start: 0.8853 (m-80) cc_final: 0.8420 (m-80) REVERT: 2 61 GLU cc_start: 0.9046 (tm-30) cc_final: 0.8763 (tm-30) REVERT: 2 153 ASN cc_start: 0.8161 (t0) cc_final: 0.7684 (t0) REVERT: 3 59 LYS cc_start: 0.8930 (mmtm) cc_final: 0.8490 (mmtp) REVERT: 3 137 GLU cc_start: 0.8593 (mp0) cc_final: 0.8186 (mp0) REVERT: 3 297 GLN cc_start: 0.8127 (mm-40) cc_final: 0.7919 (mm110) REVERT: 4 59 LYS cc_start: 0.8809 (tppt) cc_final: 0.8556 (tppt) REVERT: 5 118 GLU cc_start: 0.8065 (mm-30) cc_final: 0.7705 (mp0) REVERT: 6 47 LEU cc_start: 0.8553 (mt) cc_final: 0.8307 (tp) REVERT: 6 153 ASN cc_start: 0.8014 (t0) cc_final: 0.7706 (t0) REVERT: 7 120 ILE cc_start: 0.8707 (mm) cc_final: 0.8045 (tt) REVERT: A 54 LYS cc_start: 0.8962 (tttt) cc_final: 0.8725 (tttm) REVERT: A 59 LYS cc_start: 0.8606 (tptp) cc_final: 0.8226 (tptm) REVERT: A 122 TYR cc_start: 0.8739 (m-80) cc_final: 0.8336 (m-80) REVERT: A 202 GLN cc_start: 0.9042 (mm-40) cc_final: 0.8402 (mm-40) REVERT: B 76 TYR cc_start: 0.8282 (t80) cc_final: 0.7503 (t80) REVERT: B 145 ASN cc_start: 0.6343 (m110) cc_final: 0.4906 (m110) REVERT: B 190 LEU cc_start: 0.8938 (OUTLIER) cc_final: 0.8615 (pt) REVERT: B 212 MET cc_start: 0.7721 (ttp) cc_final: 0.7500 (ttp) REVERT: B 222 THR cc_start: 0.7899 (m) cc_final: 0.7678 (p) REVERT: B 245 LEU cc_start: 0.8778 (OUTLIER) cc_final: 0.8432 (pp) REVERT: B 297 GLN cc_start: 0.8171 (pm20) cc_final: 0.7916 (pm20) REVERT: C 54 LYS cc_start: 0.8576 (tttt) cc_final: 0.8359 (tttm) REVERT: C 122 TYR cc_start: 0.8535 (m-80) cc_final: 0.8195 (m-80) REVERT: C 127 GLU cc_start: 0.7972 (OUTLIER) cc_final: 0.7687 (mm-30) REVERT: C 212 MET cc_start: 0.7295 (ttt) cc_final: 0.7065 (ptt) REVERT: C 294 TYR cc_start: 0.7655 (t80) cc_final: 0.7368 (t80) REVERT: D 52 LYS cc_start: 0.8901 (mmmm) cc_final: 0.8332 (mtpt) REVERT: D 88 TRP cc_start: 0.8329 (p-90) cc_final: 0.8026 (p-90) REVERT: E 45 MET cc_start: 0.7923 (ttm) cc_final: 0.7632 (ttm) REVERT: F 212 MET cc_start: 0.7992 (tpp) cc_final: 0.7792 (mmt) REVERT: F 293 GLU cc_start: 0.8784 (mm-30) cc_final: 0.8522 (mm-30) REVERT: G 118 GLU cc_start: 0.8183 (mm-30) cc_final: 0.7849 (mm-30) REVERT: H 51 GLN cc_start: 0.8371 (tp40) cc_final: 0.8004 (mm110) REVERT: H 58 ASN cc_start: 0.8726 (t0) cc_final: 0.8461 (t0) REVERT: I 124 ASN cc_start: 0.8135 (t0) cc_final: 0.7502 (t0) REVERT: J 202 GLN cc_start: 0.8256 (tm-30) cc_final: 0.8038 (tm-30) REVERT: K 59 LYS cc_start: 0.8621 (mmtp) cc_final: 0.8266 (mmtt) REVERT: K 245 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8631 (pp) REVERT: K 296 TYR cc_start: 0.8584 (OUTLIER) cc_final: 0.8021 (t80) REVERT: L 52 LYS cc_start: 0.8630 (tppp) cc_final: 0.8196 (tptt) REVERT: L 59 LYS cc_start: 0.9002 (tppt) cc_final: 0.8768 (tppp) REVERT: L 137 GLU cc_start: 0.8464 (mp0) cc_final: 0.8088 (mp0) REVERT: L 260 MET cc_start: 0.8572 (ttm) cc_final: 0.8266 (ttm) REVERT: M 40 TYR cc_start: 0.7862 (t80) cc_final: 0.7642 (t80) REVERT: M 243 ASP cc_start: 0.9319 (t70) cc_final: 0.9111 (t70) REVERT: M 245 LEU cc_start: 0.9037 (OUTLIER) cc_final: 0.8688 (pp) REVERT: M 260 MET cc_start: 0.8868 (ttt) cc_final: 0.8571 (ttt) REVERT: N 238 TYR cc_start: 0.8683 (p90) cc_final: 0.8268 (p90) REVERT: N 277 ILE cc_start: 0.9255 (mm) cc_final: 0.9028 (mt) REVERT: O 57 ILE cc_start: 0.9033 (OUTLIER) cc_final: 0.8778 (mp) REVERT: O 293 GLU cc_start: 0.8048 (OUTLIER) cc_final: 0.6553 (mp0) REVERT: P 92 THR cc_start: 0.9099 (p) cc_final: 0.8791 (p) REVERT: P 273 GLN cc_start: 0.8855 (OUTLIER) cc_final: 0.8253 (tt0) REVERT: Q 52 LYS cc_start: 0.8725 (tppp) cc_final: 0.8240 (mmtt) REVERT: Q 76 TYR cc_start: 0.8735 (t80) cc_final: 0.8441 (t80) REVERT: Q 137 GLU cc_start: 0.8648 (mp0) cc_final: 0.8328 (mp0) REVERT: Q 145 ASN cc_start: 0.8181 (OUTLIER) cc_final: 0.7860 (m-40) REVERT: Q 274 TYR cc_start: 0.8243 (m-80) cc_final: 0.7849 (m-80) REVERT: R 62 GLU cc_start: 0.8871 (tp30) cc_final: 0.8433 (tp30) REVERT: R 111 ILE cc_start: 0.7589 (OUTLIER) cc_final: 0.7342 (tp) REVERT: R 170 TYR cc_start: 0.8983 (m-80) cc_final: 0.8497 (m-80) REVERT: R 206 PHE cc_start: 0.8441 (p90) cc_final: 0.8105 (m-10) REVERT: R 211 ASN cc_start: 0.8134 (OUTLIER) cc_final: 0.7569 (m110) REVERT: R 212 MET cc_start: 0.7697 (mmm) cc_final: 0.7476 (mmm) REVERT: R 226 TYR cc_start: 0.8373 (m-80) cc_final: 0.7992 (m-80) REVERT: R 229 PHE cc_start: 0.8028 (m-80) cc_final: 0.7689 (m-10) REVERT: R 243 ASP cc_start: 0.9097 (t0) cc_final: 0.8770 (t0) REVERT: R 245 LEU cc_start: 0.9112 (mm) cc_final: 0.8614 (pp) REVERT: S 52 LYS cc_start: 0.8574 (tppp) cc_final: 0.8330 (mmtt) REVERT: S 137 GLU cc_start: 0.7653 (mp0) cc_final: 0.7254 (mp0) REVERT: S 153 ASN cc_start: 0.8882 (t0) cc_final: 0.8608 (t0) REVERT: T 212 MET cc_start: 0.8340 (tmm) cc_final: 0.8014 (tmm) REVERT: T 245 LEU cc_start: 0.9155 (OUTLIER) cc_final: 0.8760 (pp) REVERT: U 54 LYS cc_start: 0.8339 (ttpt) cc_final: 0.7444 (tptt) REVERT: U 164 TYR cc_start: 0.8074 (p90) cc_final: 0.7571 (p90) REVERT: U 212 MET cc_start: 0.7490 (tpt) cc_final: 0.6688 (ptt) REVERT: U 227 TYR cc_start: 0.7547 (m-80) cc_final: 0.7195 (m-10) REVERT: V 40 TYR cc_start: 0.8081 (t80) cc_final: 0.7615 (t80) REVERT: V 58 ASN cc_start: 0.8228 (t0) cc_final: 0.7771 (t0) REVERT: V 62 GLU cc_start: 0.6722 (mt-10) cc_final: 0.6476 (mt-10) REVERT: V 153 ASN cc_start: 0.8525 (p0) cc_final: 0.8257 (p0) REVERT: V 163 VAL cc_start: 0.9047 (m) cc_final: 0.8792 (t) REVERT: W 183 ASP cc_start: 0.7641 (OUTLIER) cc_final: 0.7162 (p0) REVERT: W 260 MET cc_start: 0.8627 (ttt) cc_final: 0.8337 (ttt) REVERT: X 218 ASN cc_start: 0.5764 (t0) cc_final: 0.5514 (m-40) REVERT: Y 52 LYS cc_start: 0.9073 (tppp) cc_final: 0.8808 (mmmm) REVERT: Y 79 ASN cc_start: 0.7083 (OUTLIER) cc_final: 0.6708 (p0) REVERT: Y 85 ARG cc_start: 0.7775 (mmm-85) cc_final: 0.7416 (mmt180) REVERT: Y 137 GLU cc_start: 0.8439 (mp0) cc_final: 0.8057 (mp0) REVERT: Y 275 GLN cc_start: 0.7086 (mt0) cc_final: 0.6674 (mt0) REVERT: Z 204 TYR cc_start: 0.8466 (m-80) cc_final: 0.8255 (m-10) REVERT: Z 305 ILE cc_start: 0.8466 (tp) cc_final: 0.8209 (tp) REVERT: a 79 ASN cc_start: 0.7637 (OUTLIER) cc_final: 0.7342 (p0) REVERT: a 273 GLN cc_start: 0.8978 (tt0) cc_final: 0.8700 (tp-100) REVERT: b 52 LYS cc_start: 0.9050 (tppp) cc_final: 0.8705 (ttpt) REVERT: b 209 HIS cc_start: 0.8199 (m-70) cc_final: 0.7098 (t-170) REVERT: c 79 ASN cc_start: 0.8310 (OUTLIER) cc_final: 0.7373 (p0) REVERT: c 181 LYS cc_start: 0.8144 (mptt) cc_final: 0.7899 (mmtm) REVERT: c 182 ILE cc_start: 0.8546 (mm) cc_final: 0.8338 (mt) REVERT: d 61 GLU cc_start: 0.8224 (tm-30) cc_final: 0.7938 (tm-30) REVERT: d 124 ASN cc_start: 0.8410 (t0) cc_final: 0.7913 (t0) REVERT: d 137 GLU cc_start: 0.8456 (mp0) cc_final: 0.8182 (mp0) REVERT: e 40 TYR cc_start: 0.3479 (t80) cc_final: 0.3202 (t80) REVERT: e 137 GLU cc_start: 0.8096 (pm20) cc_final: 0.7718 (pm20) REVERT: e 212 MET cc_start: 0.8360 (ttp) cc_final: 0.7645 (ttp) REVERT: f 54 LYS cc_start: 0.8586 (tppt) cc_final: 0.8311 (tppt) REVERT: f 124 ASN cc_start: 0.8715 (t0) cc_final: 0.8161 (t0) REVERT: f 172 LEU cc_start: 0.8674 (mt) cc_final: 0.8459 (tt) REVERT: g 33 ILE cc_start: 0.7101 (mm) cc_final: 0.6620 (mm) REVERT: g 89 ILE cc_start: 0.8817 (mt) cc_final: 0.8612 (mt) REVERT: g 103 GLU cc_start: 0.8470 (mm-30) cc_final: 0.8073 (mm-30) REVERT: g 165 TYR cc_start: 0.8349 (m-80) cc_final: 0.8135 (m-80) REVERT: g 212 MET cc_start: 0.7868 (tmm) cc_final: 0.7523 (tmm) REVERT: h 59 LYS cc_start: 0.8209 (tptt) cc_final: 0.7893 (tptt) REVERT: h 170 TYR cc_start: 0.8443 (m-80) cc_final: 0.8207 (m-80) REVERT: h 210 ASP cc_start: 0.8195 (m-30) cc_final: 0.7783 (m-30) REVERT: h 212 MET cc_start: 0.8461 (tmm) cc_final: 0.8036 (tmm) REVERT: i 196 THR cc_start: 0.8991 (OUTLIER) cc_final: 0.8644 (p) REVERT: i 212 MET cc_start: 0.8235 (ttt) cc_final: 0.7749 (tpp) REVERT: i 223 LEU cc_start: 0.8562 (mt) cc_final: 0.8044 (pp) REVERT: i 273 GLN cc_start: 0.8569 (tt0) cc_final: 0.8214 (tt0) REVERT: j 59 LYS cc_start: 0.8146 (tppt) cc_final: 0.7929 (tppt) REVERT: j 62 GLU cc_start: 0.7815 (mt-10) cc_final: 0.7381 (mt-10) REVERT: j 124 ASN cc_start: 0.6945 (t0) cc_final: 0.6665 (t0) REVERT: j 167 ASN cc_start: 0.8543 (p0) cc_final: 0.8270 (p0) REVERT: j 212 MET cc_start: 0.7861 (ttp) cc_final: 0.7507 (ttp) REVERT: k 61 GLU cc_start: 0.8795 (tm-30) cc_final: 0.8212 (tm-30) REVERT: k 83 ASN cc_start: 0.8707 (p0) cc_final: 0.8392 (p0) REVERT: k 137 GLU cc_start: 0.8177 (mp0) cc_final: 0.7797 (mp0) REVERT: k 164 TYR cc_start: 0.8447 (p90) cc_final: 0.8180 (p90) REVERT: k 196 THR cc_start: 0.9071 (m) cc_final: 0.8856 (p) REVERT: l 103 GLU cc_start: 0.7646 (tt0) cc_final: 0.7369 (tt0) REVERT: l 212 MET cc_start: 0.8551 (tmm) cc_final: 0.8089 (tpt) REVERT: m 52 LYS cc_start: 0.8998 (tttt) cc_final: 0.8644 (tttt) REVERT: m 181 LYS cc_start: 0.8554 (mtpp) cc_final: 0.8278 (mtmm) REVERT: m 212 MET cc_start: 0.9024 (tpp) cc_final: 0.8783 (tpt) REVERT: m 267 LEU cc_start: 0.9100 (tp) cc_final: 0.8833 (tp) REVERT: n 70 LEU cc_start: 0.9084 (OUTLIER) cc_final: 0.8778 (tp) REVERT: n 137 GLU cc_start: 0.7778 (tp30) cc_final: 0.7488 (tp30) REVERT: n 210 ASP cc_start: 0.8277 (m-30) cc_final: 0.7900 (m-30) REVERT: n 212 MET cc_start: 0.8542 (tmm) cc_final: 0.8266 (tmm) REVERT: o 210 ASP cc_start: 0.7748 (m-30) cc_final: 0.7277 (m-30) REVERT: o 297 GLN cc_start: 0.8586 (pp30) cc_final: 0.7838 (pp30) REVERT: o 299 GLU cc_start: 0.8464 (pm20) cc_final: 0.8135 (pm20) REVERT: p 47 LEU cc_start: 0.8468 (OUTLIER) cc_final: 0.8174 (tt) REVERT: q 52 LYS cc_start: 0.9138 (tppt) cc_final: 0.8877 (mmtp) REVERT: q 153 ASN cc_start: 0.8246 (t0) cc_final: 0.7943 (t0) REVERT: r 181 LYS cc_start: 0.8545 (mmtm) cc_final: 0.8146 (mmtm) REVERT: s 212 MET cc_start: 0.8500 (ttp) cc_final: 0.8183 (ttm) REVERT: u 103 GLU cc_start: 0.7417 (tt0) cc_final: 0.6637 (tt0) REVERT: v 52 LYS cc_start: 0.9016 (tppp) cc_final: 0.8786 (tptm) REVERT: v 297 GLN cc_start: 0.7917 (pt0) cc_final: 0.7220 (pt0) REVERT: w 79 ASN cc_start: 0.8039 (OUTLIER) cc_final: 0.7463 (p0) REVERT: w 127 GLU cc_start: 0.8693 (mt-10) cc_final: 0.8373 (mt-10) REVERT: w 245 LEU cc_start: 0.9476 (OUTLIER) cc_final: 0.9185 (pp) REVERT: x 127 GLU cc_start: 0.8508 (mt-10) cc_final: 0.8303 (mt-10) REVERT: x 137 GLU cc_start: 0.8888 (mp0) cc_final: 0.8499 (mp0) REVERT: x 181 LYS cc_start: 0.8356 (mmtt) cc_final: 0.8116 (mmtp) REVERT: y 226 TYR cc_start: 0.9222 (m-80) cc_final: 0.8868 (m-80) REVERT: z 61 GLU cc_start: 0.8241 (tm-30) cc_final: 0.7930 (tm-30) REVERT: z 137 GLU cc_start: 0.7428 (mp0) cc_final: 0.7197 (mp0) REVERT: z 243 ASP cc_start: 0.8726 (t0) cc_final: 0.8525 (t70) REVERT: z 267 LEU cc_start: 0.8450 (OUTLIER) cc_final: 0.7845 (tt) REVERT: z 293 GLU cc_start: 0.7680 (mm-30) cc_final: 0.7238 (mm-30) REVERT: z 297 GLN cc_start: 0.8378 (mm-40) cc_final: 0.8165 (mm110) outliers start: 584 outliers final: 487 residues processed: 2463 average time/residue: 1.0503 time to fit residues: 4621.6007 Evaluate side-chains 2437 residues out of total 14640 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 510 poor density : 1927 time to evaluate : 10.277 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 152 VAL Chi-restraints excluded: chain 0 residue 214 THR Chi-restraints excluded: chain 0 residue 230 VAL Chi-restraints excluded: chain 0 residue 282 THR Chi-restraints excluded: chain 0 residue 291 ILE Chi-restraints excluded: chain 1 residue 19 LEU Chi-restraints excluded: chain 1 residue 45 MET Chi-restraints excluded: chain 1 residue 83 ASN Chi-restraints excluded: chain 1 residue 102 VAL Chi-restraints excluded: chain 1 residue 114 THR Chi-restraints excluded: chain 1 residue 163 VAL Chi-restraints excluded: chain 1 residue 167 ASN Chi-restraints excluded: chain 1 residue 282 THR Chi-restraints excluded: chain 2 residue 74 VAL Chi-restraints excluded: chain 2 residue 114 THR Chi-restraints excluded: chain 2 residue 156 THR Chi-restraints excluded: chain 2 residue 163 VAL Chi-restraints excluded: chain 2 residue 183 ASP Chi-restraints excluded: chain 2 residue 185 VAL Chi-restraints excluded: chain 2 residue 282 THR Chi-restraints excluded: chain 2 residue 289 LEU Chi-restraints excluded: chain 2 residue 290 THR Chi-restraints excluded: chain 3 residue 41 VAL Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 74 VAL Chi-restraints excluded: chain 3 residue 84 THR Chi-restraints excluded: chain 3 residue 116 SER Chi-restraints excluded: chain 3 residue 163 VAL Chi-restraints excluded: chain 4 residue 23 ASP Chi-restraints excluded: chain 4 residue 74 VAL Chi-restraints excluded: chain 4 residue 79 ASN Chi-restraints excluded: chain 4 residue 92 THR Chi-restraints excluded: chain 4 residue 114 THR Chi-restraints excluded: chain 4 residue 142 VAL Chi-restraints excluded: chain 4 residue 183 ASP Chi-restraints excluded: chain 4 residue 245 LEU Chi-restraints excluded: chain 4 residue 285 ILE Chi-restraints excluded: chain 5 residue 41 VAL Chi-restraints excluded: chain 5 residue 74 VAL Chi-restraints excluded: chain 5 residue 79 ASN Chi-restraints excluded: chain 5 residue 102 VAL Chi-restraints excluded: chain 5 residue 114 THR Chi-restraints excluded: chain 5 residue 152 VAL Chi-restraints excluded: chain 5 residue 163 VAL Chi-restraints excluded: chain 5 residue 186 SER Chi-restraints excluded: chain 5 residue 245 LEU Chi-restraints excluded: chain 5 residue 246 ILE Chi-restraints excluded: chain 5 residue 282 THR Chi-restraints excluded: chain 5 residue 287 SER Chi-restraints excluded: chain 6 residue 23 ASP Chi-restraints excluded: chain 6 residue 50 THR Chi-restraints excluded: chain 6 residue 57 ILE Chi-restraints excluded: chain 6 residue 108 THR Chi-restraints excluded: chain 6 residue 114 THR Chi-restraints excluded: chain 6 residue 156 THR Chi-restraints excluded: chain 6 residue 185 VAL Chi-restraints excluded: chain 6 residue 282 THR Chi-restraints excluded: chain 6 residue 305 ILE Chi-restraints excluded: chain 7 residue 74 VAL Chi-restraints excluded: chain 7 residue 93 VAL Chi-restraints excluded: chain 7 residue 186 SER Chi-restraints excluded: chain 7 residue 214 THR Chi-restraints excluded: chain 7 residue 240 VAL Chi-restraints excluded: chain A residue 74 VAL Chi-restraints excluded: chain A residue 132 THR Chi-restraints excluded: chain A residue 192 ILE Chi-restraints excluded: chain A residue 210 ASP Chi-restraints excluded: chain A residue 232 GLN Chi-restraints excluded: chain A residue 245 LEU Chi-restraints excluded: chain A residue 271 VAL Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 193 THR Chi-restraints excluded: chain B residue 214 THR Chi-restraints excluded: chain B residue 245 LEU Chi-restraints excluded: chain B residue 271 VAL Chi-restraints excluded: chain B residue 282 THR Chi-restraints excluded: chain C residue 61 GLU Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 71 SER Chi-restraints excluded: chain C residue 93 VAL Chi-restraints excluded: chain C residue 127 GLU Chi-restraints excluded: chain C residue 142 VAL Chi-restraints excluded: chain C residue 152 VAL Chi-restraints excluded: chain C residue 163 VAL Chi-restraints excluded: chain C residue 271 VAL Chi-restraints excluded: chain D residue 22 LEU Chi-restraints excluded: chain D residue 74 VAL Chi-restraints excluded: chain D residue 78 VAL Chi-restraints excluded: chain D residue 109 THR Chi-restraints excluded: chain D residue 114 THR Chi-restraints excluded: chain D residue 152 VAL Chi-restraints excluded: chain D residue 202 GLN Chi-restraints excluded: chain D residue 209 HIS Chi-restraints excluded: chain D residue 245 LEU Chi-restraints excluded: chain D residue 270 HIS Chi-restraints excluded: chain D residue 271 VAL Chi-restraints excluded: chain D residue 277 ILE Chi-restraints excluded: chain E residue 73 SER Chi-restraints excluded: chain E residue 114 THR Chi-restraints excluded: chain E residue 161 THR Chi-restraints excluded: chain E residue 214 THR Chi-restraints excluded: chain E residue 290 THR Chi-restraints excluded: chain E residue 295 VAL Chi-restraints excluded: chain E residue 296 TYR Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 79 ASN Chi-restraints excluded: chain F residue 93 VAL Chi-restraints excluded: chain F residue 116 SER Chi-restraints excluded: chain F residue 130 LEU Chi-restraints excluded: chain F residue 138 LEU Chi-restraints excluded: chain F residue 190 LEU Chi-restraints excluded: chain F residue 230 VAL Chi-restraints excluded: chain F residue 245 LEU Chi-restraints excluded: chain F residue 277 ILE Chi-restraints excluded: chain F residue 287 SER Chi-restraints excluded: chain F residue 302 VAL Chi-restraints excluded: chain G residue 19 LEU Chi-restraints excluded: chain G residue 50 THR Chi-restraints excluded: chain G residue 74 VAL Chi-restraints excluded: chain G residue 114 THR Chi-restraints excluded: chain G residue 152 VAL Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 290 THR Chi-restraints excluded: chain G residue 292 SER Chi-restraints excluded: chain G residue 295 VAL Chi-restraints excluded: chain G residue 304 VAL Chi-restraints excluded: chain H residue 32 ILE Chi-restraints excluded: chain H residue 52 LYS Chi-restraints excluded: chain H residue 74 VAL Chi-restraints excluded: chain H residue 138 LEU Chi-restraints excluded: chain H residue 163 VAL Chi-restraints excluded: chain H residue 194 THR Chi-restraints excluded: chain H residue 225 THR Chi-restraints excluded: chain H residue 278 THR Chi-restraints excluded: chain H residue 282 THR Chi-restraints excluded: chain I residue 112 SER Chi-restraints excluded: chain I residue 114 THR Chi-restraints excluded: chain I residue 163 VAL Chi-restraints excluded: chain I residue 185 VAL Chi-restraints excluded: chain I residue 196 THR Chi-restraints excluded: chain I residue 209 HIS Chi-restraints excluded: chain I residue 290 THR Chi-restraints excluded: chain I residue 302 VAL Chi-restraints excluded: chain J residue 41 VAL Chi-restraints excluded: chain J residue 59 LYS Chi-restraints excluded: chain J residue 74 VAL Chi-restraints excluded: chain J residue 114 THR Chi-restraints excluded: chain J residue 145 ASN Chi-restraints excluded: chain J residue 163 VAL Chi-restraints excluded: chain J residue 282 THR Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain K residue 23 ASP Chi-restraints excluded: chain K residue 37 VAL Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain K residue 74 VAL Chi-restraints excluded: chain K residue 114 THR Chi-restraints excluded: chain K residue 156 THR Chi-restraints excluded: chain K residue 183 ASP Chi-restraints excluded: chain K residue 245 LEU Chi-restraints excluded: chain K residue 282 THR Chi-restraints excluded: chain K residue 296 TYR Chi-restraints excluded: chain L residue 23 ASP Chi-restraints excluded: chain L residue 41 VAL Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain L residue 141 GLN Chi-restraints excluded: chain L residue 142 VAL Chi-restraints excluded: chain L residue 143 TYR Chi-restraints excluded: chain L residue 163 VAL Chi-restraints excluded: chain L residue 212 MET Chi-restraints excluded: chain L residue 222 THR Chi-restraints excluded: chain M residue 45 MET Chi-restraints excluded: chain M residue 79 ASN Chi-restraints excluded: chain M residue 96 SER Chi-restraints excluded: chain M residue 102 VAL Chi-restraints excluded: chain M residue 156 THR Chi-restraints excluded: chain M residue 183 ASP Chi-restraints excluded: chain M residue 214 THR Chi-restraints excluded: chain M residue 245 LEU Chi-restraints excluded: chain M residue 246 ILE Chi-restraints excluded: chain M residue 287 SER Chi-restraints excluded: chain N residue 19 LEU Chi-restraints excluded: chain N residue 23 ASP Chi-restraints excluded: chain N residue 78 VAL Chi-restraints excluded: chain N residue 103 GLU Chi-restraints excluded: chain N residue 156 THR Chi-restraints excluded: chain N residue 157 ASN Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 196 THR Chi-restraints excluded: chain N residue 282 THR Chi-restraints excluded: chain N residue 284 ASN Chi-restraints excluded: chain O residue 37 VAL Chi-restraints excluded: chain O residue 57 ILE Chi-restraints excluded: chain O residue 92 THR Chi-restraints excluded: chain O residue 100 SER Chi-restraints excluded: chain O residue 141 GLN Chi-restraints excluded: chain O residue 214 THR Chi-restraints excluded: chain O residue 240 VAL Chi-restraints excluded: chain O residue 293 GLU Chi-restraints excluded: chain P residue 74 VAL Chi-restraints excluded: chain P residue 79 ASN Chi-restraints excluded: chain P residue 114 THR Chi-restraints excluded: chain P residue 183 ASP Chi-restraints excluded: chain P residue 209 HIS Chi-restraints excluded: chain P residue 271 VAL Chi-restraints excluded: chain P residue 273 GLN Chi-restraints excluded: chain P residue 276 THR Chi-restraints excluded: chain P residue 287 SER Chi-restraints excluded: chain P residue 290 THR Chi-restraints excluded: chain P residue 291 ILE Chi-restraints excluded: chain Q residue 114 THR Chi-restraints excluded: chain Q residue 141 GLN Chi-restraints excluded: chain Q residue 145 ASN Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 196 THR Chi-restraints excluded: chain Q residue 223 LEU Chi-restraints excluded: chain Q residue 291 ILE Chi-restraints excluded: chain Q residue 295 VAL Chi-restraints excluded: chain Q residue 304 VAL Chi-restraints excluded: chain R residue 19 LEU Chi-restraints excluded: chain R residue 23 ASP Chi-restraints excluded: chain R residue 111 ILE Chi-restraints excluded: chain R residue 185 VAL Chi-restraints excluded: chain R residue 196 THR Chi-restraints excluded: chain R residue 211 ASN Chi-restraints excluded: chain R residue 237 THR Chi-restraints excluded: chain R residue 282 THR Chi-restraints excluded: chain R residue 292 SER Chi-restraints excluded: chain S residue 74 VAL Chi-restraints excluded: chain S residue 84 THR Chi-restraints excluded: chain S residue 112 SER Chi-restraints excluded: chain S residue 114 THR Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 138 LEU Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 183 ASP Chi-restraints excluded: chain S residue 190 LEU Chi-restraints excluded: chain S residue 282 THR Chi-restraints excluded: chain S residue 287 SER Chi-restraints excluded: chain T residue 19 LEU Chi-restraints excluded: chain T residue 32 ILE Chi-restraints excluded: chain T residue 133 VAL Chi-restraints excluded: chain T residue 152 VAL Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 185 VAL Chi-restraints excluded: chain T residue 245 LEU Chi-restraints excluded: chain U residue 33 ILE Chi-restraints excluded: chain U residue 41 VAL Chi-restraints excluded: chain U residue 74 VAL Chi-restraints excluded: chain U residue 132 THR Chi-restraints excluded: chain U residue 245 LEU Chi-restraints excluded: chain U residue 270 HIS Chi-restraints excluded: chain U residue 282 THR Chi-restraints excluded: chain U residue 304 VAL Chi-restraints excluded: chain V residue 41 VAL Chi-restraints excluded: chain V residue 73 SER Chi-restraints excluded: chain V residue 114 THR Chi-restraints excluded: chain V residue 143 TYR Chi-restraints excluded: chain V residue 152 VAL Chi-restraints excluded: chain V residue 161 THR Chi-restraints excluded: chain V residue 282 THR Chi-restraints excluded: chain V residue 303 SER Chi-restraints excluded: chain W residue 41 VAL Chi-restraints excluded: chain W residue 55 SER Chi-restraints excluded: chain W residue 102 VAL Chi-restraints excluded: chain W residue 152 VAL Chi-restraints excluded: chain W residue 183 ASP Chi-restraints excluded: chain W residue 194 THR Chi-restraints excluded: chain W residue 214 THR Chi-restraints excluded: chain W residue 223 LEU Chi-restraints excluded: chain W residue 224 VAL Chi-restraints excluded: chain W residue 245 LEU Chi-restraints excluded: chain W residue 282 THR Chi-restraints excluded: chain W residue 296 TYR Chi-restraints excluded: chain X residue 29 ILE Chi-restraints excluded: chain X residue 118 GLU Chi-restraints excluded: chain X residue 156 THR Chi-restraints excluded: chain X residue 214 THR Chi-restraints excluded: chain X residue 285 ILE Chi-restraints excluded: chain Y residue 32 ILE Chi-restraints excluded: chain Y residue 79 ASN Chi-restraints excluded: chain Y residue 138 LEU Chi-restraints excluded: chain Y residue 183 ASP Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 63 THR Chi-restraints excluded: chain Z residue 65 SER Chi-restraints excluded: chain Z residue 74 VAL Chi-restraints excluded: chain Z residue 79 ASN Chi-restraints excluded: chain Z residue 93 VAL Chi-restraints excluded: chain Z residue 152 VAL Chi-restraints excluded: chain Z residue 185 VAL Chi-restraints excluded: chain a residue 19 LEU Chi-restraints excluded: chain a residue 74 VAL Chi-restraints excluded: chain a residue 79 ASN Chi-restraints excluded: chain a residue 114 THR Chi-restraints excluded: chain a residue 141 GLN Chi-restraints excluded: chain a residue 154 GLN Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain a residue 248 SER Chi-restraints excluded: chain a residue 260 MET Chi-restraints excluded: chain b residue 23 ASP Chi-restraints excluded: chain b residue 79 ASN Chi-restraints excluded: chain b residue 83 ASN Chi-restraints excluded: chain b residue 94 SER Chi-restraints excluded: chain b residue 109 THR Chi-restraints excluded: chain b residue 152 VAL Chi-restraints excluded: chain b residue 183 ASP Chi-restraints excluded: chain b residue 219 ILE Chi-restraints excluded: chain b residue 282 THR Chi-restraints excluded: chain c residue 62 GLU Chi-restraints excluded: chain c residue 74 VAL Chi-restraints excluded: chain c residue 79 ASN Chi-restraints excluded: chain c residue 143 TYR Chi-restraints excluded: chain c residue 183 ASP Chi-restraints excluded: chain c residue 196 THR Chi-restraints excluded: chain c residue 214 THR Chi-restraints excluded: chain c residue 282 THR Chi-restraints excluded: chain c residue 291 ILE Chi-restraints excluded: chain c residue 297 GLN Chi-restraints excluded: chain d residue 23 ASP Chi-restraints excluded: chain d residue 79 ASN Chi-restraints excluded: chain d residue 114 THR Chi-restraints excluded: chain d residue 142 VAL Chi-restraints excluded: chain d residue 163 VAL Chi-restraints excluded: chain d residue 183 ASP Chi-restraints excluded: chain d residue 245 LEU Chi-restraints excluded: chain d residue 260 MET Chi-restraints excluded: chain d residue 282 THR Chi-restraints excluded: chain d residue 291 ILE Chi-restraints excluded: chain e residue 70 LEU Chi-restraints excluded: chain e residue 79 ASN Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain e residue 93 VAL Chi-restraints excluded: chain e residue 196 THR Chi-restraints excluded: chain e residue 214 THR Chi-restraints excluded: chain e residue 245 LEU Chi-restraints excluded: chain e residue 282 THR Chi-restraints excluded: chain e residue 289 LEU Chi-restraints excluded: chain f residue 19 LEU Chi-restraints excluded: chain f residue 27 ILE Chi-restraints excluded: chain f residue 74 VAL Chi-restraints excluded: chain f residue 102 VAL Chi-restraints excluded: chain f residue 133 VAL Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain f residue 277 ILE Chi-restraints excluded: chain f residue 303 SER Chi-restraints excluded: chain f residue 305 ILE Chi-restraints excluded: chain g residue 63 THR Chi-restraints excluded: chain g residue 79 ASN Chi-restraints excluded: chain g residue 141 GLN Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain g residue 183 ASP Chi-restraints excluded: chain g residue 209 HIS Chi-restraints excluded: chain g residue 285 ILE Chi-restraints excluded: chain h residue 32 ILE Chi-restraints excluded: chain h residue 140 ASN Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 230 VAL Chi-restraints excluded: chain h residue 282 THR Chi-restraints excluded: chain h residue 291 ILE Chi-restraints excluded: chain h residue 295 VAL Chi-restraints excluded: chain h residue 304 VAL Chi-restraints excluded: chain h residue 305 ILE Chi-restraints excluded: chain i residue 74 VAL Chi-restraints excluded: chain i residue 83 ASN Chi-restraints excluded: chain i residue 142 VAL Chi-restraints excluded: chain i residue 163 VAL Chi-restraints excluded: chain i residue 196 THR Chi-restraints excluded: chain i residue 214 THR Chi-restraints excluded: chain i residue 271 VAL Chi-restraints excluded: chain i residue 282 THR Chi-restraints excluded: chain i residue 291 ILE Chi-restraints excluded: chain i residue 303 SER Chi-restraints excluded: chain j residue 23 ASP Chi-restraints excluded: chain j residue 40 TYR Chi-restraints excluded: chain j residue 83 ASN Chi-restraints excluded: chain j residue 114 THR Chi-restraints excluded: chain j residue 163 VAL Chi-restraints excluded: chain j residue 183 ASP Chi-restraints excluded: chain j residue 185 VAL Chi-restraints excluded: chain j residue 210 ASP Chi-restraints excluded: chain j residue 276 THR Chi-restraints excluded: chain j residue 277 ILE Chi-restraints excluded: chain j residue 282 THR Chi-restraints excluded: chain j residue 290 THR Chi-restraints excluded: chain j residue 291 ILE Chi-restraints excluded: chain k residue 50 THR Chi-restraints excluded: chain k residue 71 SER Chi-restraints excluded: chain k residue 102 VAL Chi-restraints excluded: chain k residue 152 VAL Chi-restraints excluded: chain k residue 214 THR Chi-restraints excluded: chain k residue 277 ILE Chi-restraints excluded: chain k residue 278 THR Chi-restraints excluded: chain k residue 282 THR Chi-restraints excluded: chain k residue 287 SER Chi-restraints excluded: chain k residue 295 VAL Chi-restraints excluded: chain k residue 304 VAL Chi-restraints excluded: chain l residue 114 THR Chi-restraints excluded: chain l residue 237 THR Chi-restraints excluded: chain l residue 240 VAL Chi-restraints excluded: chain l residue 289 LEU Chi-restraints excluded: chain m residue 83 ASN Chi-restraints excluded: chain m residue 114 THR Chi-restraints excluded: chain m residue 133 VAL Chi-restraints excluded: chain m residue 245 LEU Chi-restraints excluded: chain m residue 257 ILE Chi-restraints excluded: chain n residue 23 ASP Chi-restraints excluded: chain n residue 51 GLN Chi-restraints excluded: chain n residue 70 LEU Chi-restraints excluded: chain n residue 163 VAL Chi-restraints excluded: chain n residue 287 SER Chi-restraints excluded: chain n residue 295 VAL Chi-restraints excluded: chain o residue 23 ASP Chi-restraints excluded: chain o residue 50 THR Chi-restraints excluded: chain o residue 79 ASN Chi-restraints excluded: chain o residue 202 GLN Chi-restraints excluded: chain o residue 289 LEU Chi-restraints excluded: chain p residue 27 ILE Chi-restraints excluded: chain p residue 32 ILE Chi-restraints excluded: chain p residue 47 LEU Chi-restraints excluded: chain p residue 138 LEU Chi-restraints excluded: chain p residue 152 VAL Chi-restraints excluded: chain q residue 23 ASP Chi-restraints excluded: chain q residue 32 ILE Chi-restraints excluded: chain q residue 41 VAL Chi-restraints excluded: chain q residue 74 VAL Chi-restraints excluded: chain q residue 114 THR Chi-restraints excluded: chain q residue 133 VAL Chi-restraints excluded: chain q residue 156 THR Chi-restraints excluded: chain q residue 163 VAL Chi-restraints excluded: chain q residue 183 ASP Chi-restraints excluded: chain q residue 185 VAL Chi-restraints excluded: chain q residue 245 LEU Chi-restraints excluded: chain q residue 282 THR Chi-restraints excluded: chain q residue 296 TYR Chi-restraints excluded: chain q residue 304 VAL Chi-restraints excluded: chain r residue 32 ILE Chi-restraints excluded: chain r residue 74 VAL Chi-restraints excluded: chain r residue 133 VAL Chi-restraints excluded: chain r residue 142 VAL Chi-restraints excluded: chain r residue 156 THR Chi-restraints excluded: chain r residue 163 VAL Chi-restraints excluded: chain r residue 185 VAL Chi-restraints excluded: chain r residue 243 ASP Chi-restraints excluded: chain r residue 285 ILE Chi-restraints excluded: chain r residue 303 SER Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 74 VAL Chi-restraints excluded: chain s residue 102 VAL Chi-restraints excluded: chain s residue 116 SER Chi-restraints excluded: chain s residue 138 LEU Chi-restraints excluded: chain s residue 141 GLN Chi-restraints excluded: chain s residue 156 THR Chi-restraints excluded: chain s residue 183 ASP Chi-restraints excluded: chain s residue 185 VAL Chi-restraints excluded: chain s residue 278 THR Chi-restraints excluded: chain s residue 282 THR Chi-restraints excluded: chain s residue 291 ILE Chi-restraints excluded: chain t residue 74 VAL Chi-restraints excluded: chain t residue 152 VAL Chi-restraints excluded: chain t residue 163 VAL Chi-restraints excluded: chain t residue 183 ASP Chi-restraints excluded: chain t residue 245 LEU Chi-restraints excluded: chain u residue 36 SER Chi-restraints excluded: chain u residue 41 VAL Chi-restraints excluded: chain u residue 56 THR Chi-restraints excluded: chain u residue 74 VAL Chi-restraints excluded: chain u residue 79 ASN Chi-restraints excluded: chain u residue 163 VAL Chi-restraints excluded: chain v residue 19 LEU Chi-restraints excluded: chain v residue 54 LYS Chi-restraints excluded: chain v residue 74 VAL Chi-restraints excluded: chain v residue 92 THR Chi-restraints excluded: chain v residue 183 ASP Chi-restraints excluded: chain v residue 212 MET Chi-restraints excluded: chain v residue 245 LEU Chi-restraints excluded: chain v residue 267 LEU Chi-restraints excluded: chain v residue 282 THR Chi-restraints excluded: chain v residue 287 SER Chi-restraints excluded: chain v residue 296 TYR Chi-restraints excluded: chain v residue 305 ILE Chi-restraints excluded: chain w residue 23 ASP Chi-restraints excluded: chain w residue 43 ILE Chi-restraints excluded: chain w residue 79 ASN Chi-restraints excluded: chain w residue 96 SER Chi-restraints excluded: chain w residue 153 ASN Chi-restraints excluded: chain w residue 163 VAL Chi-restraints excluded: chain w residue 243 ASP Chi-restraints excluded: chain w residue 245 LEU Chi-restraints excluded: chain w residue 287 SER Chi-restraints excluded: chain x residue 23 ASP Chi-restraints excluded: chain x residue 57 ILE Chi-restraints excluded: chain x residue 152 VAL Chi-restraints excluded: chain x residue 157 ASN Chi-restraints excluded: chain x residue 285 ILE Chi-restraints excluded: chain x residue 303 SER Chi-restraints excluded: chain y residue 138 LEU Chi-restraints excluded: chain y residue 163 VAL Chi-restraints excluded: chain y residue 167 ASN Chi-restraints excluded: chain y residue 230 VAL Chi-restraints excluded: chain y residue 261 ILE Chi-restraints excluded: chain y residue 278 THR Chi-restraints excluded: chain y residue 284 ASN Chi-restraints excluded: chain z residue 37 VAL Chi-restraints excluded: chain z residue 84 THR Chi-restraints excluded: chain z residue 230 VAL Chi-restraints excluded: chain z residue 267 LEU Chi-restraints excluded: chain z residue 282 THR Chi-restraints excluded: chain z residue 287 SER Chi-restraints excluded: chain z residue 290 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1472 optimal weight: 0.0040 chunk 1551 optimal weight: 1.9990 chunk 1415 optimal weight: 0.6980 chunk 1508 optimal weight: 3.9990 chunk 1550 optimal weight: 0.9980 chunk 908 optimal weight: 2.9990 chunk 657 optimal weight: 2.9990 chunk 1184 optimal weight: 0.8980 chunk 463 optimal weight: 0.8980 chunk 1363 optimal weight: 5.9990 chunk 1427 optimal weight: 1.9990 overall best weight: 0.6992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 160 GLN ** 3 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 141 GLN ** B 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 155 GLN E 270 HIS ** H 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 275 GLN K 153 ASN ** K 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 297 GLN P 83 ASN ** P 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 145 ASN ** R 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 270 HIS ** a 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 140 ASN ** g 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 140 ASN ** l 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 51 GLN n 58 ASN ** q 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 273 GLN v 153 ASN x 157 ASN ** x 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8239 moved from start: 0.2649 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 134340 Z= 0.184 Angle : 0.585 12.481 184800 Z= 0.299 Chirality : 0.047 0.251 22500 Planarity : 0.004 0.053 23040 Dihedral : 4.274 33.771 18663 Min Nonbonded Distance : 2.060 Molprobity Statistics. All-atom Clashscore : 10.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.51 % Favored : 94.49 % Rotamer: Outliers : 3.95 % Allowed : 20.74 % Favored : 75.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.45 (0.07), residues: 17100 helix: 1.59 (0.07), residues: 5202 sheet: 0.07 (0.07), residues: 5556 loop : -2.32 (0.07), residues: 6342 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP y 88 HIS 0.006 0.001 HIS k 270 PHE 0.036 0.002 PHE g 48 TYR 0.039 0.001 TYR P 296 ARG 0.007 0.001 ARG 5 85 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34200 Ramachandran restraints generated. 17100 Oldfield, 0 Emsley, 17100 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34200 Ramachandran restraints generated. 17100 Oldfield, 0 Emsley, 17100 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2578 residues out of total 14640 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 578 poor density : 2000 time to evaluate : 10.707 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: 0 52 LYS cc_start: 0.9148 (tppp) cc_final: 0.8662 (tppp) REVERT: 0 75 LEU cc_start: 0.8463 (mm) cc_final: 0.7726 (pp) REVERT: 0 88 TRP cc_start: 0.7909 (p-90) cc_final: 0.7314 (p-90) REVERT: 0 127 GLU cc_start: 0.8306 (mm-30) cc_final: 0.7882 (mm-30) REVERT: 0 153 ASN cc_start: 0.7560 (t0) cc_final: 0.7320 (t0) REVERT: 0 210 ASP cc_start: 0.6563 (p0) cc_final: 0.5921 (p0) REVERT: 0 293 GLU cc_start: 0.8584 (mp0) cc_final: 0.8236 (mp0) REVERT: 1 274 TYR cc_start: 0.8850 (m-80) cc_final: 0.8369 (m-80) REVERT: 2 153 ASN cc_start: 0.8185 (t0) cc_final: 0.7703 (t0) REVERT: 3 59 LYS cc_start: 0.8911 (mmtm) cc_final: 0.8554 (mmtp) REVERT: 3 137 GLU cc_start: 0.8627 (mp0) cc_final: 0.8169 (mp0) REVERT: 4 59 LYS cc_start: 0.8823 (tppt) cc_final: 0.8561 (tppt) REVERT: 5 118 GLU cc_start: 0.8059 (mm-30) cc_final: 0.7739 (mp0) REVERT: 6 47 LEU cc_start: 0.8561 (mt) cc_final: 0.8309 (tp) REVERT: 6 153 ASN cc_start: 0.8013 (t0) cc_final: 0.7718 (t0) REVERT: 7 120 ILE cc_start: 0.8664 (mm) cc_final: 0.7957 (tt) REVERT: A 54 LYS cc_start: 0.8956 (tttt) cc_final: 0.8709 (tttm) REVERT: A 59 LYS cc_start: 0.8620 (tptp) cc_final: 0.8257 (tptm) REVERT: A 122 TYR cc_start: 0.8751 (m-80) cc_final: 0.8401 (m-80) REVERT: A 202 GLN cc_start: 0.9056 (mm-40) cc_final: 0.8414 (mm-40) REVERT: B 76 TYR cc_start: 0.8295 (t80) cc_final: 0.7572 (t80) REVERT: B 145 ASN cc_start: 0.6410 (m110) cc_final: 0.5174 (m-40) REVERT: B 190 LEU cc_start: 0.8946 (OUTLIER) cc_final: 0.8627 (pt) REVERT: B 245 LEU cc_start: 0.8756 (OUTLIER) cc_final: 0.8410 (pp) REVERT: C 122 TYR cc_start: 0.8525 (m-80) cc_final: 0.8217 (m-80) REVERT: C 127 GLU cc_start: 0.7949 (OUTLIER) cc_final: 0.7643 (mm-30) REVERT: C 212 MET cc_start: 0.7273 (ttt) cc_final: 0.7046 (ptt) REVERT: C 294 TYR cc_start: 0.7773 (t80) cc_final: 0.7545 (t80) REVERT: D 52 LYS cc_start: 0.8903 (mmmm) cc_final: 0.8322 (mtpt) REVERT: D 88 TRP cc_start: 0.8339 (p-90) cc_final: 0.8053 (p-90) REVERT: E 45 MET cc_start: 0.7917 (ttm) cc_final: 0.7591 (ttm) REVERT: F 118 GLU cc_start: 0.8437 (mp0) cc_final: 0.8233 (mp0) REVERT: F 293 GLU cc_start: 0.8750 (mm-30) cc_final: 0.8492 (mm-30) REVERT: G 118 GLU cc_start: 0.8153 (mm-30) cc_final: 0.7812 (mm-30) REVERT: H 58 ASN cc_start: 0.8741 (t0) cc_final: 0.8465 (t0) REVERT: I 124 ASN cc_start: 0.8072 (t0) cc_final: 0.7452 (t0) REVERT: J 202 GLN cc_start: 0.8241 (tm-30) cc_final: 0.8035 (tm-30) REVERT: J 293 GLU cc_start: 0.7938 (mm-30) cc_final: 0.7726 (mm-30) REVERT: K 59 LYS cc_start: 0.8582 (mmtp) cc_final: 0.8230 (mmtt) REVERT: K 245 LEU cc_start: 0.9047 (OUTLIER) cc_final: 0.8626 (pp) REVERT: K 296 TYR cc_start: 0.8565 (OUTLIER) cc_final: 0.7961 (t80) REVERT: L 52 LYS cc_start: 0.8635 (tppp) cc_final: 0.8211 (tptt) REVERT: L 59 LYS cc_start: 0.9001 (tppt) cc_final: 0.8779 (tppp) REVERT: L 137 GLU cc_start: 0.8337 (mp0) cc_final: 0.8020 (mp0) REVERT: M 243 ASP cc_start: 0.9324 (t70) cc_final: 0.9111 (t70) REVERT: M 245 LEU cc_start: 0.9039 (OUTLIER) cc_final: 0.8682 (pp) REVERT: M 260 MET cc_start: 0.8876 (ttt) cc_final: 0.8592 (ttt) REVERT: N 238 TYR cc_start: 0.8684 (p90) cc_final: 0.8269 (p90) REVERT: N 277 ILE cc_start: 0.9245 (mm) cc_final: 0.9030 (mt) REVERT: O 57 ILE cc_start: 0.9033 (OUTLIER) cc_final: 0.8771 (mp) REVERT: O 166 PRO cc_start: 0.8535 (Cg_endo) cc_final: 0.8286 (Cg_exo) REVERT: O 293 GLU cc_start: 0.8008 (OUTLIER) cc_final: 0.6506 (mp0) REVERT: P 92 THR cc_start: 0.9107 (p) cc_final: 0.8806 (p) REVERT: P 128 TYR cc_start: 0.9077 (m-80) cc_final: 0.8754 (m-80) REVERT: P 273 GLN cc_start: 0.8790 (OUTLIER) cc_final: 0.8209 (tt0) REVERT: Q 52 LYS cc_start: 0.8739 (tppp) cc_final: 0.8255 (mmtt) REVERT: Q 137 GLU cc_start: 0.8656 (mp0) cc_final: 0.8339 (mp0) REVERT: Q 274 TYR cc_start: 0.8203 (m-80) cc_final: 0.7831 (m-80) REVERT: R 62 GLU cc_start: 0.8855 (tp30) cc_final: 0.8471 (tp30) REVERT: R 111 ILE cc_start: 0.7586 (OUTLIER) cc_final: 0.7322 (tp) REVERT: R 170 TYR cc_start: 0.8977 (m-80) cc_final: 0.8503 (m-80) REVERT: R 206 PHE cc_start: 0.8461 (p90) cc_final: 0.8102 (m-10) REVERT: R 211 ASN cc_start: 0.8149 (OUTLIER) cc_final: 0.7575 (m110) REVERT: R 226 TYR cc_start: 0.8378 (m-80) cc_final: 0.7984 (m-80) REVERT: R 229 PHE cc_start: 0.8016 (m-80) cc_final: 0.7705 (m-10) REVERT: R 243 ASP cc_start: 0.9090 (t0) cc_final: 0.8810 (t0) REVERT: R 305 ILE cc_start: 0.8798 (tp) cc_final: 0.8522 (tt) REVERT: S 52 LYS cc_start: 0.8584 (tppp) cc_final: 0.8338 (mmtt) REVERT: S 59 LYS cc_start: 0.8508 (mptt) cc_final: 0.8266 (mmtt) REVERT: S 137 GLU cc_start: 0.7763 (mp0) cc_final: 0.7370 (mp0) REVERT: S 153 ASN cc_start: 0.8892 (t0) cc_final: 0.8624 (t0) REVERT: T 52 LYS cc_start: 0.8469 (ttmt) cc_final: 0.8233 (ttmt) REVERT: T 61 GLU cc_start: 0.7993 (tm-30) cc_final: 0.7103 (tm-30) REVERT: T 212 MET cc_start: 0.8345 (tmm) cc_final: 0.8030 (tmm) REVERT: T 245 LEU cc_start: 0.9150 (OUTLIER) cc_final: 0.8706 (pp) REVERT: U 54 LYS cc_start: 0.8350 (ttpt) cc_final: 0.7458 (tptt) REVERT: U 90 TYR cc_start: 0.7525 (t80) cc_final: 0.7176 (t80) REVERT: U 212 MET cc_start: 0.7489 (tpt) cc_final: 0.6648 (ptt) REVERT: U 227 TYR cc_start: 0.7560 (m-80) cc_final: 0.7208 (m-10) REVERT: U 260 MET cc_start: 0.7685 (OUTLIER) cc_final: 0.7375 (ppp) REVERT: V 40 TYR cc_start: 0.8073 (t80) cc_final: 0.7559 (t80) REVERT: V 58 ASN cc_start: 0.8212 (t0) cc_final: 0.7776 (t0) REVERT: V 62 GLU cc_start: 0.6681 (mt-10) cc_final: 0.6467 (mt-10) REVERT: V 153 ASN cc_start: 0.8514 (p0) cc_final: 0.8241 (p0) REVERT: V 163 VAL cc_start: 0.9039 (m) cc_final: 0.8786 (t) REVERT: W 183 ASP cc_start: 0.7575 (OUTLIER) cc_final: 0.7104 (p0) REVERT: W 207 LEU cc_start: 0.8618 (mt) cc_final: 0.8401 (mt) REVERT: W 260 MET cc_start: 0.8593 (ttt) cc_final: 0.8289 (ttt) REVERT: X 212 MET cc_start: 0.8427 (ptm) cc_final: 0.8173 (ppp) REVERT: X 218 ASN cc_start: 0.5661 (t0) cc_final: 0.5432 (m-40) REVERT: Y 48 PHE cc_start: 0.8978 (t80) cc_final: 0.8729 (t80) REVERT: Y 52 LYS cc_start: 0.9072 (tppp) cc_final: 0.8812 (mmmm) REVERT: Y 79 ASN cc_start: 0.7102 (OUTLIER) cc_final: 0.6729 (p0) REVERT: Y 85 ARG cc_start: 0.7844 (mmm-85) cc_final: 0.7465 (mmt180) REVERT: Y 137 GLU cc_start: 0.8484 (mp0) cc_final: 0.8108 (mp0) REVERT: Y 202 GLN cc_start: 0.8754 (mm-40) cc_final: 0.8477 (mm110) REVERT: Y 275 GLN cc_start: 0.7047 (mt0) cc_final: 0.6619 (mt0) REVERT: Z 204 TYR cc_start: 0.8433 (m-80) cc_final: 0.8200 (m-10) REVERT: Z 305 ILE cc_start: 0.8416 (tp) cc_final: 0.8180 (tp) REVERT: a 79 ASN cc_start: 0.7501 (OUTLIER) cc_final: 0.7073 (p0) REVERT: a 273 GLN cc_start: 0.8966 (tt0) cc_final: 0.8235 (tp-100) REVERT: b 52 LYS cc_start: 0.9046 (tppp) cc_final: 0.8701 (ttpt) REVERT: b 209 HIS cc_start: 0.8172 (m-70) cc_final: 0.7088 (t-170) REVERT: b 223 LEU cc_start: 0.9200 (tt) cc_final: 0.8928 (tt) REVERT: c 79 ASN cc_start: 0.8234 (OUTLIER) cc_final: 0.7275 (p0) REVERT: c 181 LYS cc_start: 0.8185 (mptt) cc_final: 0.7941 (mmtm) REVERT: c 305 ILE cc_start: 0.8197 (OUTLIER) cc_final: 0.7874 (tp) REVERT: d 61 GLU cc_start: 0.8213 (tm-30) cc_final: 0.7863 (tm-30) REVERT: d 124 ASN cc_start: 0.8406 (t0) cc_final: 0.7921 (t0) REVERT: d 137 GLU cc_start: 0.8462 (mp0) cc_final: 0.8184 (mp0) REVERT: e 137 GLU cc_start: 0.8065 (pm20) cc_final: 0.7683 (pm20) REVERT: e 212 MET cc_start: 0.8339 (ttp) cc_final: 0.7618 (ttp) REVERT: f 124 ASN cc_start: 0.8720 (t0) cc_final: 0.8436 (t0) REVERT: f 172 LEU cc_start: 0.8647 (mt) cc_final: 0.8445 (tt) REVERT: g 33 ILE cc_start: 0.7057 (mm) cc_final: 0.6621 (mm) REVERT: g 89 ILE cc_start: 0.8808 (mt) cc_final: 0.8599 (mt) REVERT: g 165 TYR cc_start: 0.8369 (m-80) cc_final: 0.8112 (m-80) REVERT: g 212 MET cc_start: 0.7862 (tmm) cc_final: 0.7520 (tmm) REVERT: h 59 LYS cc_start: 0.8175 (tptt) cc_final: 0.7896 (tptt) REVERT: h 210 ASP cc_start: 0.8190 (m-30) cc_final: 0.7775 (m-30) REVERT: h 212 MET cc_start: 0.8466 (tmm) cc_final: 0.8038 (tmm) REVERT: i 196 THR cc_start: 0.8972 (OUTLIER) cc_final: 0.8622 (p) REVERT: i 212 MET cc_start: 0.8234 (ttt) cc_final: 0.7769 (tpp) REVERT: i 223 LEU cc_start: 0.8557 (mt) cc_final: 0.8036 (pp) REVERT: i 273 GLN cc_start: 0.8609 (tt0) cc_final: 0.8197 (tt0) REVERT: j 59 LYS cc_start: 0.8213 (tppt) cc_final: 0.7843 (tppt) REVERT: j 167 ASN cc_start: 0.8630 (p0) cc_final: 0.8364 (p0) REVERT: j 212 MET cc_start: 0.7849 (ttp) cc_final: 0.7499 (ttp) REVERT: k 45 MET cc_start: 0.8523 (mmt) cc_final: 0.8225 (mmt) REVERT: k 61 GLU cc_start: 0.8768 (tm-30) cc_final: 0.8232 (tm-30) REVERT: k 83 ASN cc_start: 0.8761 (p0) cc_final: 0.8359 (p0) REVERT: k 137 GLU cc_start: 0.8164 (mp0) cc_final: 0.7821 (mp0) REVERT: k 164 TYR cc_start: 0.8472 (p90) cc_final: 0.8232 (p90) REVERT: l 103 GLU cc_start: 0.7640 (tt0) cc_final: 0.7365 (tt0) REVERT: l 167 ASN cc_start: 0.8070 (m-40) cc_final: 0.7502 (t0) REVERT: l 212 MET cc_start: 0.8542 (tmm) cc_final: 0.8075 (tpt) REVERT: m 52 LYS cc_start: 0.9094 (tttt) cc_final: 0.8518 (tttt) REVERT: m 181 LYS cc_start: 0.8585 (mtpp) cc_final: 0.8338 (mtmm) REVERT: m 212 MET cc_start: 0.9007 (tpp) cc_final: 0.8748 (tpt) REVERT: m 267 LEU cc_start: 0.9099 (tp) cc_final: 0.8827 (tp) REVERT: n 70 LEU cc_start: 0.9043 (OUTLIER) cc_final: 0.8782 (tp) REVERT: n 137 GLU cc_start: 0.7804 (tp30) cc_final: 0.7497 (tp30) REVERT: n 210 ASP cc_start: 0.8278 (m-30) cc_final: 0.7898 (m-30) REVERT: n 212 MET cc_start: 0.8561 (tmm) cc_final: 0.8324 (tmm) REVERT: o 210 ASP cc_start: 0.7812 (m-30) cc_final: 0.7327 (m-30) REVERT: o 297 GLN cc_start: 0.8605 (pp30) cc_final: 0.7848 (pp30) REVERT: o 299 GLU cc_start: 0.8463 (pm20) cc_final: 0.8130 (pm20) REVERT: p 47 LEU cc_start: 0.8501 (OUTLIER) cc_final: 0.8183 (tt) REVERT: p 61 GLU cc_start: 0.9089 (tm-30) cc_final: 0.8576 (tm-30) REVERT: q 52 LYS cc_start: 0.9174 (tppt) cc_final: 0.8911 (mmtp) REVERT: q 153 ASN cc_start: 0.8226 (t0) cc_final: 0.7928 (t0) REVERT: r 61 GLU cc_start: 0.8023 (tm-30) cc_final: 0.7707 (tm-30) REVERT: r 181 LYS cc_start: 0.8512 (mmtm) cc_final: 0.8115 (mmtm) REVERT: s 212 MET cc_start: 0.8466 (ttp) cc_final: 0.8142 (ttm) REVERT: u 103 GLU cc_start: 0.7439 (tt0) cc_final: 0.6838 (tt0) REVERT: u 124 ASN cc_start: 0.8906 (t0) cc_final: 0.8519 (t0) REVERT: v 297 GLN cc_start: 0.7890 (pt0) cc_final: 0.7406 (pt0) REVERT: w 79 ASN cc_start: 0.8020 (OUTLIER) cc_final: 0.7379 (p0) REVERT: w 245 LEU cc_start: 0.9465 (OUTLIER) cc_final: 0.9048 (pp) REVERT: x 137 GLU cc_start: 0.8878 (mp0) cc_final: 0.8496 (mp0) REVERT: x 181 LYS cc_start: 0.8344 (mmtt) cc_final: 0.8101 (mmtp) REVERT: x 210 ASP cc_start: 0.7871 (m-30) cc_final: 0.7521 (t0) REVERT: y 226 TYR cc_start: 0.9196 (m-80) cc_final: 0.8871 (m-80) REVERT: z 61 GLU cc_start: 0.8269 (tm-30) cc_final: 0.7973 (tm-30) REVERT: z 137 GLU cc_start: 0.7487 (mp0) cc_final: 0.7260 (mp0) REVERT: z 267 LEU cc_start: 0.8480 (OUTLIER) cc_final: 0.7839 (tt) REVERT: z 293 GLU cc_start: 0.7727 (mm-30) cc_final: 0.7242 (mm-30) REVERT: z 297 GLN cc_start: 0.8387 (mm-40) cc_final: 0.8163 (mm110) outliers start: 578 outliers final: 497 residues processed: 2412 average time/residue: 1.0177 time to fit residues: 4382.9465 Evaluate side-chains 2444 residues out of total 14640 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 521 poor density : 1923 time to evaluate : 10.318 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 121 SER Chi-restraints excluded: chain 0 residue 152 VAL Chi-restraints excluded: chain 0 residue 230 VAL Chi-restraints excluded: chain 0 residue 282 THR Chi-restraints excluded: chain 0 residue 291 ILE Chi-restraints excluded: chain 1 residue 19 LEU Chi-restraints excluded: chain 1 residue 45 MET Chi-restraints excluded: chain 1 residue 83 ASN Chi-restraints excluded: chain 1 residue 102 VAL Chi-restraints excluded: chain 1 residue 114 THR Chi-restraints excluded: chain 1 residue 163 VAL Chi-restraints excluded: chain 1 residue 214 THR Chi-restraints excluded: chain 1 residue 282 THR Chi-restraints excluded: chain 2 residue 74 VAL Chi-restraints excluded: chain 2 residue 114 THR Chi-restraints excluded: chain 2 residue 156 THR Chi-restraints excluded: chain 2 residue 163 VAL Chi-restraints excluded: chain 2 residue 183 ASP Chi-restraints excluded: chain 2 residue 185 VAL Chi-restraints excluded: chain 2 residue 186 SER Chi-restraints excluded: chain 2 residue 245 LEU Chi-restraints excluded: chain 2 residue 282 THR Chi-restraints excluded: chain 2 residue 289 LEU Chi-restraints excluded: chain 2 residue 290 THR Chi-restraints excluded: chain 3 residue 41 VAL Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 74 VAL Chi-restraints excluded: chain 3 residue 84 THR Chi-restraints excluded: chain 3 residue 116 SER Chi-restraints excluded: chain 3 residue 163 VAL Chi-restraints excluded: chain 3 residue 246 ILE Chi-restraints excluded: chain 4 residue 23 ASP Chi-restraints excluded: chain 4 residue 74 VAL Chi-restraints excluded: chain 4 residue 79 ASN Chi-restraints excluded: chain 4 residue 92 THR Chi-restraints excluded: chain 4 residue 114 THR Chi-restraints excluded: chain 4 residue 142 VAL Chi-restraints excluded: chain 4 residue 183 ASP Chi-restraints excluded: chain 4 residue 245 LEU Chi-restraints excluded: chain 4 residue 285 ILE Chi-restraints excluded: chain 5 residue 34 THR Chi-restraints excluded: chain 5 residue 41 VAL Chi-restraints excluded: chain 5 residue 74 VAL Chi-restraints excluded: chain 5 residue 79 ASN Chi-restraints excluded: chain 5 residue 102 VAL Chi-restraints excluded: chain 5 residue 114 THR Chi-restraints excluded: chain 5 residue 152 VAL Chi-restraints excluded: chain 5 residue 163 VAL Chi-restraints excluded: chain 5 residue 186 SER Chi-restraints excluded: chain 5 residue 245 LEU Chi-restraints excluded: chain 5 residue 246 ILE Chi-restraints excluded: chain 5 residue 255 SER Chi-restraints excluded: chain 5 residue 282 THR Chi-restraints excluded: chain 5 residue 287 SER Chi-restraints excluded: chain 6 residue 23 ASP Chi-restraints excluded: chain 6 residue 50 THR Chi-restraints excluded: chain 6 residue 57 ILE Chi-restraints excluded: chain 6 residue 108 THR Chi-restraints excluded: chain 6 residue 114 THR Chi-restraints excluded: chain 6 residue 156 THR Chi-restraints excluded: chain 6 residue 185 VAL Chi-restraints excluded: chain 6 residue 282 THR Chi-restraints excluded: chain 6 residue 305 ILE Chi-restraints excluded: chain 7 residue 74 VAL Chi-restraints excluded: chain 7 residue 93 VAL Chi-restraints excluded: chain 7 residue 186 SER Chi-restraints excluded: chain 7 residue 214 THR Chi-restraints excluded: chain 7 residue 240 VAL Chi-restraints excluded: chain A residue 74 VAL Chi-restraints excluded: chain A residue 132 THR Chi-restraints excluded: chain A residue 141 GLN Chi-restraints excluded: chain A residue 192 ILE Chi-restraints excluded: chain A residue 210 ASP Chi-restraints excluded: chain A residue 232 GLN Chi-restraints excluded: chain A residue 271 VAL Chi-restraints excluded: chain B residue 23 ASP Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 193 THR Chi-restraints excluded: chain B residue 214 THR Chi-restraints excluded: chain B residue 245 LEU Chi-restraints excluded: chain B residue 271 VAL Chi-restraints excluded: chain B residue 282 THR Chi-restraints excluded: chain C residue 61 GLU Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 71 SER Chi-restraints excluded: chain C residue 79 ASN Chi-restraints excluded: chain C residue 93 VAL Chi-restraints excluded: chain C residue 127 GLU Chi-restraints excluded: chain C residue 142 VAL Chi-restraints excluded: chain C residue 152 VAL Chi-restraints excluded: chain C residue 163 VAL Chi-restraints excluded: chain C residue 271 VAL Chi-restraints excluded: chain D residue 22 LEU Chi-restraints excluded: chain D residue 74 VAL Chi-restraints excluded: chain D residue 78 VAL Chi-restraints excluded: chain D residue 109 THR Chi-restraints excluded: chain D residue 114 THR Chi-restraints excluded: chain D residue 152 VAL Chi-restraints excluded: chain D residue 202 GLN Chi-restraints excluded: chain D residue 209 HIS Chi-restraints excluded: chain D residue 245 LEU Chi-restraints excluded: chain D residue 270 HIS Chi-restraints excluded: chain D residue 271 VAL Chi-restraints excluded: chain D residue 277 ILE Chi-restraints excluded: chain E residue 73 SER Chi-restraints excluded: chain E residue 114 THR Chi-restraints excluded: chain E residue 161 THR Chi-restraints excluded: chain E residue 214 THR Chi-restraints excluded: chain E residue 290 THR Chi-restraints excluded: chain E residue 295 VAL Chi-restraints excluded: chain E residue 296 TYR Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 79 ASN Chi-restraints excluded: chain F residue 93 VAL Chi-restraints excluded: chain F residue 114 THR Chi-restraints excluded: chain F residue 116 SER Chi-restraints excluded: chain F residue 130 LEU Chi-restraints excluded: chain F residue 138 LEU Chi-restraints excluded: chain F residue 190 LEU Chi-restraints excluded: chain F residue 230 VAL Chi-restraints excluded: chain F residue 245 LEU Chi-restraints excluded: chain F residue 277 ILE Chi-restraints excluded: chain F residue 287 SER Chi-restraints excluded: chain F residue 302 VAL Chi-restraints excluded: chain G residue 19 LEU Chi-restraints excluded: chain G residue 50 THR Chi-restraints excluded: chain G residue 74 VAL Chi-restraints excluded: chain G residue 114 THR Chi-restraints excluded: chain G residue 152 VAL Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 290 THR Chi-restraints excluded: chain G residue 292 SER Chi-restraints excluded: chain G residue 295 VAL Chi-restraints excluded: chain G residue 304 VAL Chi-restraints excluded: chain H residue 52 LYS Chi-restraints excluded: chain H residue 74 VAL Chi-restraints excluded: chain H residue 138 LEU Chi-restraints excluded: chain H residue 163 VAL Chi-restraints excluded: chain H residue 194 THR Chi-restraints excluded: chain H residue 225 THR Chi-restraints excluded: chain H residue 282 THR Chi-restraints excluded: chain I residue 112 SER Chi-restraints excluded: chain I residue 114 THR Chi-restraints excluded: chain I residue 163 VAL Chi-restraints excluded: chain I residue 185 VAL Chi-restraints excluded: chain I residue 196 THR Chi-restraints excluded: chain I residue 209 HIS Chi-restraints excluded: chain I residue 290 THR Chi-restraints excluded: chain I residue 291 ILE Chi-restraints excluded: chain I residue 302 VAL Chi-restraints excluded: chain J residue 41 VAL Chi-restraints excluded: chain J residue 59 LYS Chi-restraints excluded: chain J residue 74 VAL Chi-restraints excluded: chain J residue 114 THR Chi-restraints excluded: chain J residue 145 ASN Chi-restraints excluded: chain J residue 156 THR Chi-restraints excluded: chain J residue 163 VAL Chi-restraints excluded: chain J residue 282 THR Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain K residue 23 ASP Chi-restraints excluded: chain K residue 37 VAL Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain K residue 74 VAL Chi-restraints excluded: chain K residue 114 THR Chi-restraints excluded: chain K residue 156 THR Chi-restraints excluded: chain K residue 183 ASP Chi-restraints excluded: chain K residue 245 LEU Chi-restraints excluded: chain K residue 282 THR Chi-restraints excluded: chain K residue 296 TYR Chi-restraints excluded: chain L residue 23 ASP Chi-restraints excluded: chain L residue 41 VAL Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain L residue 141 GLN Chi-restraints excluded: chain L residue 142 VAL Chi-restraints excluded: chain L residue 163 VAL Chi-restraints excluded: chain L residue 212 MET Chi-restraints excluded: chain L residue 222 THR Chi-restraints excluded: chain M residue 45 MET Chi-restraints excluded: chain M residue 79 ASN Chi-restraints excluded: chain M residue 96 SER Chi-restraints excluded: chain M residue 102 VAL Chi-restraints excluded: chain M residue 156 THR Chi-restraints excluded: chain M residue 183 ASP Chi-restraints excluded: chain M residue 214 THR Chi-restraints excluded: chain M residue 245 LEU Chi-restraints excluded: chain M residue 246 ILE Chi-restraints excluded: chain M residue 287 SER Chi-restraints excluded: chain N residue 19 LEU Chi-restraints excluded: chain N residue 23 ASP Chi-restraints excluded: chain N residue 78 VAL Chi-restraints excluded: chain N residue 138 LEU Chi-restraints excluded: chain N residue 156 THR Chi-restraints excluded: chain N residue 157 ASN Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 196 THR Chi-restraints excluded: chain N residue 282 THR Chi-restraints excluded: chain N residue 284 ASN Chi-restraints excluded: chain O residue 37 VAL Chi-restraints excluded: chain O residue 57 ILE Chi-restraints excluded: chain O residue 92 THR Chi-restraints excluded: chain O residue 100 SER Chi-restraints excluded: chain O residue 207 LEU Chi-restraints excluded: chain O residue 214 THR Chi-restraints excluded: chain O residue 240 VAL Chi-restraints excluded: chain O residue 293 GLU Chi-restraints excluded: chain P residue 74 VAL Chi-restraints excluded: chain P residue 79 ASN Chi-restraints excluded: chain P residue 114 THR Chi-restraints excluded: chain P residue 183 ASP Chi-restraints excluded: chain P residue 185 VAL Chi-restraints excluded: chain P residue 207 LEU Chi-restraints excluded: chain P residue 209 HIS Chi-restraints excluded: chain P residue 271 VAL Chi-restraints excluded: chain P residue 273 GLN Chi-restraints excluded: chain P residue 287 SER Chi-restraints excluded: chain P residue 290 THR Chi-restraints excluded: chain P residue 291 ILE Chi-restraints excluded: chain Q residue 114 THR Chi-restraints excluded: chain Q residue 141 GLN Chi-restraints excluded: chain Q residue 161 THR Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 180 SER Chi-restraints excluded: chain Q residue 196 THR Chi-restraints excluded: chain Q residue 223 LEU Chi-restraints excluded: chain Q residue 291 ILE Chi-restraints excluded: chain Q residue 295 VAL Chi-restraints excluded: chain Q residue 304 VAL Chi-restraints excluded: chain R residue 19 LEU Chi-restraints excluded: chain R residue 23 ASP Chi-restraints excluded: chain R residue 111 ILE Chi-restraints excluded: chain R residue 185 VAL Chi-restraints excluded: chain R residue 196 THR Chi-restraints excluded: chain R residue 211 ASN Chi-restraints excluded: chain R residue 213 PHE Chi-restraints excluded: chain R residue 282 THR Chi-restraints excluded: chain R residue 292 SER Chi-restraints excluded: chain S residue 74 VAL Chi-restraints excluded: chain S residue 112 SER Chi-restraints excluded: chain S residue 114 THR Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 138 LEU Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 190 LEU Chi-restraints excluded: chain S residue 282 THR Chi-restraints excluded: chain S residue 287 SER Chi-restraints excluded: chain T residue 32 ILE Chi-restraints excluded: chain T residue 152 VAL Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 185 VAL Chi-restraints excluded: chain T residue 245 LEU Chi-restraints excluded: chain U residue 41 VAL Chi-restraints excluded: chain U residue 245 LEU Chi-restraints excluded: chain U residue 260 MET Chi-restraints excluded: chain U residue 270 HIS Chi-restraints excluded: chain U residue 282 THR Chi-restraints excluded: chain U residue 304 VAL Chi-restraints excluded: chain V residue 41 VAL Chi-restraints excluded: chain V residue 114 THR Chi-restraints excluded: chain V residue 143 TYR Chi-restraints excluded: chain V residue 152 VAL Chi-restraints excluded: chain V residue 161 THR Chi-restraints excluded: chain V residue 240 VAL Chi-restraints excluded: chain V residue 282 THR Chi-restraints excluded: chain V residue 303 SER Chi-restraints excluded: chain W residue 41 VAL Chi-restraints excluded: chain W residue 57 ILE Chi-restraints excluded: chain W residue 69 THR Chi-restraints excluded: chain W residue 102 VAL Chi-restraints excluded: chain W residue 152 VAL Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 183 ASP Chi-restraints excluded: chain W residue 194 THR Chi-restraints excluded: chain W residue 214 THR Chi-restraints excluded: chain W residue 223 LEU Chi-restraints excluded: chain W residue 224 VAL Chi-restraints excluded: chain W residue 245 LEU Chi-restraints excluded: chain W residue 282 THR Chi-restraints excluded: chain X residue 29 ILE Chi-restraints excluded: chain X residue 118 GLU Chi-restraints excluded: chain X residue 156 THR Chi-restraints excluded: chain X residue 214 THR Chi-restraints excluded: chain X residue 285 ILE Chi-restraints excluded: chain Y residue 32 ILE Chi-restraints excluded: chain Y residue 79 ASN Chi-restraints excluded: chain Y residue 138 LEU Chi-restraints excluded: chain Y residue 183 ASP Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 63 THR Chi-restraints excluded: chain Z residue 74 VAL Chi-restraints excluded: chain Z residue 79 ASN Chi-restraints excluded: chain Z residue 93 VAL Chi-restraints excluded: chain Z residue 152 VAL Chi-restraints excluded: chain Z residue 185 VAL Chi-restraints excluded: chain a residue 19 LEU Chi-restraints excluded: chain a residue 74 VAL Chi-restraints excluded: chain a residue 79 ASN Chi-restraints excluded: chain a residue 114 THR Chi-restraints excluded: chain a residue 141 GLN Chi-restraints excluded: chain a residue 154 GLN Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain a residue 248 SER Chi-restraints excluded: chain a residue 260 MET Chi-restraints excluded: chain b residue 19 LEU Chi-restraints excluded: chain b residue 23 ASP Chi-restraints excluded: chain b residue 79 ASN Chi-restraints excluded: chain b residue 83 ASN Chi-restraints excluded: chain b residue 94 SER Chi-restraints excluded: chain b residue 109 THR Chi-restraints excluded: chain b residue 152 VAL Chi-restraints excluded: chain b residue 156 THR Chi-restraints excluded: chain b residue 183 ASP Chi-restraints excluded: chain b residue 219 ILE Chi-restraints excluded: chain b residue 282 THR Chi-restraints excluded: chain c residue 62 GLU Chi-restraints excluded: chain c residue 74 VAL Chi-restraints excluded: chain c residue 79 ASN Chi-restraints excluded: chain c residue 143 TYR Chi-restraints excluded: chain c residue 163 VAL Chi-restraints excluded: chain c residue 183 ASP Chi-restraints excluded: chain c residue 196 THR Chi-restraints excluded: chain c residue 214 THR Chi-restraints excluded: chain c residue 282 THR Chi-restraints excluded: chain c residue 291 ILE Chi-restraints excluded: chain c residue 297 GLN Chi-restraints excluded: chain c residue 305 ILE Chi-restraints excluded: chain d residue 23 ASP Chi-restraints excluded: chain d residue 79 ASN Chi-restraints excluded: chain d residue 114 THR Chi-restraints excluded: chain d residue 142 VAL Chi-restraints excluded: chain d residue 163 VAL Chi-restraints excluded: chain d residue 183 ASP Chi-restraints excluded: chain d residue 245 LEU Chi-restraints excluded: chain d residue 260 MET Chi-restraints excluded: chain d residue 282 THR Chi-restraints excluded: chain d residue 291 ILE Chi-restraints excluded: chain e residue 70 LEU Chi-restraints excluded: chain e residue 79 ASN Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain e residue 93 VAL Chi-restraints excluded: chain e residue 196 THR Chi-restraints excluded: chain e residue 214 THR Chi-restraints excluded: chain e residue 245 LEU Chi-restraints excluded: chain e residue 282 THR Chi-restraints excluded: chain e residue 289 LEU Chi-restraints excluded: chain f residue 27 ILE Chi-restraints excluded: chain f residue 74 VAL Chi-restraints excluded: chain f residue 102 VAL Chi-restraints excluded: chain f residue 133 VAL Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain f residue 277 ILE Chi-restraints excluded: chain f residue 303 SER Chi-restraints excluded: chain f residue 305 ILE Chi-restraints excluded: chain g residue 63 THR Chi-restraints excluded: chain g residue 79 ASN Chi-restraints excluded: chain g residue 100 SER Chi-restraints excluded: chain g residue 141 GLN Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain g residue 209 HIS Chi-restraints excluded: chain g residue 285 ILE Chi-restraints excluded: chain h residue 32 ILE Chi-restraints excluded: chain h residue 79 ASN Chi-restraints excluded: chain h residue 140 ASN Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 230 VAL Chi-restraints excluded: chain h residue 282 THR Chi-restraints excluded: chain h residue 291 ILE Chi-restraints excluded: chain h residue 295 VAL Chi-restraints excluded: chain h residue 304 VAL Chi-restraints excluded: chain i residue 32 ILE Chi-restraints excluded: chain i residue 74 VAL Chi-restraints excluded: chain i residue 83 ASN Chi-restraints excluded: chain i residue 142 VAL Chi-restraints excluded: chain i residue 163 VAL Chi-restraints excluded: chain i residue 180 SER Chi-restraints excluded: chain i residue 196 THR Chi-restraints excluded: chain i residue 214 THR Chi-restraints excluded: chain i residue 271 VAL Chi-restraints excluded: chain i residue 282 THR Chi-restraints excluded: chain i residue 291 ILE Chi-restraints excluded: chain i residue 303 SER Chi-restraints excluded: chain j residue 23 ASP Chi-restraints excluded: chain j residue 40 TYR Chi-restraints excluded: chain j residue 83 ASN Chi-restraints excluded: chain j residue 163 VAL Chi-restraints excluded: chain j residue 183 ASP Chi-restraints excluded: chain j residue 185 VAL Chi-restraints excluded: chain j residue 276 THR Chi-restraints excluded: chain j residue 277 ILE Chi-restraints excluded: chain j residue 282 THR Chi-restraints excluded: chain j residue 290 THR Chi-restraints excluded: chain j residue 291 ILE Chi-restraints excluded: chain k residue 71 SER Chi-restraints excluded: chain k residue 102 VAL Chi-restraints excluded: chain k residue 152 VAL Chi-restraints excluded: chain k residue 214 THR Chi-restraints excluded: chain k residue 277 ILE Chi-restraints excluded: chain k residue 278 THR Chi-restraints excluded: chain k residue 282 THR Chi-restraints excluded: chain k residue 287 SER Chi-restraints excluded: chain k residue 295 VAL Chi-restraints excluded: chain k residue 304 VAL Chi-restraints excluded: chain l residue 114 THR Chi-restraints excluded: chain l residue 237 THR Chi-restraints excluded: chain l residue 240 VAL Chi-restraints excluded: chain l residue 289 LEU Chi-restraints excluded: chain m residue 83 ASN Chi-restraints excluded: chain m residue 114 THR Chi-restraints excluded: chain m residue 133 VAL Chi-restraints excluded: chain m residue 142 VAL Chi-restraints excluded: chain m residue 183 ASP Chi-restraints excluded: chain m residue 245 LEU Chi-restraints excluded: chain m residue 257 ILE Chi-restraints excluded: chain n residue 23 ASP Chi-restraints excluded: chain n residue 51 GLN Chi-restraints excluded: chain n residue 70 LEU Chi-restraints excluded: chain n residue 152 VAL Chi-restraints excluded: chain n residue 163 VAL Chi-restraints excluded: chain n residue 287 SER Chi-restraints excluded: chain n residue 295 VAL Chi-restraints excluded: chain o residue 23 ASP Chi-restraints excluded: chain o residue 50 THR Chi-restraints excluded: chain o residue 79 ASN Chi-restraints excluded: chain o residue 202 GLN Chi-restraints excluded: chain o residue 289 LEU Chi-restraints excluded: chain p residue 32 ILE Chi-restraints excluded: chain p residue 47 LEU Chi-restraints excluded: chain p residue 138 LEU Chi-restraints excluded: chain p residue 152 VAL Chi-restraints excluded: chain q residue 23 ASP Chi-restraints excluded: chain q residue 41 VAL Chi-restraints excluded: chain q residue 74 VAL Chi-restraints excluded: chain q residue 114 THR Chi-restraints excluded: chain q residue 133 VAL Chi-restraints excluded: chain q residue 163 VAL Chi-restraints excluded: chain q residue 183 ASP Chi-restraints excluded: chain q residue 185 VAL Chi-restraints excluded: chain q residue 245 LEU Chi-restraints excluded: chain q residue 282 THR Chi-restraints excluded: chain q residue 296 TYR Chi-restraints excluded: chain q residue 304 VAL Chi-restraints excluded: chain r residue 32 ILE Chi-restraints excluded: chain r residue 74 VAL Chi-restraints excluded: chain r residue 133 VAL Chi-restraints excluded: chain r residue 142 VAL Chi-restraints excluded: chain r residue 156 THR Chi-restraints excluded: chain r residue 163 VAL Chi-restraints excluded: chain r residue 185 VAL Chi-restraints excluded: chain r residue 243 ASP Chi-restraints excluded: chain r residue 290 THR Chi-restraints excluded: chain r residue 303 SER Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 74 VAL Chi-restraints excluded: chain s residue 102 VAL Chi-restraints excluded: chain s residue 116 SER Chi-restraints excluded: chain s residue 138 LEU Chi-restraints excluded: chain s residue 141 GLN Chi-restraints excluded: chain s residue 183 ASP Chi-restraints excluded: chain s residue 185 VAL Chi-restraints excluded: chain s residue 278 THR Chi-restraints excluded: chain s residue 282 THR Chi-restraints excluded: chain s residue 291 ILE Chi-restraints excluded: chain t residue 74 VAL Chi-restraints excluded: chain t residue 152 VAL Chi-restraints excluded: chain t residue 163 VAL Chi-restraints excluded: chain t residue 183 ASP Chi-restraints excluded: chain t residue 245 LEU Chi-restraints excluded: chain u residue 36 SER Chi-restraints excluded: chain u residue 41 VAL Chi-restraints excluded: chain u residue 56 THR Chi-restraints excluded: chain u residue 74 VAL Chi-restraints excluded: chain u residue 79 ASN Chi-restraints excluded: chain u residue 137 GLU Chi-restraints excluded: chain u residue 163 VAL Chi-restraints excluded: chain u residue 186 SER Chi-restraints excluded: chain v residue 19 LEU Chi-restraints excluded: chain v residue 54 LYS Chi-restraints excluded: chain v residue 59 LYS Chi-restraints excluded: chain v residue 74 VAL Chi-restraints excluded: chain v residue 79 ASN Chi-restraints excluded: chain v residue 92 THR Chi-restraints excluded: chain v residue 183 ASP Chi-restraints excluded: chain v residue 212 MET Chi-restraints excluded: chain v residue 245 LEU Chi-restraints excluded: chain v residue 250 ILE Chi-restraints excluded: chain v residue 267 LEU Chi-restraints excluded: chain v residue 282 THR Chi-restraints excluded: chain v residue 287 SER Chi-restraints excluded: chain v residue 296 TYR Chi-restraints excluded: chain v residue 305 ILE Chi-restraints excluded: chain w residue 23 ASP Chi-restraints excluded: chain w residue 43 ILE Chi-restraints excluded: chain w residue 54 LYS Chi-restraints excluded: chain w residue 79 ASN Chi-restraints excluded: chain w residue 96 SER Chi-restraints excluded: chain w residue 153 ASN Chi-restraints excluded: chain w residue 155 GLN Chi-restraints excluded: chain w residue 163 VAL Chi-restraints excluded: chain w residue 214 THR Chi-restraints excluded: chain w residue 245 LEU Chi-restraints excluded: chain w residue 287 SER Chi-restraints excluded: chain x residue 23 ASP Chi-restraints excluded: chain x residue 57 ILE Chi-restraints excluded: chain x residue 152 VAL Chi-restraints excluded: chain x residue 285 ILE Chi-restraints excluded: chain x residue 303 SER Chi-restraints excluded: chain y residue 138 LEU Chi-restraints excluded: chain y residue 163 VAL Chi-restraints excluded: chain y residue 167 ASN Chi-restraints excluded: chain y residue 230 VAL Chi-restraints excluded: chain y residue 261 ILE Chi-restraints excluded: chain y residue 278 THR Chi-restraints excluded: chain y residue 284 ASN Chi-restraints excluded: chain z residue 37 VAL Chi-restraints excluded: chain z residue 47 LEU Chi-restraints excluded: chain z residue 84 THR Chi-restraints excluded: chain z residue 230 VAL Chi-restraints excluded: chain z residue 267 LEU Chi-restraints excluded: chain z residue 282 THR Chi-restraints excluded: chain z residue 287 SER Chi-restraints excluded: chain z residue 290 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1503 optimal weight: 1.9990 chunk 990 optimal weight: 0.7980 chunk 1595 optimal weight: 1.9990 chunk 973 optimal weight: 0.9980 chunk 756 optimal weight: 0.8980 chunk 1109 optimal weight: 0.9990 chunk 1673 optimal weight: 2.9990 chunk 1540 optimal weight: 0.8980 chunk 1332 optimal weight: 0.0770 chunk 138 optimal weight: 4.9990 chunk 1029 optimal weight: 3.9990 overall best weight: 0.7338 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 160 GLN ** 7 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 275 GLN ** E 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 155 GLN E 270 HIS ** H 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 79 ASN ** V 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 124 ASN ** k 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 51 GLN ** q 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 153 ASN ** s 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 153 ASN x 157 ASN ** x 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8234 moved from start: 0.2725 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 134340 Z= 0.188 Angle : 0.592 14.942 184800 Z= 0.301 Chirality : 0.047 0.274 22500 Planarity : 0.004 0.056 23040 Dihedral : 4.255 33.818 18663 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 10.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.43 % Favored : 94.57 % Rotamer: Outliers : 3.80 % Allowed : 21.02 % Favored : 75.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.36 (0.07), residues: 17100 helix: 1.59 (0.07), residues: 5202 sheet: 0.31 (0.07), residues: 5010 loop : -2.19 (0.07), residues: 6888 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP 0 88 HIS 0.006 0.001 HIS r 270 PHE 0.032 0.002 PHE g 48 TYR 0.034 0.001 TYR P 294 ARG 0.007 0.001 ARG M 85 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34200 Ramachandran restraints generated. 17100 Oldfield, 0 Emsley, 17100 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34200 Ramachandran restraints generated. 17100 Oldfield, 0 Emsley, 17100 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2543 residues out of total 14640 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 557 poor density : 1986 time to evaluate : 10.636 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: 0 52 LYS cc_start: 0.9146 (tppp) cc_final: 0.8657 (tppp) REVERT: 0 75 LEU cc_start: 0.8481 (mm) cc_final: 0.7751 (pp) REVERT: 0 88 TRP cc_start: 0.8018 (p-90) cc_final: 0.7318 (p-90) REVERT: 0 127 GLU cc_start: 0.8311 (mm-30) cc_final: 0.7870 (mm-30) REVERT: 0 153 ASN cc_start: 0.7565 (t0) cc_final: 0.7308 (t0) REVERT: 0 160 GLN cc_start: 0.7814 (OUTLIER) cc_final: 0.7165 (pm20) REVERT: 0 210 ASP cc_start: 0.6624 (p0) cc_final: 0.5975 (p0) REVERT: 0 293 GLU cc_start: 0.8574 (mp0) cc_final: 0.8084 (mp0) REVERT: 1 270 HIS cc_start: 0.8170 (m170) cc_final: 0.7625 (m170) REVERT: 1 274 TYR cc_start: 0.8862 (m-80) cc_final: 0.8385 (m-80) REVERT: 2 153 ASN cc_start: 0.8172 (t0) cc_final: 0.7677 (t0) REVERT: 3 59 LYS cc_start: 0.8900 (mmtm) cc_final: 0.8542 (mmtp) REVERT: 3 137 GLU cc_start: 0.8639 (mp0) cc_final: 0.8159 (mp0) REVERT: 5 118 GLU cc_start: 0.8047 (mm-30) cc_final: 0.7726 (mp0) REVERT: 6 47 LEU cc_start: 0.8624 (mt) cc_final: 0.8348 (tp) REVERT: 6 153 ASN cc_start: 0.8010 (t0) cc_final: 0.7714 (t0) REVERT: A 54 LYS cc_start: 0.8954 (tttt) cc_final: 0.8708 (tttm) REVERT: A 59 LYS cc_start: 0.8611 (tptp) cc_final: 0.8258 (tptm) REVERT: A 122 TYR cc_start: 0.8747 (m-80) cc_final: 0.8415 (m-80) REVERT: A 202 GLN cc_start: 0.9051 (mm-40) cc_final: 0.8377 (mm-40) REVERT: A 293 GLU cc_start: 0.8466 (mm-30) cc_final: 0.8197 (mm-30) REVERT: B 76 TYR cc_start: 0.8285 (t80) cc_final: 0.7554 (t80) REVERT: B 141 GLN cc_start: 0.6355 (OUTLIER) cc_final: 0.6027 (pm20) REVERT: B 145 ASN cc_start: 0.5606 (m110) cc_final: 0.5202 (m-40) REVERT: B 190 LEU cc_start: 0.8942 (OUTLIER) cc_final: 0.8622 (pt) REVERT: B 245 LEU cc_start: 0.8768 (OUTLIER) cc_final: 0.8430 (pt) REVERT: C 122 TYR cc_start: 0.8515 (m-80) cc_final: 0.8165 (m-80) REVERT: C 127 GLU cc_start: 0.7947 (OUTLIER) cc_final: 0.7648 (mm-30) REVERT: C 212 MET cc_start: 0.7292 (ttt) cc_final: 0.7079 (ptt) REVERT: D 52 LYS cc_start: 0.8919 (mmmm) cc_final: 0.8328 (mtpt) REVERT: D 88 TRP cc_start: 0.8354 (p-90) cc_final: 0.8037 (p-90) REVERT: E 51 GLN cc_start: 0.8278 (tp40) cc_final: 0.7964 (mm-40) REVERT: F 293 GLU cc_start: 0.8746 (mm-30) cc_final: 0.8490 (mm-30) REVERT: G 118 GLU cc_start: 0.8120 (mm-30) cc_final: 0.7800 (mm-30) REVERT: H 58 ASN cc_start: 0.8676 (t0) cc_final: 0.8446 (t0) REVERT: H 85 ARG cc_start: 0.8257 (mmm-85) cc_final: 0.6753 (mtm180) REVERT: I 124 ASN cc_start: 0.8056 (t0) cc_final: 0.7446 (t0) REVERT: K 59 LYS cc_start: 0.8555 (mmtp) cc_final: 0.8244 (mmtt) REVERT: K 245 LEU cc_start: 0.9036 (OUTLIER) cc_final: 0.8618 (pp) REVERT: K 296 TYR cc_start: 0.8566 (OUTLIER) cc_final: 0.7973 (t80) REVERT: L 52 LYS cc_start: 0.8633 (tppp) cc_final: 0.8105 (tttp) REVERT: L 59 LYS cc_start: 0.8995 (tppt) cc_final: 0.8787 (tppp) REVERT: L 260 MET cc_start: 0.8550 (ttm) cc_final: 0.8293 (ttm) REVERT: M 40 TYR cc_start: 0.7771 (t80) cc_final: 0.7359 (t80) REVERT: M 243 ASP cc_start: 0.9318 (t70) cc_final: 0.9103 (t70) REVERT: M 245 LEU cc_start: 0.9035 (OUTLIER) cc_final: 0.8667 (pp) REVERT: M 260 MET cc_start: 0.8888 (ttt) cc_final: 0.8621 (ttt) REVERT: N 238 TYR cc_start: 0.8680 (p90) cc_final: 0.8259 (p90) REVERT: N 277 ILE cc_start: 0.9236 (mm) cc_final: 0.9028 (mt) REVERT: O 57 ILE cc_start: 0.9019 (OUTLIER) cc_final: 0.8757 (mp) REVERT: O 166 PRO cc_start: 0.8509 (Cg_endo) cc_final: 0.8255 (Cg_exo) REVERT: O 293 GLU cc_start: 0.7964 (OUTLIER) cc_final: 0.6465 (mp0) REVERT: P 92 THR cc_start: 0.9090 (p) cc_final: 0.8787 (p) REVERT: P 128 TYR cc_start: 0.9079 (m-80) cc_final: 0.8763 (m-80) REVERT: P 273 GLN cc_start: 0.8761 (OUTLIER) cc_final: 0.8294 (tp40) REVERT: Q 52 LYS cc_start: 0.8712 (tppp) cc_final: 0.8241 (mmtt) REVERT: Q 137 GLU cc_start: 0.8668 (mp0) cc_final: 0.8347 (mp0) REVERT: Q 274 TYR cc_start: 0.8198 (m-80) cc_final: 0.7825 (m-80) REVERT: R 62 GLU cc_start: 0.8848 (tp30) cc_final: 0.8461 (tp30) REVERT: R 111 ILE cc_start: 0.7718 (OUTLIER) cc_final: 0.7474 (tp) REVERT: R 170 TYR cc_start: 0.8958 (m-80) cc_final: 0.8650 (m-10) REVERT: R 206 PHE cc_start: 0.8461 (p90) cc_final: 0.8111 (m-10) REVERT: R 211 ASN cc_start: 0.8055 (OUTLIER) cc_final: 0.7627 (m110) REVERT: R 226 TYR cc_start: 0.8326 (m-80) cc_final: 0.7950 (m-80) REVERT: R 229 PHE cc_start: 0.8330 (m-80) cc_final: 0.8005 (m-80) REVERT: R 243 ASP cc_start: 0.9135 (t0) cc_final: 0.8822 (t0) REVERT: R 245 LEU cc_start: 0.9133 (mm) cc_final: 0.8743 (pp) REVERT: R 305 ILE cc_start: 0.8667 (tp) cc_final: 0.8439 (tt) REVERT: S 52 LYS cc_start: 0.8583 (tppp) cc_final: 0.8345 (mmtt) REVERT: S 59 LYS cc_start: 0.8403 (mptt) cc_final: 0.8162 (mmtt) REVERT: S 137 GLU cc_start: 0.7766 (mp0) cc_final: 0.7364 (mp0) REVERT: S 153 ASN cc_start: 0.8893 (t0) cc_final: 0.8634 (t0) REVERT: S 180 SER cc_start: 0.6275 (m) cc_final: 0.5977 (p) REVERT: T 61 GLU cc_start: 0.7968 (tm-30) cc_final: 0.7088 (tm-30) REVERT: T 212 MET cc_start: 0.8324 (tmm) cc_final: 0.8024 (tmm) REVERT: T 245 LEU cc_start: 0.9156 (OUTLIER) cc_final: 0.8691 (pp) REVERT: U 54 LYS cc_start: 0.8376 (ttpt) cc_final: 0.7497 (tptt) REVERT: U 90 TYR cc_start: 0.7471 (t80) cc_final: 0.7080 (t80) REVERT: U 212 MET cc_start: 0.7494 (tpt) cc_final: 0.6621 (ptt) REVERT: U 227 TYR cc_start: 0.7576 (m-80) cc_final: 0.7217 (m-10) REVERT: U 260 MET cc_start: 0.7657 (tmm) cc_final: 0.7318 (ppp) REVERT: V 40 TYR cc_start: 0.8039 (t80) cc_final: 0.7629 (t80) REVERT: V 58 ASN cc_start: 0.8179 (t0) cc_final: 0.7779 (t0) REVERT: V 62 GLU cc_start: 0.6695 (mt-10) cc_final: 0.6483 (mt-10) REVERT: V 153 ASN cc_start: 0.8514 (p0) cc_final: 0.8224 (p0) REVERT: W 183 ASP cc_start: 0.7560 (OUTLIER) cc_final: 0.7087 (p0) REVERT: W 207 LEU cc_start: 0.8599 (mt) cc_final: 0.8351 (mt) REVERT: W 260 MET cc_start: 0.8591 (ttt) cc_final: 0.8287 (ttt) REVERT: Y 52 LYS cc_start: 0.9058 (tppp) cc_final: 0.8795 (mmmm) REVERT: Y 79 ASN cc_start: 0.7101 (OUTLIER) cc_final: 0.6731 (p0) REVERT: Y 85 ARG cc_start: 0.7846 (mmm-85) cc_final: 0.7465 (mmt180) REVERT: Y 137 GLU cc_start: 0.8492 (mp0) cc_final: 0.8111 (mp0) REVERT: Y 202 GLN cc_start: 0.8756 (mm-40) cc_final: 0.8479 (mm110) REVERT: Y 275 GLN cc_start: 0.7040 (mt0) cc_final: 0.6340 (mt0) REVERT: Z 96 SER cc_start: 0.8437 (p) cc_final: 0.8077 (m) REVERT: Z 305 ILE cc_start: 0.8400 (tp) cc_final: 0.7893 (tt) REVERT: b 52 LYS cc_start: 0.9044 (tppp) cc_final: 0.8695 (ttpt) REVERT: b 209 HIS cc_start: 0.8177 (m-70) cc_final: 0.7074 (t-170) REVERT: b 223 LEU cc_start: 0.9183 (tt) cc_final: 0.8909 (tt) REVERT: c 79 ASN cc_start: 0.8181 (OUTLIER) cc_final: 0.7214 (p0) REVERT: c 181 LYS cc_start: 0.8239 (mptt) cc_final: 0.7990 (mmtm) REVERT: c 305 ILE cc_start: 0.8126 (OUTLIER) cc_final: 0.7796 (tp) REVERT: d 61 GLU cc_start: 0.8160 (tm-30) cc_final: 0.7796 (tm-30) REVERT: d 124 ASN cc_start: 0.8390 (t0) cc_final: 0.7913 (t0) REVERT: d 137 GLU cc_start: 0.8477 (mp0) cc_final: 0.8199 (mp0) REVERT: d 267 LEU cc_start: 0.9315 (tp) cc_final: 0.9077 (tp) REVERT: e 137 GLU cc_start: 0.8042 (pm20) cc_final: 0.7663 (pm20) REVERT: e 164 TYR cc_start: 0.8678 (p90) cc_final: 0.8093 (p90) REVERT: e 212 MET cc_start: 0.8334 (ttp) cc_final: 0.7607 (ttp) REVERT: f 124 ASN cc_start: 0.8664 (t0) cc_final: 0.8176 (t0) REVERT: f 296 TYR cc_start: 0.7804 (m-80) cc_final: 0.7053 (m-80) REVERT: g 33 ILE cc_start: 0.7109 (mm) cc_final: 0.6696 (mm) REVERT: g 89 ILE cc_start: 0.8808 (mt) cc_final: 0.8598 (mt) REVERT: g 165 TYR cc_start: 0.8341 (m-80) cc_final: 0.8076 (m-80) REVERT: g 212 MET cc_start: 0.7843 (tmm) cc_final: 0.7513 (tmm) REVERT: h 59 LYS cc_start: 0.8163 (tptt) cc_final: 0.7893 (tptt) REVERT: h 210 ASP cc_start: 0.8185 (m-30) cc_final: 0.7800 (m-30) REVERT: h 212 MET cc_start: 0.8467 (tmm) cc_final: 0.8042 (tmm) REVERT: i 196 THR cc_start: 0.8959 (OUTLIER) cc_final: 0.8611 (p) REVERT: i 212 MET cc_start: 0.8260 (ttt) cc_final: 0.7790 (tpp) REVERT: i 223 LEU cc_start: 0.8556 (mt) cc_final: 0.8040 (pp) REVERT: i 273 GLN cc_start: 0.8592 (tt0) cc_final: 0.8208 (tt0) REVERT: j 59 LYS cc_start: 0.8164 (tppt) cc_final: 0.7824 (tppt) REVERT: j 167 ASN cc_start: 0.8590 (p0) cc_final: 0.8079 (p0) REVERT: j 170 TYR cc_start: 0.8836 (m-80) cc_final: 0.8571 (m-80) REVERT: j 212 MET cc_start: 0.7874 (ttp) cc_final: 0.7502 (ttp) REVERT: k 61 GLU cc_start: 0.8813 (tm-30) cc_final: 0.8363 (tm-30) REVERT: k 83 ASN cc_start: 0.8787 (p0) cc_final: 0.8370 (p0) REVERT: k 137 GLU cc_start: 0.8240 (mp0) cc_final: 0.7871 (mp0) REVERT: l 103 GLU cc_start: 0.7679 (tt0) cc_final: 0.7379 (tt0) REVERT: m 52 LYS cc_start: 0.9114 (tttt) cc_final: 0.8528 (tttt) REVERT: m 181 LYS cc_start: 0.8598 (mtpp) cc_final: 0.8359 (mtmm) REVERT: m 212 MET cc_start: 0.8975 (tpp) cc_final: 0.8717 (tpt) REVERT: m 267 LEU cc_start: 0.9100 (tp) cc_final: 0.8833 (tp) REVERT: n 70 LEU cc_start: 0.9022 (OUTLIER) cc_final: 0.8760 (tp) REVERT: n 137 GLU cc_start: 0.7788 (tp30) cc_final: 0.7485 (tp30) REVERT: n 210 ASP cc_start: 0.8274 (m-30) cc_final: 0.7890 (m-30) REVERT: n 212 MET cc_start: 0.8540 (tmm) cc_final: 0.8230 (tmm) REVERT: o 210 ASP cc_start: 0.7705 (m-30) cc_final: 0.7223 (m-30) REVERT: o 297 GLN cc_start: 0.8613 (pp30) cc_final: 0.7857 (pp30) REVERT: o 299 GLU cc_start: 0.8466 (pm20) cc_final: 0.8132 (pm20) REVERT: p 47 LEU cc_start: 0.8504 (OUTLIER) cc_final: 0.8205 (tt) REVERT: p 61 GLU cc_start: 0.9098 (tm-30) cc_final: 0.8584 (tm-30) REVERT: q 52 LYS cc_start: 0.9176 (tppt) cc_final: 0.8912 (mmtp) REVERT: q 61 GLU cc_start: 0.8484 (tm-30) cc_final: 0.7913 (tp30) REVERT: q 153 ASN cc_start: 0.8210 (t0) cc_final: 0.7922 (t0) REVERT: r 61 GLU cc_start: 0.8052 (tm-30) cc_final: 0.7708 (tm-30) REVERT: r 181 LYS cc_start: 0.8525 (mmtm) cc_final: 0.8127 (mmtm) REVERT: s 212 MET cc_start: 0.8468 (ttp) cc_final: 0.8154 (ttm) REVERT: t 40 TYR cc_start: 0.8874 (t80) cc_final: 0.8466 (t80) REVERT: u 103 GLU cc_start: 0.7446 (tt0) cc_final: 0.6483 (tt0) REVERT: u 124 ASN cc_start: 0.8892 (t0) cc_final: 0.8501 (t0) REVERT: v 297 GLN cc_start: 0.7876 (pt0) cc_final: 0.7261 (pt0) REVERT: w 79 ASN cc_start: 0.8020 (OUTLIER) cc_final: 0.7376 (p0) REVERT: w 124 ASN cc_start: 0.8999 (t0) cc_final: 0.8785 (t0) REVERT: w 245 LEU cc_start: 0.9386 (OUTLIER) cc_final: 0.9075 (pp) REVERT: x 181 LYS cc_start: 0.8337 (mmtt) cc_final: 0.8096 (mmtp) REVERT: y 226 TYR cc_start: 0.9198 (m-80) cc_final: 0.8901 (m-80) REVERT: z 61 GLU cc_start: 0.8177 (tm-30) cc_final: 0.7874 (tm-30) REVERT: z 137 GLU cc_start: 0.7490 (mp0) cc_final: 0.7264 (mp0) REVERT: z 267 LEU cc_start: 0.8478 (OUTLIER) cc_final: 0.7842 (tt) outliers start: 557 outliers final: 508 residues processed: 2390 average time/residue: 1.0325 time to fit residues: 4398.9690 Evaluate side-chains 2460 residues out of total 14640 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 532 poor density : 1928 time to evaluate : 10.347 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 121 SER Chi-restraints excluded: chain 0 residue 152 VAL Chi-restraints excluded: chain 0 residue 160 GLN Chi-restraints excluded: chain 0 residue 230 VAL Chi-restraints excluded: chain 0 residue 282 THR Chi-restraints excluded: chain 0 residue 291 ILE Chi-restraints excluded: chain 1 residue 19 LEU Chi-restraints excluded: chain 1 residue 45 MET Chi-restraints excluded: chain 1 residue 79 ASN Chi-restraints excluded: chain 1 residue 83 ASN Chi-restraints excluded: chain 1 residue 102 VAL Chi-restraints excluded: chain 1 residue 114 THR Chi-restraints excluded: chain 1 residue 163 VAL Chi-restraints excluded: chain 1 residue 214 THR Chi-restraints excluded: chain 1 residue 223 LEU Chi-restraints excluded: chain 1 residue 282 THR Chi-restraints excluded: chain 2 residue 74 VAL Chi-restraints excluded: chain 2 residue 114 THR Chi-restraints excluded: chain 2 residue 156 THR Chi-restraints excluded: chain 2 residue 163 VAL Chi-restraints excluded: chain 2 residue 183 ASP Chi-restraints excluded: chain 2 residue 185 VAL Chi-restraints excluded: chain 2 residue 186 SER Chi-restraints excluded: chain 2 residue 190 LEU Chi-restraints excluded: chain 2 residue 245 LEU Chi-restraints excluded: chain 2 residue 282 THR Chi-restraints excluded: chain 2 residue 289 LEU Chi-restraints excluded: chain 2 residue 290 THR Chi-restraints excluded: chain 3 residue 41 VAL Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 74 VAL Chi-restraints excluded: chain 3 residue 84 THR Chi-restraints excluded: chain 3 residue 116 SER Chi-restraints excluded: chain 3 residue 163 VAL Chi-restraints excluded: chain 3 residue 246 ILE Chi-restraints excluded: chain 4 residue 23 ASP Chi-restraints excluded: chain 4 residue 74 VAL Chi-restraints excluded: chain 4 residue 79 ASN Chi-restraints excluded: chain 4 residue 92 THR Chi-restraints excluded: chain 4 residue 93 VAL Chi-restraints excluded: chain 4 residue 114 THR Chi-restraints excluded: chain 4 residue 142 VAL Chi-restraints excluded: chain 4 residue 183 ASP Chi-restraints excluded: chain 4 residue 245 LEU Chi-restraints excluded: chain 4 residue 285 ILE Chi-restraints excluded: chain 5 residue 34 THR Chi-restraints excluded: chain 5 residue 41 VAL Chi-restraints excluded: chain 5 residue 74 VAL Chi-restraints excluded: chain 5 residue 79 ASN Chi-restraints excluded: chain 5 residue 102 VAL Chi-restraints excluded: chain 5 residue 114 THR Chi-restraints excluded: chain 5 residue 152 VAL Chi-restraints excluded: chain 5 residue 163 VAL Chi-restraints excluded: chain 5 residue 186 SER Chi-restraints excluded: chain 5 residue 245 LEU Chi-restraints excluded: chain 5 residue 246 ILE Chi-restraints excluded: chain 5 residue 255 SER Chi-restraints excluded: chain 5 residue 282 THR Chi-restraints excluded: chain 5 residue 287 SER Chi-restraints excluded: chain 6 residue 23 ASP Chi-restraints excluded: chain 6 residue 50 THR Chi-restraints excluded: chain 6 residue 108 THR Chi-restraints excluded: chain 6 residue 114 THR Chi-restraints excluded: chain 6 residue 156 THR Chi-restraints excluded: chain 6 residue 185 VAL Chi-restraints excluded: chain 6 residue 282 THR Chi-restraints excluded: chain 6 residue 305 ILE Chi-restraints excluded: chain 7 residue 74 VAL Chi-restraints excluded: chain 7 residue 93 VAL Chi-restraints excluded: chain 7 residue 186 SER Chi-restraints excluded: chain 7 residue 214 THR Chi-restraints excluded: chain 7 residue 240 VAL Chi-restraints excluded: chain A residue 74 VAL Chi-restraints excluded: chain A residue 132 THR Chi-restraints excluded: chain A residue 192 ILE Chi-restraints excluded: chain A residue 210 ASP Chi-restraints excluded: chain A residue 232 GLN Chi-restraints excluded: chain A residue 245 LEU Chi-restraints excluded: chain A residue 266 ASP Chi-restraints excluded: chain A residue 271 VAL Chi-restraints excluded: chain B residue 23 ASP Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 141 GLN Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 193 THR Chi-restraints excluded: chain B residue 214 THR Chi-restraints excluded: chain B residue 245 LEU Chi-restraints excluded: chain B residue 271 VAL Chi-restraints excluded: chain B residue 282 THR Chi-restraints excluded: chain C residue 61 GLU Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 71 SER Chi-restraints excluded: chain C residue 79 ASN Chi-restraints excluded: chain C residue 93 VAL Chi-restraints excluded: chain C residue 127 GLU Chi-restraints excluded: chain C residue 142 VAL Chi-restraints excluded: chain C residue 152 VAL Chi-restraints excluded: chain C residue 163 VAL Chi-restraints excluded: chain C residue 271 VAL Chi-restraints excluded: chain D residue 22 LEU Chi-restraints excluded: chain D residue 74 VAL Chi-restraints excluded: chain D residue 78 VAL Chi-restraints excluded: chain D residue 109 THR Chi-restraints excluded: chain D residue 114 THR Chi-restraints excluded: chain D residue 152 VAL Chi-restraints excluded: chain D residue 202 GLN Chi-restraints excluded: chain D residue 209 HIS Chi-restraints excluded: chain D residue 245 LEU Chi-restraints excluded: chain D residue 270 HIS Chi-restraints excluded: chain D residue 271 VAL Chi-restraints excluded: chain D residue 275 GLN Chi-restraints excluded: chain D residue 277 ILE Chi-restraints excluded: chain E residue 73 SER Chi-restraints excluded: chain E residue 114 THR Chi-restraints excluded: chain E residue 161 THR Chi-restraints excluded: chain E residue 214 THR Chi-restraints excluded: chain E residue 290 THR Chi-restraints excluded: chain E residue 295 VAL Chi-restraints excluded: chain E residue 296 TYR Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 79 ASN Chi-restraints excluded: chain F residue 93 VAL Chi-restraints excluded: chain F residue 114 THR Chi-restraints excluded: chain F residue 116 SER Chi-restraints excluded: chain F residue 130 LEU Chi-restraints excluded: chain F residue 138 LEU Chi-restraints excluded: chain F residue 190 LEU Chi-restraints excluded: chain F residue 230 VAL Chi-restraints excluded: chain F residue 245 LEU Chi-restraints excluded: chain F residue 277 ILE Chi-restraints excluded: chain F residue 287 SER Chi-restraints excluded: chain F residue 302 VAL Chi-restraints excluded: chain G residue 19 LEU Chi-restraints excluded: chain G residue 50 THR Chi-restraints excluded: chain G residue 74 VAL Chi-restraints excluded: chain G residue 114 THR Chi-restraints excluded: chain G residue 152 VAL Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 183 ASP Chi-restraints excluded: chain G residue 290 THR Chi-restraints excluded: chain G residue 292 SER Chi-restraints excluded: chain G residue 295 VAL Chi-restraints excluded: chain G residue 304 VAL Chi-restraints excluded: chain H residue 52 LYS Chi-restraints excluded: chain H residue 74 VAL Chi-restraints excluded: chain H residue 138 LEU Chi-restraints excluded: chain H residue 163 VAL Chi-restraints excluded: chain H residue 194 THR Chi-restraints excluded: chain H residue 225 THR Chi-restraints excluded: chain H residue 282 THR Chi-restraints excluded: chain H residue 304 VAL Chi-restraints excluded: chain I residue 112 SER Chi-restraints excluded: chain I residue 114 THR Chi-restraints excluded: chain I residue 163 VAL Chi-restraints excluded: chain I residue 185 VAL Chi-restraints excluded: chain I residue 196 THR Chi-restraints excluded: chain I residue 209 HIS Chi-restraints excluded: chain I residue 290 THR Chi-restraints excluded: chain I residue 291 ILE Chi-restraints excluded: chain I residue 302 VAL Chi-restraints excluded: chain J residue 23 ASP Chi-restraints excluded: chain J residue 41 VAL Chi-restraints excluded: chain J residue 59 LYS Chi-restraints excluded: chain J residue 74 VAL Chi-restraints excluded: chain J residue 114 THR Chi-restraints excluded: chain J residue 145 ASN Chi-restraints excluded: chain J residue 156 THR Chi-restraints excluded: chain J residue 163 VAL Chi-restraints excluded: chain J residue 282 THR Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain K residue 23 ASP Chi-restraints excluded: chain K residue 37 VAL Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain K residue 74 VAL Chi-restraints excluded: chain K residue 114 THR Chi-restraints excluded: chain K residue 156 THR Chi-restraints excluded: chain K residue 183 ASP Chi-restraints excluded: chain K residue 245 LEU Chi-restraints excluded: chain K residue 282 THR Chi-restraints excluded: chain K residue 296 TYR Chi-restraints excluded: chain L residue 23 ASP Chi-restraints excluded: chain L residue 41 VAL Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain L residue 141 GLN Chi-restraints excluded: chain L residue 142 VAL Chi-restraints excluded: chain L residue 163 VAL Chi-restraints excluded: chain L residue 212 MET Chi-restraints excluded: chain L residue 222 THR Chi-restraints excluded: chain M residue 45 MET Chi-restraints excluded: chain M residue 79 ASN Chi-restraints excluded: chain M residue 96 SER Chi-restraints excluded: chain M residue 102 VAL Chi-restraints excluded: chain M residue 156 THR Chi-restraints excluded: chain M residue 183 ASP Chi-restraints excluded: chain M residue 214 THR Chi-restraints excluded: chain M residue 245 LEU Chi-restraints excluded: chain M residue 246 ILE Chi-restraints excluded: chain M residue 287 SER Chi-restraints excluded: chain N residue 19 LEU Chi-restraints excluded: chain N residue 23 ASP Chi-restraints excluded: chain N residue 78 VAL Chi-restraints excluded: chain N residue 156 THR Chi-restraints excluded: chain N residue 157 ASN Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 196 THR Chi-restraints excluded: chain N residue 282 THR Chi-restraints excluded: chain N residue 284 ASN Chi-restraints excluded: chain O residue 37 VAL Chi-restraints excluded: chain O residue 57 ILE Chi-restraints excluded: chain O residue 92 THR Chi-restraints excluded: chain O residue 214 THR Chi-restraints excluded: chain O residue 240 VAL Chi-restraints excluded: chain O residue 293 GLU Chi-restraints excluded: chain P residue 74 VAL Chi-restraints excluded: chain P residue 79 ASN Chi-restraints excluded: chain P residue 114 THR Chi-restraints excluded: chain P residue 183 ASP Chi-restraints excluded: chain P residue 185 VAL Chi-restraints excluded: chain P residue 209 HIS Chi-restraints excluded: chain P residue 210 ASP Chi-restraints excluded: chain P residue 271 VAL Chi-restraints excluded: chain P residue 273 GLN Chi-restraints excluded: chain P residue 287 SER Chi-restraints excluded: chain P residue 290 THR Chi-restraints excluded: chain P residue 291 ILE Chi-restraints excluded: chain Q residue 19 LEU Chi-restraints excluded: chain Q residue 114 THR Chi-restraints excluded: chain Q residue 141 GLN Chi-restraints excluded: chain Q residue 161 THR Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 180 SER Chi-restraints excluded: chain Q residue 196 THR Chi-restraints excluded: chain Q residue 291 ILE Chi-restraints excluded: chain Q residue 295 VAL Chi-restraints excluded: chain Q residue 304 VAL Chi-restraints excluded: chain R residue 19 LEU Chi-restraints excluded: chain R residue 23 ASP Chi-restraints excluded: chain R residue 111 ILE Chi-restraints excluded: chain R residue 185 VAL Chi-restraints excluded: chain R residue 196 THR Chi-restraints excluded: chain R residue 211 ASN Chi-restraints excluded: chain R residue 213 PHE Chi-restraints excluded: chain R residue 282 THR Chi-restraints excluded: chain R residue 292 SER Chi-restraints excluded: chain S residue 74 VAL Chi-restraints excluded: chain S residue 79 ASN Chi-restraints excluded: chain S residue 84 THR Chi-restraints excluded: chain S residue 112 SER Chi-restraints excluded: chain S residue 114 THR Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 138 LEU Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 190 LEU Chi-restraints excluded: chain S residue 282 THR Chi-restraints excluded: chain S residue 287 SER Chi-restraints excluded: chain T residue 19 LEU Chi-restraints excluded: chain T residue 32 ILE Chi-restraints excluded: chain T residue 152 VAL Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 185 VAL Chi-restraints excluded: chain T residue 245 LEU Chi-restraints excluded: chain U residue 245 LEU Chi-restraints excluded: chain U residue 270 HIS Chi-restraints excluded: chain U residue 282 THR Chi-restraints excluded: chain U residue 304 VAL Chi-restraints excluded: chain V residue 41 VAL Chi-restraints excluded: chain V residue 73 SER Chi-restraints excluded: chain V residue 114 THR Chi-restraints excluded: chain V residue 143 TYR Chi-restraints excluded: chain V residue 152 VAL Chi-restraints excluded: chain V residue 161 THR Chi-restraints excluded: chain V residue 240 VAL Chi-restraints excluded: chain V residue 282 THR Chi-restraints excluded: chain V residue 303 SER Chi-restraints excluded: chain V residue 305 ILE Chi-restraints excluded: chain W residue 41 VAL Chi-restraints excluded: chain W residue 57 ILE Chi-restraints excluded: chain W residue 102 VAL Chi-restraints excluded: chain W residue 152 VAL Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 183 ASP Chi-restraints excluded: chain W residue 194 THR Chi-restraints excluded: chain W residue 214 THR Chi-restraints excluded: chain W residue 223 LEU Chi-restraints excluded: chain W residue 224 VAL Chi-restraints excluded: chain W residue 245 LEU Chi-restraints excluded: chain W residue 282 THR Chi-restraints excluded: chain X residue 29 ILE Chi-restraints excluded: chain X residue 118 GLU Chi-restraints excluded: chain X residue 156 THR Chi-restraints excluded: chain X residue 214 THR Chi-restraints excluded: chain Y residue 32 ILE Chi-restraints excluded: chain Y residue 79 ASN Chi-restraints excluded: chain Y residue 138 LEU Chi-restraints excluded: chain Y residue 183 ASP Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 74 VAL Chi-restraints excluded: chain Z residue 79 ASN Chi-restraints excluded: chain Z residue 93 VAL Chi-restraints excluded: chain Z residue 152 VAL Chi-restraints excluded: chain Z residue 163 VAL Chi-restraints excluded: chain Z residue 185 VAL Chi-restraints excluded: chain a residue 19 LEU Chi-restraints excluded: chain a residue 74 VAL Chi-restraints excluded: chain a residue 114 THR Chi-restraints excluded: chain a residue 141 GLN Chi-restraints excluded: chain a residue 154 GLN Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain a residue 248 SER Chi-restraints excluded: chain a residue 260 MET Chi-restraints excluded: chain a residue 285 ILE Chi-restraints excluded: chain b residue 19 LEU Chi-restraints excluded: chain b residue 23 ASP Chi-restraints excluded: chain b residue 79 ASN Chi-restraints excluded: chain b residue 83 ASN Chi-restraints excluded: chain b residue 94 SER Chi-restraints excluded: chain b residue 109 THR Chi-restraints excluded: chain b residue 152 VAL Chi-restraints excluded: chain b residue 156 THR Chi-restraints excluded: chain b residue 163 VAL Chi-restraints excluded: chain b residue 183 ASP Chi-restraints excluded: chain b residue 219 ILE Chi-restraints excluded: chain b residue 282 THR Chi-restraints excluded: chain c residue 62 GLU Chi-restraints excluded: chain c residue 74 VAL Chi-restraints excluded: chain c residue 79 ASN Chi-restraints excluded: chain c residue 143 TYR Chi-restraints excluded: chain c residue 163 VAL Chi-restraints excluded: chain c residue 183 ASP Chi-restraints excluded: chain c residue 196 THR Chi-restraints excluded: chain c residue 214 THR Chi-restraints excluded: chain c residue 282 THR Chi-restraints excluded: chain c residue 291 ILE Chi-restraints excluded: chain c residue 297 GLN Chi-restraints excluded: chain c residue 305 ILE Chi-restraints excluded: chain d residue 23 ASP Chi-restraints excluded: chain d residue 79 ASN Chi-restraints excluded: chain d residue 114 THR Chi-restraints excluded: chain d residue 142 VAL Chi-restraints excluded: chain d residue 163 VAL Chi-restraints excluded: chain d residue 183 ASP Chi-restraints excluded: chain d residue 245 LEU Chi-restraints excluded: chain d residue 260 MET Chi-restraints excluded: chain d residue 282 THR Chi-restraints excluded: chain d residue 291 ILE Chi-restraints excluded: chain e residue 79 ASN Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain e residue 93 VAL Chi-restraints excluded: chain e residue 102 VAL Chi-restraints excluded: chain e residue 196 THR Chi-restraints excluded: chain e residue 214 THR Chi-restraints excluded: chain e residue 245 LEU Chi-restraints excluded: chain e residue 282 THR Chi-restraints excluded: chain e residue 289 LEU Chi-restraints excluded: chain f residue 27 ILE Chi-restraints excluded: chain f residue 74 VAL Chi-restraints excluded: chain f residue 102 VAL Chi-restraints excluded: chain f residue 133 VAL Chi-restraints excluded: chain f residue 185 VAL Chi-restraints excluded: chain f residue 277 ILE Chi-restraints excluded: chain f residue 303 SER Chi-restraints excluded: chain f residue 305 ILE Chi-restraints excluded: chain g residue 63 THR Chi-restraints excluded: chain g residue 79 ASN Chi-restraints excluded: chain g residue 141 GLN Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain g residue 179 LEU Chi-restraints excluded: chain g residue 209 HIS Chi-restraints excluded: chain g residue 285 ILE Chi-restraints excluded: chain h residue 32 ILE Chi-restraints excluded: chain h residue 79 ASN Chi-restraints excluded: chain h residue 140 ASN Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 230 VAL Chi-restraints excluded: chain h residue 282 THR Chi-restraints excluded: chain h residue 291 ILE Chi-restraints excluded: chain h residue 304 VAL Chi-restraints excluded: chain i residue 32 ILE Chi-restraints excluded: chain i residue 65 SER Chi-restraints excluded: chain i residue 74 VAL Chi-restraints excluded: chain i residue 142 VAL Chi-restraints excluded: chain i residue 163 VAL Chi-restraints excluded: chain i residue 180 SER Chi-restraints excluded: chain i residue 196 THR Chi-restraints excluded: chain i residue 214 THR Chi-restraints excluded: chain i residue 271 VAL Chi-restraints excluded: chain i residue 282 THR Chi-restraints excluded: chain i residue 291 ILE Chi-restraints excluded: chain i residue 303 SER Chi-restraints excluded: chain j residue 23 ASP Chi-restraints excluded: chain j residue 40 TYR Chi-restraints excluded: chain j residue 83 ASN Chi-restraints excluded: chain j residue 163 VAL Chi-restraints excluded: chain j residue 183 ASP Chi-restraints excluded: chain j residue 185 VAL Chi-restraints excluded: chain j residue 276 THR Chi-restraints excluded: chain j residue 277 ILE Chi-restraints excluded: chain j residue 282 THR Chi-restraints excluded: chain j residue 290 THR Chi-restraints excluded: chain j residue 291 ILE Chi-restraints excluded: chain k residue 71 SER Chi-restraints excluded: chain k residue 102 VAL Chi-restraints excluded: chain k residue 152 VAL Chi-restraints excluded: chain k residue 214 THR Chi-restraints excluded: chain k residue 277 ILE Chi-restraints excluded: chain k residue 278 THR Chi-restraints excluded: chain k residue 282 THR Chi-restraints excluded: chain k residue 287 SER Chi-restraints excluded: chain k residue 295 VAL Chi-restraints excluded: chain k residue 304 VAL Chi-restraints excluded: chain l residue 114 THR Chi-restraints excluded: chain l residue 237 THR Chi-restraints excluded: chain l residue 240 VAL Chi-restraints excluded: chain l residue 289 LEU Chi-restraints excluded: chain m residue 114 THR Chi-restraints excluded: chain m residue 133 VAL Chi-restraints excluded: chain m residue 142 VAL Chi-restraints excluded: chain m residue 183 ASP Chi-restraints excluded: chain m residue 245 LEU Chi-restraints excluded: chain n residue 23 ASP Chi-restraints excluded: chain n residue 51 GLN Chi-restraints excluded: chain n residue 70 LEU Chi-restraints excluded: chain n residue 152 VAL Chi-restraints excluded: chain n residue 163 VAL Chi-restraints excluded: chain n residue 287 SER Chi-restraints excluded: chain n residue 295 VAL Chi-restraints excluded: chain o residue 23 ASP Chi-restraints excluded: chain o residue 50 THR Chi-restraints excluded: chain o residue 79 ASN Chi-restraints excluded: chain o residue 202 GLN Chi-restraints excluded: chain o residue 289 LEU Chi-restraints excluded: chain p residue 32 ILE Chi-restraints excluded: chain p residue 47 LEU Chi-restraints excluded: chain p residue 101 SER Chi-restraints excluded: chain p residue 138 LEU Chi-restraints excluded: chain p residue 152 VAL Chi-restraints excluded: chain q residue 23 ASP Chi-restraints excluded: chain q residue 41 VAL Chi-restraints excluded: chain q residue 74 VAL Chi-restraints excluded: chain q residue 114 THR Chi-restraints excluded: chain q residue 133 VAL Chi-restraints excluded: chain q residue 163 VAL Chi-restraints excluded: chain q residue 183 ASP Chi-restraints excluded: chain q residue 185 VAL Chi-restraints excluded: chain q residue 245 LEU Chi-restraints excluded: chain q residue 282 THR Chi-restraints excluded: chain q residue 296 TYR Chi-restraints excluded: chain q residue 304 VAL Chi-restraints excluded: chain r residue 32 ILE Chi-restraints excluded: chain r residue 74 VAL Chi-restraints excluded: chain r residue 133 VAL Chi-restraints excluded: chain r residue 142 VAL Chi-restraints excluded: chain r residue 156 THR Chi-restraints excluded: chain r residue 163 VAL Chi-restraints excluded: chain r residue 185 VAL Chi-restraints excluded: chain r residue 243 ASP Chi-restraints excluded: chain r residue 285 ILE Chi-restraints excluded: chain r residue 290 THR Chi-restraints excluded: chain r residue 303 SER Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 74 VAL Chi-restraints excluded: chain s residue 102 VAL Chi-restraints excluded: chain s residue 116 SER Chi-restraints excluded: chain s residue 138 LEU Chi-restraints excluded: chain s residue 141 GLN Chi-restraints excluded: chain s residue 163 VAL Chi-restraints excluded: chain s residue 183 ASP Chi-restraints excluded: chain s residue 185 VAL Chi-restraints excluded: chain s residue 278 THR Chi-restraints excluded: chain s residue 282 THR Chi-restraints excluded: chain s residue 291 ILE Chi-restraints excluded: chain t residue 74 VAL Chi-restraints excluded: chain t residue 152 VAL Chi-restraints excluded: chain t residue 163 VAL Chi-restraints excluded: chain t residue 183 ASP Chi-restraints excluded: chain t residue 245 LEU Chi-restraints excluded: chain u residue 36 SER Chi-restraints excluded: chain u residue 41 VAL Chi-restraints excluded: chain u residue 56 THR Chi-restraints excluded: chain u residue 63 THR Chi-restraints excluded: chain u residue 74 VAL Chi-restraints excluded: chain u residue 79 ASN Chi-restraints excluded: chain u residue 137 GLU Chi-restraints excluded: chain u residue 163 VAL Chi-restraints excluded: chain u residue 186 SER Chi-restraints excluded: chain u residue 250 ILE Chi-restraints excluded: chain v residue 19 LEU Chi-restraints excluded: chain v residue 54 LYS Chi-restraints excluded: chain v residue 59 LYS Chi-restraints excluded: chain v residue 74 VAL Chi-restraints excluded: chain v residue 79 ASN Chi-restraints excluded: chain v residue 92 THR Chi-restraints excluded: chain v residue 183 ASP Chi-restraints excluded: chain v residue 212 MET Chi-restraints excluded: chain v residue 245 LEU Chi-restraints excluded: chain v residue 250 ILE Chi-restraints excluded: chain v residue 267 LEU Chi-restraints excluded: chain v residue 282 THR Chi-restraints excluded: chain v residue 287 SER Chi-restraints excluded: chain v residue 296 TYR Chi-restraints excluded: chain v residue 305 ILE Chi-restraints excluded: chain w residue 23 ASP Chi-restraints excluded: chain w residue 43 ILE Chi-restraints excluded: chain w residue 54 LYS Chi-restraints excluded: chain w residue 79 ASN Chi-restraints excluded: chain w residue 96 SER Chi-restraints excluded: chain w residue 153 ASN Chi-restraints excluded: chain w residue 155 GLN Chi-restraints excluded: chain w residue 163 VAL Chi-restraints excluded: chain w residue 214 THR Chi-restraints excluded: chain w residue 245 LEU Chi-restraints excluded: chain w residue 287 SER Chi-restraints excluded: chain x residue 57 ILE Chi-restraints excluded: chain x residue 152 VAL Chi-restraints excluded: chain x residue 157 ASN Chi-restraints excluded: chain x residue 285 ILE Chi-restraints excluded: chain x residue 303 SER Chi-restraints excluded: chain y residue 138 LEU Chi-restraints excluded: chain y residue 163 VAL Chi-restraints excluded: chain y residue 167 ASN Chi-restraints excluded: chain y residue 230 VAL Chi-restraints excluded: chain y residue 261 ILE Chi-restraints excluded: chain y residue 278 THR Chi-restraints excluded: chain y residue 284 ASN Chi-restraints excluded: chain z residue 37 VAL Chi-restraints excluded: chain z residue 47 LEU Chi-restraints excluded: chain z residue 84 THR Chi-restraints excluded: chain z residue 230 VAL Chi-restraints excluded: chain z residue 267 LEU Chi-restraints excluded: chain z residue 282 THR Chi-restraints excluded: chain z residue 287 SER Chi-restraints excluded: chain z residue 290 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 817 optimal weight: 0.5980 chunk 1058 optimal weight: 0.1980 chunk 1419 optimal weight: 2.9990 chunk 408 optimal weight: 3.9990 chunk 1228 optimal weight: 4.9990 chunk 196 optimal weight: 5.9990 chunk 370 optimal weight: 5.9990 chunk 1334 optimal weight: 0.0770 chunk 558 optimal weight: 0.0980 chunk 1370 optimal weight: 0.9980 chunk 169 optimal weight: 0.9980 overall best weight: 0.3938 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 160 GLN 2 145 ASN ** 2 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 153 ASN ** 3 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 141 GLN ** A 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 155 GLN E 270 HIS G 147 GLN ** H 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 211 ASN ** K 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 79 ASN ** V 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 273 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 275 GLN ** g 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 51 GLN ** q 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 280 GLN ** s 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 273 GLN x 157 ASN ** x 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3813 r_free = 0.3813 target = 0.125691 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3367 r_free = 0.3367 target = 0.095972 restraints weight = 209875.527| |-----------------------------------------------------------------------------| r_work (start): 0.3338 rms_B_bonded: 2.65 r_work: 0.3231 rms_B_bonded: 3.20 restraints_weight: 0.5000 r_work (final): 0.3231 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8358 moved from start: 0.2857 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.054 134340 Z= 0.160 Angle : 0.587 14.212 184800 Z= 0.297 Chirality : 0.046 0.273 22500 Planarity : 0.004 0.055 23040 Dihedral : 4.166 31.895 18663 Min Nonbonded Distance : 2.072 Molprobity Statistics. All-atom Clashscore : 10.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.16 % Favored : 94.84 % Rotamer: Outliers : 3.60 % Allowed : 21.39 % Favored : 75.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.27 (0.07), residues: 17100 helix: 1.72 (0.07), residues: 5148 sheet: 0.36 (0.07), residues: 5010 loop : -2.15 (0.07), residues: 6942 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP 0 88 HIS 0.007 0.001 HIS r 270 PHE 0.030 0.001 PHE g 31 TYR 0.030 0.001 TYR k 164 ARG 0.007 0.001 ARG M 85 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 56751.12 seconds wall clock time: 981 minutes 16.77 seconds (58876.77 seconds total)