Starting phenix.real_space_refine on Mon Mar 11 20:38:55 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6h6e_0149/03_2024/6h6e_0149.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6h6e_0149/03_2024/6h6e_0149.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.95 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6h6e_0149/03_2024/6h6e_0149.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6h6e_0149/03_2024/6h6e_0149.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6h6e_0149/03_2024/6h6e_0149.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6h6e_0149/03_2024/6h6e_0149.pdb" } resolution = 3.95 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= 0.000 sd= 0.003 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 340 5.16 5 C 71402 2.51 5 N 19278 2.21 5 O 21902 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 167": "OE1" <-> "OE2" Residue "A TYR 182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 286": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 303": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 434": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 488": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 519": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 555": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 659": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 695": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 868": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 950": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1018": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1024": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1039": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1040": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1044": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 1176": "OE1" <-> "OE2" Residue "A TYR 1205": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1250": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1270": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1286": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1291": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1322": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1327": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1328": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1424": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1511": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1525": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1567": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1595": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1601": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1641": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1661": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1708": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1711": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1725": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1767": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1768": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1772": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1774": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1789": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1805": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1848": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1883": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1948": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1959": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 2036": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 2099": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 2145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 2147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 2163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 2185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 2251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 2291": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 2301": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 2341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 2351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 2393": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 2395": "OD1" <-> "OD2" Residue "A TYR 2426": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 2464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 2469": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 2472": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 2486": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 2493": "OE1" <-> "OE2" Residue "A TYR 2513": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 167": "OE1" <-> "OE2" Residue "B PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 286": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 303": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 339": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 348": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 434": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 488": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 519": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 555": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 649": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 659": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 695": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 786": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 868": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1018": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1024": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1040": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1044": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1205": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1250": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1270": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1286": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1291": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1322": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1327": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1385": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1424": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1511": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1525": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 1527": "OE1" <-> "OE2" Residue "B TYR 1567": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1595": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1601": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 1616": "NH1" <-> "NH2" Residue "B PHE 1641": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1661": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1708": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1711": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1725": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1767": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1768": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1772": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1774": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1814": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1848": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1883": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1948": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1959": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 2036": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 2062": "OE1" <-> "OE2" Residue "B TYR 2099": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 2145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 2147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 2163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 2185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 2251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 2280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 2291": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 2301": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 2351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 2393": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 2426": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 2460": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 2469": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 2472": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 2513": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 167": "OE1" <-> "OE2" Residue "C PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 286": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 303": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 333": "OE1" <-> "OE2" Residue "C TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 434": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 488": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 519": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 659": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 695": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 786": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 868": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 1006": "OE1" <-> "OE2" Residue "C PHE 1018": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1024": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1040": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1044": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1205": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 1227": "OE1" <-> "OE2" Residue "C TYR 1250": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1270": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1286": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1291": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1327": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1328": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 1365": "OE1" <-> "OE2" Residue "C TYR 1378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1385": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1424": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1511": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1525": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1567": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1595": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1601": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1641": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1661": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1708": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1711": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1725": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 1756": "OE1" <-> "OE2" Residue "C TYR 1767": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1768": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1772": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1774": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1798": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1848": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1868": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1883": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1948": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1959": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1982": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 2036": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 2099": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 2145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 2163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 2185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 2251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 2291": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 2301": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 2341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 2351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 2426": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 2460": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 2464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 2469": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 2472": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 2486": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 2513": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 167": "OE1" <-> "OE2" Residue "D PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 286": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 303": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 434": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 488": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 493": "OE1" <-> "OE2" Residue "D PHE 519": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 649": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 659": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 695": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 842": "OD1" <-> "OD2" Residue "D PHE 868": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 950": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 1018": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1024": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1039": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1040": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 1136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1205": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1250": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 1270": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1286": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1322": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1327": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1328": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 1404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1405": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 1424": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 1511": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 1525": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1567": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1595": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1601": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 1616": "NH1" <-> "NH2" Residue "D PHE 1641": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 1661": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1708": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 1711": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 1725": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1767": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 1768": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 1772": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1798": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1805": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1814": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1848": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1883": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1982": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 2036": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 2099": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 2145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 2163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 2185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 2251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 2277": "OE1" <-> "OE2" Residue "D PHE 2291": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 2301": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 2318": "OE1" <-> "OE2" Residue "D PHE 2351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 2426": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 2460": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 2469": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 2472": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 2513": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 286": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 303": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 348": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 434": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 488": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 519": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 649": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 659": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 695": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 786": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 868": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 950": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 1018": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1024": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1039": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1040": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1044": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 1136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 1176": "OE1" <-> "OE2" Residue "E GLU 1191": "OE1" <-> "OE2" Residue "E TYR 1205": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 1227": "OE1" <-> "OE2" Residue "E TYR 1250": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 1270": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1286": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1291": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1322": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1327": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1328": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 1385": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 1404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1405": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 1424": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 1525": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 1527": "OE1" <-> "OE2" Residue "E TYR 1567": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1595": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1601": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 1616": "NH1" <-> "NH2" Residue "E PHE 1641": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 1661": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1708": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 1711": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 1725": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1767": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 1768": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 1772": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1774": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1798": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1814": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1848": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1883": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 1948": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1959": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 2036": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 2099": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 2147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 2163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 2185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 2251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 2280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 2291": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 2301": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 2341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 2351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 2377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 2393": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 2426": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 2460": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 2464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 2469": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 2472": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 2486": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 2513": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 135": "OE1" <-> "OE2" Residue "F PHE 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 207": "OE1" <-> "OE2" Residue "F TYR 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 290": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 295": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 297": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 474": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 495": "OE1" <-> "OE2" Residue "F PHE 559": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 720": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 738": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 772": "OD1" <-> "OD2" Residue "F PHE 832": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 835": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 839": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 887": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 906": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 941": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 952": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 963": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 1012": "OD1" <-> "OD2" Residue "F TYR 1016": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 1054": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 1074": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 1076": "OE1" <-> "OE2" Residue "F PHE 1080": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 1106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 1111": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 1113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 1160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 1182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 1211": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 1331": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 1405": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 1406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 1425": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 1447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 1456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 1488": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 1559": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 1701": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 1774": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 1822": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 1840": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 1872": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 1881": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 1974": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 2077": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 2078": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 2096": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 2112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 2141": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.25s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 112922 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 19161 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2417, 19161 Classifications: {'peptide': 2417} Link IDs: {'PTRANS': 88, 'TRANS': 2328} Chain breaks: 2 Chain: "B" Number of atoms: 19161 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2417, 19161 Classifications: {'peptide': 2417} Link IDs: {'PTRANS': 88, 'TRANS': 2328} Chain breaks: 2 Chain: "C" Number of atoms: 19161 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2417, 19161 Classifications: {'peptide': 2417} Link IDs: {'PTRANS': 88, 'TRANS': 2328} Chain breaks: 2 Chain: "D" Number of atoms: 19161 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2417, 19161 Classifications: {'peptide': 2417} Link IDs: {'PTRANS': 88, 'TRANS': 2328} Chain breaks: 2 Chain: "E" Number of atoms: 19161 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2417, 19161 Classifications: {'peptide': 2417} Link IDs: {'PTRANS': 88, 'TRANS': 2328} Chain breaks: 2 Chain: "F" Number of atoms: 17117 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2146, 17117 Classifications: {'peptide': 2146} Link IDs: {'PTRANS': 115, 'TRANS': 2030} Chain breaks: 1 Time building chain proxies: 37.44, per 1000 atoms: 0.33 Number of scatterers: 112922 At special positions: 0 Unit cell: (190.38, 189.24, 381.9, 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 340 16.00 O 21902 8.00 N 19278 7.00 C 71402 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: 29.14 Conformation dependent library (CDL) restraints added in 13.0 seconds 28394 Ramachandran restraints generated. 14197 Oldfield, 0 Emsley, 14197 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 26878 Finding SS restraints... Secondary structure from input PDB file: 550 helices and 0 sheets defined 45.3% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.06 Creating SS restraints... Processing helix chain 'A' and resid 71 through 76 Processing helix chain 'A' and resid 77 through 81 Processing helix chain 'A' and resid 86 through 96 Processing helix chain 'A' and resid 98 through 102 Processing helix chain 'A' and resid 114 through 127 Processing helix chain 'A' and resid 137 through 142 Processing helix chain 'A' and resid 143 through 148 Processing helix chain 'A' and resid 151 through 157 Processing helix chain 'A' and resid 161 through 177 Processing helix chain 'A' and resid 181 through 191 removed outlier: 3.736A pdb=" N THR A 191 " --> pdb=" O GLU A 187 " (cutoff:3.500A) Processing helix chain 'A' and resid 201 through 215 Processing helix chain 'A' and resid 218 through 223 Processing helix chain 'A' and resid 224 through 229 Processing helix chain 'A' and resid 232 through 241 removed outlier: 3.526A pdb=" N GLY A 238 " --> pdb=" O ALA A 234 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ILE A 239 " --> pdb=" O SER A 235 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ASN A 240 " --> pdb=" O LEU A 236 " (cutoff:3.500A) Processing helix chain 'A' and resid 244 through 252 Processing helix chain 'A' and resid 259 through 268 Processing helix chain 'A' and resid 272 through 277 Processing helix chain 'A' and resid 278 through 286 Processing helix chain 'A' and resid 289 through 298 Processing helix chain 'A' and resid 337 through 339 No H-bonds generated for 'chain 'A' and resid 337 through 339' Processing helix chain 'A' and resid 398 through 404 Processing helix chain 'A' and resid 433 through 451 Processing helix chain 'A' and resid 453 through 465 Processing helix chain 'A' and resid 471 through 489 Processing helix chain 'A' and resid 491 through 498 Processing helix chain 'A' and resid 513 through 520 Processing helix chain 'A' and resid 523 through 527 Processing helix chain 'A' and resid 545 through 556 Processing helix chain 'A' and resid 558 through 570 Processing helix chain 'A' and resid 581 through 598 Processing helix chain 'A' and resid 601 through 613 Processing helix chain 'A' and resid 618 through 622 Processing helix chain 'A' and resid 623 through 645 Processing helix chain 'A' and resid 647 through 656 Processing helix chain 'A' and resid 664 through 678 Processing helix chain 'A' and resid 687 through 701 Proline residue: A 694 - end of helix Processing helix chain 'A' and resid 704 through 719 Processing helix chain 'A' and resid 726 through 737 Processing helix chain 'A' and resid 748 through 770 removed outlier: 3.585A pdb=" N ILE A 752 " --> pdb=" O THR A 748 " (cutoff:3.500A) Processing helix chain 'A' and resid 772 through 782 Processing helix chain 'A' and resid 783 through 787 Processing helix chain 'A' and resid 797 through 815 Processing helix chain 'A' and resid 817 through 827 Processing helix chain 'A' and resid 831 through 840 Processing helix chain 'A' and resid 842 through 856 Processing helix chain 'A' and resid 870 through 888 Processing helix chain 'A' and resid 890 through 899 Processing helix chain 'A' and resid 903 through 908 Processing helix chain 'A' and resid 911 through 924 Processing helix chain 'A' and resid 927 through 954 Processing helix chain 'A' and resid 963 through 972 Processing helix chain 'A' and resid 984 through 1002 Processing helix chain 'A' and resid 1009 through 1014 removed outlier: 3.520A pdb=" N ILE A1013 " --> pdb=" O ASN A1009 " (cutoff:3.500A) Processing helix chain 'A' and resid 1015 through 1020 Processing helix chain 'A' and resid 1027 through 1040 removed outlier: 3.781A pdb=" N VAL A1038 " --> pdb=" O VAL A1034 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N TYR A1039 " --> pdb=" O SER A1035 " (cutoff:3.500A) Processing helix chain 'A' and resid 1041 through 1044 Processing helix chain 'A' and resid 1054 through 1064 Processing helix chain 'A' and resid 1070 through 1090 Processing helix chain 'A' and resid 1138 through 1141 Processing helix chain 'A' and resid 1153 through 1156 Processing helix chain 'A' and resid 1217 through 1224 removed outlier: 3.715A pdb=" N LEU A1224 " --> pdb=" O LYS A1220 " (cutoff:3.500A) Processing helix chain 'A' and resid 1240 through 1243 Processing helix chain 'A' and resid 1255 through 1262 Processing helix chain 'A' and resid 1279 through 1291 Processing helix chain 'A' and resid 1292 through 1294 No H-bonds generated for 'chain 'A' and resid 1292 through 1294' Processing helix chain 'A' and resid 1326 through 1329 Processing helix chain 'A' and resid 1366 through 1379 Processing helix chain 'A' and resid 1463 through 1468 Processing helix chain 'A' and resid 1494 through 1496 No H-bonds generated for 'chain 'A' and resid 1494 through 1496' Processing helix chain 'A' and resid 1513 through 1517 Processing helix chain 'A' and resid 1608 through 1614 removed outlier: 3.857A pdb=" N VAL A1614 " --> pdb=" O ALA A1610 " (cutoff:3.500A) Processing helix chain 'A' and resid 1620 through 1625 Processing helix chain 'A' and resid 1628 through 1631 Processing helix chain 'A' and resid 1764 through 1773 Processing helix chain 'A' and resid 1773 through 1786 Processing helix chain 'A' and resid 1788 through 1798 Processing helix chain 'A' and resid 1818 through 1823 Processing helix chain 'A' and resid 1830 through 1834 Processing helix chain 'A' and resid 1836 through 1844 Processing helix chain 'A' and resid 1845 through 1870 Processing helix chain 'A' and resid 1872 through 1891 Processing helix chain 'A' and resid 1906 through 1912 Processing helix chain 'A' and resid 1912 through 1922 Processing helix chain 'A' and resid 1943 through 1947 Processing helix chain 'A' and resid 1953 through 1972 Processing helix chain 'A' and resid 2018 through 2105 Processing helix chain 'A' and resid 2108 through 2123 Processing helix chain 'A' and resid 2124 through 2139 Processing helix chain 'A' and resid 2155 through 2244 Processing helix chain 'A' and resid 2247 through 2285 Processing helix chain 'A' and resid 2298 through 2302 Processing helix chain 'A' and resid 2305 through 2324 Processing helix chain 'A' and resid 2337 through 2343 Processing helix chain 'A' and resid 2345 through 2349 Processing helix chain 'A' and resid 2352 through 2363 Processing helix chain 'A' and resid 2380 through 2384 removed outlier: 3.802A pdb=" N LYS A2384 " --> pdb=" O THR A2381 " (cutoff:3.500A) Processing helix chain 'A' and resid 2397 through 2402 removed outlier: 3.564A pdb=" N TYR A2402 " --> pdb=" O ARG A2399 " (cutoff:3.500A) Processing helix chain 'A' and resid 2403 through 2407 Processing helix chain 'A' and resid 2490 through 2494 Processing helix chain 'A' and resid 2497 through 2502 Processing helix chain 'B' and resid 71 through 76 Processing helix chain 'B' and resid 86 through 96 Processing helix chain 'B' and resid 98 through 102 Processing helix chain 'B' and resid 114 through 127 Processing helix chain 'B' and resid 137 through 142 Processing helix chain 'B' and resid 143 through 148 removed outlier: 3.556A pdb=" N SER B 147 " --> pdb=" O PRO B 143 " (cutoff:3.500A) Processing helix chain 'B' and resid 151 through 157 Processing helix chain 'B' and resid 161 through 177 Processing helix chain 'B' and resid 181 through 191 removed outlier: 3.756A pdb=" N THR B 191 " --> pdb=" O GLU B 187 " (cutoff:3.500A) Processing helix chain 'B' and resid 201 through 215 Processing helix chain 'B' and resid 218 through 223 removed outlier: 3.575A pdb=" N ASN B 222 " --> pdb=" O LEU B 218 " (cutoff:3.500A) Processing helix chain 'B' and resid 224 through 229 Processing helix chain 'B' and resid 232 through 241 removed outlier: 3.537A pdb=" N GLY B 238 " --> pdb=" O ALA B 234 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ILE B 239 " --> pdb=" O SER B 235 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N ASN B 240 " --> pdb=" O LEU B 236 " (cutoff:3.500A) Processing helix chain 'B' and resid 244 through 252 Processing helix chain 'B' and resid 256 through 258 No H-bonds generated for 'chain 'B' and resid 256 through 258' Processing helix chain 'B' and resid 259 through 269 Processing helix chain 'B' and resid 272 through 277 Processing helix chain 'B' and resid 278 through 286 Processing helix chain 'B' and resid 289 through 298 Processing helix chain 'B' and resid 337 through 339 No H-bonds generated for 'chain 'B' and resid 337 through 339' Processing helix chain 'B' and resid 398 through 403 Processing helix chain 'B' and resid 433 through 451 Processing helix chain 'B' and resid 453 through 465 Processing helix chain 'B' and resid 471 through 489 Processing helix chain 'B' and resid 491 through 498 Processing helix chain 'B' and resid 513 through 520 Processing helix chain 'B' and resid 545 through 556 removed outlier: 3.846A pdb=" N LEU B 551 " --> pdb=" O ARG B 547 " (cutoff:3.500A) Processing helix chain 'B' and resid 558 through 570 Processing helix chain 'B' and resid 581 through 598 Processing helix chain 'B' and resid 601 through 613 Processing helix chain 'B' and resid 618 through 622 Processing helix chain 'B' and resid 623 through 645 Processing helix chain 'B' and resid 647 through 656 Processing helix chain 'B' and resid 664 through 678 Processing helix chain 'B' and resid 687 through 700 Proline residue: B 694 - end of helix removed outlier: 3.623A pdb=" N ALA B 698 " --> pdb=" O PRO B 694 " (cutoff:3.500A) Processing helix chain 'B' and resid 704 through 719 Processing helix chain 'B' and resid 726 through 738 Processing helix chain 'B' and resid 748 through 770 removed outlier: 3.571A pdb=" N ILE B 752 " --> pdb=" O THR B 748 " (cutoff:3.500A) Processing helix chain 'B' and resid 772 through 782 Processing helix chain 'B' and resid 783 through 787 Processing helix chain 'B' and resid 797 through 815 Processing helix chain 'B' and resid 817 through 827 Processing helix chain 'B' and resid 831 through 840 Processing helix chain 'B' and resid 842 through 856 Processing helix chain 'B' and resid 870 through 888 Processing helix chain 'B' and resid 890 through 899 Processing helix chain 'B' and resid 903 through 907 Processing helix chain 'B' and resid 911 through 924 Processing helix chain 'B' and resid 927 through 954 Processing helix chain 'B' and resid 963 through 972 Processing helix chain 'B' and resid 984 through 1002 Processing helix chain 'B' and resid 1009 through 1014 Processing helix chain 'B' and resid 1015 through 1020 Processing helix chain 'B' and resid 1021 through 1023 No H-bonds generated for 'chain 'B' and resid 1021 through 1023' Processing helix chain 'B' and resid 1027 through 1037 Processing helix chain 'B' and resid 1038 through 1039 No H-bonds generated for 'chain 'B' and resid 1038 through 1039' Processing helix chain 'B' and resid 1040 through 1044 Processing helix chain 'B' and resid 1054 through 1064 Processing helix chain 'B' and resid 1070 through 1090 Processing helix chain 'B' and resid 1138 through 1141 Processing helix chain 'B' and resid 1153 through 1156 Processing helix chain 'B' and resid 1217 through 1223 Processing helix chain 'B' and resid 1240 through 1243 Processing helix chain 'B' and resid 1255 through 1262 Processing helix chain 'B' and resid 1279 through 1291 Processing helix chain 'B' and resid 1292 through 1294 No H-bonds generated for 'chain 'B' and resid 1292 through 1294' Processing helix chain 'B' and resid 1326 through 1329 Processing helix chain 'B' and resid 1366 through 1379 Processing helix chain 'B' and resid 1439 through 1442 Processing helix chain 'B' and resid 1463 through 1468 Processing helix chain 'B' and resid 1494 through 1496 No H-bonds generated for 'chain 'B' and resid 1494 through 1496' Processing helix chain 'B' and resid 1513 through 1517 Processing helix chain 'B' and resid 1544 through 1546 No H-bonds generated for 'chain 'B' and resid 1544 through 1546' Processing helix chain 'B' and resid 1608 through 1617 removed outlier: 4.586A pdb=" N ALA B1615 " --> pdb=" O ARG B1611 " (cutoff:3.500A) Processing helix chain 'B' and resid 1620 through 1625 Processing helix chain 'B' and resid 1628 through 1631 Processing helix chain 'B' and resid 1651 through 1656 Processing helix chain 'B' and resid 1764 through 1773 Processing helix chain 'B' and resid 1773 through 1786 Processing helix chain 'B' and resid 1788 through 1797 Processing helix chain 'B' and resid 1818 through 1823 Processing helix chain 'B' and resid 1830 through 1834 removed outlier: 3.685A pdb=" N ASP B1833 " --> pdb=" O ASP B1830 " (cutoff:3.500A) Processing helix chain 'B' and resid 1836 through 1844 Processing helix chain 'B' and resid 1845 through 1871 Processing helix chain 'B' and resid 1872 through 1891 Processing helix chain 'B' and resid 1906 through 1911 Processing helix chain 'B' and resid 1912 through 1922 removed outlier: 3.558A pdb=" N GLN B1916 " --> pdb=" O ASP B1912 " (cutoff:3.500A) Processing helix chain 'B' and resid 1943 through 1947 Processing helix chain 'B' and resid 1953 through 1972 Processing helix chain 'B' and resid 2018 through 2106 removed outlier: 3.590A pdb=" N ASN B2106 " --> pdb=" O LEU B2102 " (cutoff:3.500A) Processing helix chain 'B' and resid 2108 through 2123 Processing helix chain 'B' and resid 2124 through 2140 Processing helix chain 'B' and resid 2155 through 2244 Processing helix chain 'B' and resid 2247 through 2285 Processing helix chain 'B' and resid 2298 through 2302 Processing helix chain 'B' and resid 2305 through 2323 Processing helix chain 'B' and resid 2337 through 2343 Processing helix chain 'B' and resid 2352 through 2363 Processing helix chain 'B' and resid 2380 through 2384 Processing helix chain 'B' and resid 2393 through 2397 Processing helix chain 'B' and resid 2398 through 2402 Processing helix chain 'B' and resid 2403 through 2407 Processing helix chain 'B' and resid 2490 through 2494 Processing helix chain 'B' and resid 2497 through 2502 Processing helix chain 'C' and resid 71 through 76 Processing helix chain 'C' and resid 77 through 81 Processing helix chain 'C' and resid 86 through 96 Processing helix chain 'C' and resid 98 through 102 Processing helix chain 'C' and resid 116 through 127 Processing helix chain 'C' and resid 137 through 142 Processing helix chain 'C' and resid 142 through 147 removed outlier: 4.086A pdb=" N LYS C 146 " --> pdb=" O ARG C 142 " (cutoff:3.500A) Processing helix chain 'C' and resid 151 through 157 Processing helix chain 'C' and resid 161 through 177 Processing helix chain 'C' and resid 181 through 191 removed outlier: 4.023A pdb=" N THR C 191 " --> pdb=" O GLU C 187 " (cutoff:3.500A) Processing helix chain 'C' and resid 201 through 215 Processing helix chain 'C' and resid 218 through 224 Processing helix chain 'C' and resid 224 through 229 Processing helix chain 'C' and resid 232 through 241 removed outlier: 3.608A pdb=" N GLY C 238 " --> pdb=" O ALA C 234 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ILE C 239 " --> pdb=" O SER C 235 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ASN C 240 " --> pdb=" O LEU C 236 " (cutoff:3.500A) Processing helix chain 'C' and resid 244 through 252 Processing helix chain 'C' and resid 259 through 268 Processing helix chain 'C' and resid 272 through 277 Processing helix chain 'C' and resid 278 through 286 Processing helix chain 'C' and resid 289 through 298 removed outlier: 3.972A pdb=" N PHE C 296 " --> pdb=" O GLU C 292 " (cutoff:3.500A) Processing helix chain 'C' and resid 337 through 339 No H-bonds generated for 'chain 'C' and resid 337 through 339' Processing helix chain 'C' and resid 398 through 403 Processing helix chain 'C' and resid 433 through 451 Processing helix chain 'C' and resid 453 through 465 Processing helix chain 'C' and resid 471 through 489 Processing helix chain 'C' and resid 491 through 498 Processing helix chain 'C' and resid 513 through 520 Processing helix chain 'C' and resid 523 through 527 Processing helix chain 'C' and resid 545 through 556 Processing helix chain 'C' and resid 558 through 570 Processing helix chain 'C' and resid 581 through 598 Processing helix chain 'C' and resid 601 through 613 Processing helix chain 'C' and resid 618 through 622 Processing helix chain 'C' and resid 623 through 645 Processing helix chain 'C' and resid 647 through 656 Processing helix chain 'C' and resid 664 through 678 Processing helix chain 'C' and resid 688 through 701 Proline residue: C 694 - end of helix Processing helix chain 'C' and resid 704 through 719 Processing helix chain 'C' and resid 726 through 737 Processing helix chain 'C' and resid 748 through 770 removed outlier: 3.562A pdb=" N ILE C 752 " --> pdb=" O THR C 748 " (cutoff:3.500A) Processing helix chain 'C' and resid 772 through 782 Processing helix chain 'C' and resid 783 through 787 Processing helix chain 'C' and resid 797 through 815 Processing helix chain 'C' and resid 817 through 827 Processing helix chain 'C' and resid 831 through 840 Processing helix chain 'C' and resid 842 through 856 removed outlier: 3.515A pdb=" N LEU C 846 " --> pdb=" O ASP C 842 " (cutoff:3.500A) Processing helix chain 'C' and resid 870 through 888 Processing helix chain 'C' and resid 890 through 899 Processing helix chain 'C' and resid 903 through 908 Processing helix chain 'C' and resid 911 through 924 Processing helix chain 'C' and resid 927 through 954 Processing helix chain 'C' and resid 963 through 972 Processing helix chain 'C' and resid 984 through 1002 Processing helix chain 'C' and resid 1009 through 1014 Processing helix chain 'C' and resid 1015 through 1020 Processing helix chain 'C' and resid 1021 through 1023 No H-bonds generated for 'chain 'C' and resid 1021 through 1023' Processing helix chain 'C' and resid 1027 through 1040 removed outlier: 3.829A pdb=" N GLY C1033 " --> pdb=" O SER C1029 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N TYR C1039 " --> pdb=" O SER C1035 " (cutoff:3.500A) Processing helix chain 'C' and resid 1041 through 1044 Processing helix chain 'C' and resid 1054 through 1064 Processing helix chain 'C' and resid 1070 through 1090 Processing helix chain 'C' and resid 1138 through 1141 Processing helix chain 'C' and resid 1153 through 1156 Processing helix chain 'C' and resid 1217 through 1223 Processing helix chain 'C' and resid 1240 through 1244 removed outlier: 3.916A pdb=" N THR C1244 " --> pdb=" O GLY C1241 " (cutoff:3.500A) Processing helix chain 'C' and resid 1255 through 1260 removed outlier: 3.566A pdb=" N TYR C1259 " --> pdb=" O THR C1255 " (cutoff:3.500A) Processing helix chain 'C' and resid 1279 through 1291 Processing helix chain 'C' and resid 1292 through 1294 No H-bonds generated for 'chain 'C' and resid 1292 through 1294' Processing helix chain 'C' and resid 1326 through 1329 Processing helix chain 'C' and resid 1366 through 1379 Processing helix chain 'C' and resid 1463 through 1468 Processing helix chain 'C' and resid 1494 through 1496 No H-bonds generated for 'chain 'C' and resid 1494 through 1496' Processing helix chain 'C' and resid 1513 through 1517 Processing helix chain 'C' and resid 1608 through 1618 removed outlier: 3.682A pdb=" N GLN C1612 " --> pdb=" O LEU C1608 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL C1614 " --> pdb=" O ALA C1610 " (cutoff:3.500A) removed outlier: 5.333A pdb=" N ALA C1615 " --> pdb=" O ARG C1611 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N ARG C1616 " --> pdb=" O GLN C1612 " (cutoff:3.500A) Processing helix chain 'C' and resid 1620 through 1625 Processing helix chain 'C' and resid 1628 through 1631 Processing helix chain 'C' and resid 1651 through 1656 Processing helix chain 'C' and resid 1764 through 1773 Processing helix chain 'C' and resid 1773 through 1786 Processing helix chain 'C' and resid 1788 through 1798 Processing helix chain 'C' and resid 1818 through 1823 Processing helix chain 'C' and resid 1830 through 1834 removed outlier: 3.643A pdb=" N SER C1834 " --> pdb=" O PRO C1831 " (cutoff:3.500A) Processing helix chain 'C' and resid 1836 through 1844 Processing helix chain 'C' and resid 1845 through 1871 Processing helix chain 'C' and resid 1872 through 1891 Processing helix chain 'C' and resid 1906 through 1912 Processing helix chain 'C' and resid 1912 through 1922 Processing helix chain 'C' and resid 1943 through 1947 Processing helix chain 'C' and resid 1953 through 1972 Processing helix chain 'C' and resid 2018 through 2105 Processing helix chain 'C' and resid 2108 through 2123 Processing helix chain 'C' and resid 2124 through 2140 Processing helix chain 'C' and resid 2155 through 2244 Processing helix chain 'C' and resid 2247 through 2285 Processing helix chain 'C' and resid 2305 through 2325 Processing helix chain 'C' and resid 2337 through 2343 Processing helix chain 'C' and resid 2345 through 2349 Processing helix chain 'C' and resid 2352 through 2363 Processing helix chain 'C' and resid 2380 through 2384 Processing helix chain 'C' and resid 2394 through 2402 removed outlier: 5.977A pdb=" N ILE C2398 " --> pdb=" O ASP C2395 " (cutoff:3.500A) removed outlier: 5.724A pdb=" N ARG C2399 " --> pdb=" O LEU C2396 " (cutoff:3.500A) Processing helix chain 'C' and resid 2403 through 2407 Processing helix chain 'C' and resid 2437 through 2441 removed outlier: 4.246A pdb=" N GLY C2440 " --> pdb=" O ASP C2437 " (cutoff:3.500A) Processing helix chain 'C' and resid 2490 through 2494 Processing helix chain 'C' and resid 2499 through 2504 Processing helix chain 'D' and resid 71 through 77 Processing helix chain 'D' and resid 78 through 81 Processing helix chain 'D' and resid 86 through 96 Processing helix chain 'D' and resid 98 through 102 Processing helix chain 'D' and resid 114 through 127 Processing helix chain 'D' and resid 137 through 142 Processing helix chain 'D' and resid 142 through 148 removed outlier: 4.265A pdb=" N LYS D 146 " --> pdb=" O ARG D 142 " (cutoff:3.500A) Processing helix chain 'D' and resid 151 through 157 Processing helix chain 'D' and resid 161 through 177 Processing helix chain 'D' and resid 181 through 192 removed outlier: 3.759A pdb=" N THR D 191 " --> pdb=" O GLU D 187 " (cutoff:3.500A) Processing helix chain 'D' and resid 201 through 215 Processing helix chain 'D' and resid 218 through 223 Processing helix chain 'D' and resid 224 through 229 Processing helix chain 'D' and resid 232 through 241 removed outlier: 3.626A pdb=" N GLY D 238 " --> pdb=" O ALA D 234 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE D 239 " --> pdb=" O SER D 235 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ASN D 240 " --> pdb=" O LEU D 236 " (cutoff:3.500A) Processing helix chain 'D' and resid 244 through 252 Processing helix chain 'D' and resid 259 through 269 Processing helix chain 'D' and resid 272 through 277 Processing helix chain 'D' and resid 278 through 286 Processing helix chain 'D' and resid 289 through 298 removed outlier: 3.550A pdb=" N PHE D 296 " --> pdb=" O GLU D 292 " (cutoff:3.500A) Processing helix chain 'D' and resid 337 through 339 No H-bonds generated for 'chain 'D' and resid 337 through 339' Processing helix chain 'D' and resid 398 through 403 Processing helix chain 'D' and resid 433 through 451 Processing helix chain 'D' and resid 453 through 465 Processing helix chain 'D' and resid 471 through 489 Processing helix chain 'D' and resid 491 through 498 Processing helix chain 'D' and resid 513 through 520 Processing helix chain 'D' and resid 523 through 527 Processing helix chain 'D' and resid 545 through 556 Processing helix chain 'D' and resid 558 through 570 Processing helix chain 'D' and resid 581 through 598 Processing helix chain 'D' and resid 601 through 613 Processing helix chain 'D' and resid 618 through 622 Processing helix chain 'D' and resid 623 through 645 Processing helix chain 'D' and resid 647 through 655 Processing helix chain 'D' and resid 664 through 678 Processing helix chain 'D' and resid 687 through 692 Processing helix chain 'D' and resid 692 through 701 removed outlier: 5.395A pdb=" N ALA D 698 " --> pdb=" O PRO D 694 " (cutoff:3.500A) Processing helix chain 'D' and resid 704 through 719 Processing helix chain 'D' and resid 726 through 737 Processing helix chain 'D' and resid 748 through 770 Processing helix chain 'D' and resid 772 through 782 Processing helix chain 'D' and resid 783 through 787 Processing helix chain 'D' and resid 797 through 815 Processing helix chain 'D' and resid 817 through 827 Processing helix chain 'D' and resid 831 through 839 Processing helix chain 'D' and resid 842 through 856 Processing helix chain 'D' and resid 870 through 888 Processing helix chain 'D' and resid 890 through 899 Processing helix chain 'D' and resid 903 through 908 Processing helix chain 'D' and resid 911 through 924 Processing helix chain 'D' and resid 927 through 954 Processing helix chain 'D' and resid 963 through 972 Processing helix chain 'D' and resid 985 through 1002 Processing helix chain 'D' and resid 1009 through 1014 removed outlier: 3.862A pdb=" N ILE D1013 " --> pdb=" O ASN D1009 " (cutoff:3.500A) Processing helix chain 'D' and resid 1015 through 1020 Processing helix chain 'D' and resid 1027 through 1040 removed outlier: 3.733A pdb=" N VAL D1038 " --> pdb=" O VAL D1034 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N TYR D1039 " --> pdb=" O SER D1035 " (cutoff:3.500A) Processing helix chain 'D' and resid 1041 through 1045 Processing helix chain 'D' and resid 1054 through 1064 Processing helix chain 'D' and resid 1070 through 1090 Processing helix chain 'D' and resid 1138 through 1141 Processing helix chain 'D' and resid 1153 through 1156 Processing helix chain 'D' and resid 1217 through 1222 Processing helix chain 'D' and resid 1240 through 1243 Processing helix chain 'D' and resid 1255 through 1262 removed outlier: 3.988A pdb=" N ASN D1261 " --> pdb=" O SER D1258 " (cutoff:3.500A) Processing helix chain 'D' and resid 1279 through 1289 Processing helix chain 'D' and resid 1290 through 1294 Processing helix chain 'D' and resid 1326 through 1329 Processing helix chain 'D' and resid 1366 through 1379 Processing helix chain 'D' and resid 1463 through 1468 Processing helix chain 'D' and resid 1494 through 1496 No H-bonds generated for 'chain 'D' and resid 1494 through 1496' Processing helix chain 'D' and resid 1513 through 1517 Processing helix chain 'D' and resid 1608 through 1618 removed outlier: 3.739A pdb=" N VAL D1614 " --> pdb=" O ALA D1610 " (cutoff:3.500A) removed outlier: 5.325A pdb=" N ALA D1615 " --> pdb=" O ARG D1611 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ARG D1616 " --> pdb=" O GLN D1612 " (cutoff:3.500A) Processing helix chain 'D' and resid 1620 through 1625 Processing helix chain 'D' and resid 1626 through 1631 Processing helix chain 'D' and resid 1651 through 1656 Processing helix chain 'D' and resid 1764 through 1773 Processing helix chain 'D' and resid 1773 through 1786 Processing helix chain 'D' and resid 1788 through 1798 Processing helix chain 'D' and resid 1818 through 1823 Processing helix chain 'D' and resid 1830 through 1834 Processing helix chain 'D' and resid 1836 through 1844 Processing helix chain 'D' and resid 1845 through 1871 Processing helix chain 'D' and resid 1872 through 1891 Processing helix chain 'D' and resid 1906 through 1912 Processing helix chain 'D' and resid 1912 through 1922 Processing helix chain 'D' and resid 1943 through 1947 Processing helix chain 'D' and resid 1953 through 1972 Processing helix chain 'D' and resid 2018 through 2106 Processing helix chain 'D' and resid 2108 through 2123 Processing helix chain 'D' and resid 2124 through 2139 Processing helix chain 'D' and resid 2155 through 2244 Processing helix chain 'D' and resid 2247 through 2285 Processing helix chain 'D' and resid 2298 through 2302 Processing helix chain 'D' and resid 2305 through 2325 Processing helix chain 'D' and resid 2337 through 2343 Processing helix chain 'D' and resid 2345 through 2349 Processing helix chain 'D' and resid 2352 through 2363 Processing helix chain 'D' and resid 2393 through 2397 Processing helix chain 'D' and resid 2398 through 2402 Processing helix chain 'D' and resid 2403 through 2407 Processing helix chain 'D' and resid 2437 through 2441 Processing helix chain 'D' and resid 2490 through 2494 Processing helix chain 'D' and resid 2496 through 2501 removed outlier: 3.536A pdb=" N MET D2500 " --> pdb=" O LYS D2496 " (cutoff:3.500A) Processing helix chain 'D' and resid 2502 through 2504 No H-bonds generated for 'chain 'D' and resid 2502 through 2504' Processing helix chain 'E' and resid 71 through 76 Processing helix chain 'E' and resid 77 through 81 Processing helix chain 'E' and resid 86 through 96 Processing helix chain 'E' and resid 98 through 102 Processing helix chain 'E' and resid 114 through 127 Processing helix chain 'E' and resid 137 through 142 Processing helix chain 'E' and resid 143 through 148 Processing helix chain 'E' and resid 151 through 157 Processing helix chain 'E' and resid 161 through 177 Processing helix chain 'E' and resid 181 through 191 removed outlier: 3.823A pdb=" N THR E 191 " --> pdb=" O GLU E 187 " (cutoff:3.500A) Processing helix chain 'E' and resid 201 through 215 Processing helix chain 'E' and resid 218 through 223 Processing helix chain 'E' and resid 224 through 229 Processing helix chain 'E' and resid 232 through 241 removed outlier: 4.266A pdb=" N GLY E 238 " --> pdb=" O ALA E 234 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N ILE E 239 " --> pdb=" O SER E 235 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ASN E 240 " --> pdb=" O LEU E 236 " (cutoff:3.500A) Processing helix chain 'E' and resid 244 through 252 Processing helix chain 'E' and resid 256 through 258 No H-bonds generated for 'chain 'E' and resid 256 through 258' Processing helix chain 'E' and resid 259 through 266 Processing helix chain 'E' and resid 272 through 277 Processing helix chain 'E' and resid 278 through 286 Processing helix chain 'E' and resid 289 through 298 Processing helix chain 'E' and resid 398 through 403 Processing helix chain 'E' and resid 433 through 451 Processing helix chain 'E' and resid 453 through 465 Processing helix chain 'E' and resid 471 through 489 Processing helix chain 'E' and resid 491 through 498 Processing helix chain 'E' and resid 513 through 520 Processing helix chain 'E' and resid 523 through 527 Processing helix chain 'E' and resid 545 through 556 Processing helix chain 'E' and resid 558 through 570 Processing helix chain 'E' and resid 581 through 598 Processing helix chain 'E' and resid 601 through 613 Processing helix chain 'E' and resid 618 through 622 Processing helix chain 'E' and resid 623 through 645 Processing helix chain 'E' and resid 647 through 656 Processing helix chain 'E' and resid 664 through 678 Processing helix chain 'E' and resid 687 through 701 Proline residue: E 694 - end of helix Processing helix chain 'E' and resid 704 through 719 Processing helix chain 'E' and resid 726 through 737 Processing helix chain 'E' and resid 748 through 770 removed outlier: 3.594A pdb=" N ILE E 752 " --> pdb=" O THR E 748 " (cutoff:3.500A) Processing helix chain 'E' and resid 772 through 782 Processing helix chain 'E' and resid 783 through 787 Processing helix chain 'E' and resid 797 through 814 Processing helix chain 'E' and resid 817 through 827 Processing helix chain 'E' and resid 831 through 839 Processing helix chain 'E' and resid 842 through 856 removed outlier: 3.688A pdb=" N LEU E 846 " --> pdb=" O ASP E 842 " (cutoff:3.500A) Processing helix chain 'E' and resid 863 through 867 Processing helix chain 'E' and resid 870 through 888 Processing helix chain 'E' and resid 890 through 899 Processing helix chain 'E' and resid 903 through 907 Processing helix chain 'E' and resid 911 through 924 Processing helix chain 'E' and resid 927 through 954 Processing helix chain 'E' and resid 963 through 972 Processing helix chain 'E' and resid 985 through 1002 Processing helix chain 'E' and resid 1009 through 1014 removed outlier: 3.531A pdb=" N ILE E1013 " --> pdb=" O ASN E1009 " (cutoff:3.500A) Processing helix chain 'E' and resid 1015 through 1020 Processing helix chain 'E' and resid 1027 through 1040 removed outlier: 4.121A pdb=" N VAL E1038 " --> pdb=" O VAL E1034 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N TYR E1039 " --> pdb=" O SER E1035 " (cutoff:3.500A) Processing helix chain 'E' and resid 1041 through 1044 Processing helix chain 'E' and resid 1054 through 1064 Processing helix chain 'E' and resid 1070 through 1090 Processing helix chain 'E' and resid 1138 through 1141 Processing helix chain 'E' and resid 1153 through 1156 Processing helix chain 'E' and resid 1217 through 1224 Processing helix chain 'E' and resid 1240 through 1243 Processing helix chain 'E' and resid 1255 through 1262 removed outlier: 3.582A pdb=" N ASN E1261 " --> pdb=" O SER E1258 " (cutoff:3.500A) Processing helix chain 'E' and resid 1279 through 1291 Processing helix chain 'E' and resid 1292 through 1294 No H-bonds generated for 'chain 'E' and resid 1292 through 1294' Processing helix chain 'E' and resid 1326 through 1329 Processing helix chain 'E' and resid 1366 through 1379 Processing helix chain 'E' and resid 1463 through 1468 Processing helix chain 'E' and resid 1494 through 1496 No H-bonds generated for 'chain 'E' and resid 1494 through 1496' Processing helix chain 'E' and resid 1513 through 1517 Processing helix chain 'E' and resid 1608 through 1618 removed outlier: 3.610A pdb=" N VAL E1614 " --> pdb=" O ALA E1610 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N ALA E1615 " --> pdb=" O ARG E1611 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG E1616 " --> pdb=" O GLN E1612 " (cutoff:3.500A) Processing helix chain 'E' and resid 1626 through 1631 Processing helix chain 'E' and resid 1651 through 1656 Processing helix chain 'E' and resid 1764 through 1772 Processing helix chain 'E' and resid 1773 through 1786 Processing helix chain 'E' and resid 1788 through 1797 Processing helix chain 'E' and resid 1818 through 1823 Processing helix chain 'E' and resid 1830 through 1834 removed outlier: 3.577A pdb=" N ASP E1833 " --> pdb=" O ASP E1830 " (cutoff:3.500A) Processing helix chain 'E' and resid 1836 through 1844 Processing helix chain 'E' and resid 1845 through 1871 Processing helix chain 'E' and resid 1872 through 1891 Processing helix chain 'E' and resid 1906 through 1912 Processing helix chain 'E' and resid 1912 through 1922 Processing helix chain 'E' and resid 1943 through 1947 Processing helix chain 'E' and resid 1953 through 1972 Processing helix chain 'E' and resid 2018 through 2105 Processing helix chain 'E' and resid 2108 through 2123 Processing helix chain 'E' and resid 2124 through 2140 Processing helix chain 'E' and resid 2155 through 2244 Processing helix chain 'E' and resid 2247 through 2284 Processing helix chain 'E' and resid 2298 through 2302 Processing helix chain 'E' and resid 2305 through 2325 Processing helix chain 'E' and resid 2337 through 2343 Processing helix chain 'E' and resid 2345 through 2349 Processing helix chain 'E' and resid 2352 through 2363 Processing helix chain 'E' and resid 2394 through 2397 Processing helix chain 'E' and resid 2398 through 2402 Processing helix chain 'E' and resid 2403 through 2407 Processing helix chain 'E' and resid 2490 through 2494 Processing helix chain 'E' and resid 2497 through 2502 Processing helix chain 'F' and resid 170 through 172 No H-bonds generated for 'chain 'F' and resid 170 through 172' Processing helix chain 'F' and resid 213 through 220 Processing helix chain 'F' and resid 252 through 254 No H-bonds generated for 'chain 'F' and resid 252 through 254' Processing helix chain 'F' and resid 313 through 319 Processing helix chain 'F' and resid 374 through 379 Processing helix chain 'F' and resid 385 through 388 Processing helix chain 'F' and resid 495 through 498 Processing helix chain 'F' and resid 606 through 608 No H-bonds generated for 'chain 'F' and resid 606 through 608' Processing helix chain 'F' and resid 717 through 732 Processing helix chain 'F' and resid 814 through 819 Processing helix chain 'F' and resid 820 through 825 Processing helix chain 'F' and resid 854 through 864 Processing helix chain 'F' and resid 880 through 885 removed outlier: 3.564A pdb=" N HIS F 884 " --> pdb=" O THR F 881 " (cutoff:3.500A) Processing helix chain 'F' and resid 969 through 974 Processing helix chain 'F' and resid 975 through 976 No H-bonds generated for 'chain 'F' and resid 975 through 976' Processing helix chain 'F' and resid 977 through 981 Processing helix chain 'F' and resid 1017 through 1021 Processing helix chain 'F' and resid 1027 through 1032 Processing helix chain 'F' and resid 1081 through 1087 Processing helix chain 'F' and resid 1093 through 1104 Processing helix chain 'F' and resid 1133 through 1137 Processing helix chain 'F' and resid 1235 through 1241 Processing helix chain 'F' and resid 1264 through 1282 removed outlier: 4.944A pdb=" N GLN F1274 " --> pdb=" O ARG F1270 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N GLN F1277 " --> pdb=" O GLU F1273 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N LYS F1278 " --> pdb=" O GLN F1274 " (cutoff:3.500A) Processing helix chain 'F' and resid 1292 through 1302 Processing helix chain 'F' and resid 1306 through 1316 Processing helix chain 'F' and resid 1414 through 1421 Processing helix chain 'F' and resid 1461 through 1466 Processing helix chain 'F' and resid 1467 through 1470 Processing helix chain 'F' and resid 1484 through 1489 Processing helix chain 'F' and resid 1538 through 1546 Processing helix chain 'F' and resid 1635 through 1641 removed outlier: 3.675A pdb=" N HIS F1641 " --> pdb=" O ALA F1637 " (cutoff:3.500A) Processing helix chain 'F' and resid 1688 through 1694 Processing helix chain 'F' and resid 1865 through 1869 Processing helix chain 'F' and resid 1918 through 1920 No H-bonds generated for 'chain 'F' and resid 1918 through 1920' Processing helix chain 'F' and resid 1922 through 1927 removed outlier: 4.180A pdb=" N ASP F1927 " --> pdb=" O PRO F1923 " (cutoff:3.500A) Processing helix chain 'F' and resid 1928 through 1930 No H-bonds generated for 'chain 'F' and resid 1928 through 1930' Processing helix chain 'F' and resid 2090 through 2095 Processing helix chain 'F' and resid 2100 through 2104 Processing helix chain 'F' and resid 2143 through 2147 4297 hydrogen bonds defined for protein. 12204 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: 36.73 Time building geometry restraints manager: 32.13 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.17 - 1.30: 20131 1.30 - 1.44: 34463 1.44 - 1.58: 60015 1.58 - 1.71: 179 1.71 - 1.85: 620 Bond restraints: 115408 Sorted by residual: bond pdb=" CB HIS B1847 " pdb=" CG HIS B1847 " ideal model delta sigma weight residual 1.497 1.394 0.103 1.40e-02 5.10e+03 5.37e+01 bond pdb=" CB HIS E1847 " pdb=" CG HIS E1847 " ideal model delta sigma weight residual 1.497 1.400 0.097 1.40e-02 5.10e+03 4.79e+01 bond pdb=" CB HIS B1145 " pdb=" CG HIS B1145 " ideal model delta sigma weight residual 1.497 1.400 0.097 1.40e-02 5.10e+03 4.76e+01 bond pdb=" NE1 TRP E1800 " pdb=" CE2 TRP E1800 " ideal model delta sigma weight residual 1.370 1.295 0.075 1.10e-02 8.26e+03 4.64e+01 bond pdb=" CB HIS C1724 " pdb=" CG HIS C1724 " ideal model delta sigma weight residual 1.497 1.402 0.095 1.40e-02 5.10e+03 4.61e+01 ... (remaining 115403 not shown) Histogram of bond angle deviations from ideal: 94.22 - 102.23: 537 102.23 - 110.24: 32137 110.24 - 118.26: 57948 118.26 - 126.27: 64748 126.27 - 134.29: 1484 Bond angle restraints: 156854 Sorted by residual: angle pdb=" N LYS E1738 " pdb=" CA LYS E1738 " pdb=" C LYS E1738 " ideal model delta sigma weight residual 114.31 100.40 13.91 1.29e+00 6.01e-01 1.16e+02 angle pdb=" C ASP A1844 " pdb=" N PRO A1845 " pdb=" CA PRO A1845 " ideal model delta sigma weight residual 119.56 129.46 -9.90 1.02e+00 9.61e-01 9.42e+01 angle pdb=" C SER C1354 " pdb=" N PRO C1355 " pdb=" CA PRO C1355 " ideal model delta sigma weight residual 120.31 129.76 -9.45 9.80e-01 1.04e+00 9.31e+01 angle pdb=" N GLY A1011 " pdb=" CA GLY A1011 " pdb=" C GLY A1011 " ideal model delta sigma weight residual 112.66 97.18 15.48 1.62e+00 3.81e-01 9.13e+01 angle pdb=" N VAL C1004 " pdb=" CA VAL C1004 " pdb=" C VAL C1004 " ideal model delta sigma weight residual 110.72 101.22 9.50 1.01e+00 9.80e-01 8.85e+01 ... (remaining 156849 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.12: 66626 18.12 - 36.24: 1636 36.24 - 54.36: 408 54.36 - 72.48: 319 72.48 - 90.60: 76 Dihedral angle restraints: 69065 sinusoidal: 27262 harmonic: 41803 Sorted by residual: dihedral pdb=" C PHE D1525 " pdb=" N PHE D1525 " pdb=" CA PHE D1525 " pdb=" CB PHE D1525 " ideal model delta harmonic sigma weight residual -122.60 -111.08 -11.52 0 2.50e+00 1.60e-01 2.13e+01 dihedral pdb=" C THR F1780 " pdb=" N THR F1780 " pdb=" CA THR F1780 " pdb=" CB THR F1780 " ideal model delta harmonic sigma weight residual -122.00 -112.00 -10.00 0 2.50e+00 1.60e-01 1.60e+01 dihedral pdb=" C ASN C1025 " pdb=" N ASN C1025 " pdb=" CA ASN C1025 " pdb=" CB ASN C1025 " ideal model delta harmonic sigma weight residual -122.60 -132.45 9.85 0 2.50e+00 1.60e-01 1.55e+01 ... (remaining 69062 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.091: 11664 0.091 - 0.181: 4560 0.181 - 0.272: 980 0.272 - 0.363: 106 0.363 - 0.453: 14 Chirality restraints: 17324 Sorted by residual: chirality pdb=" CA THR F1442 " pdb=" N THR F1442 " pdb=" C THR F1442 " pdb=" CB THR F1442 " both_signs ideal model delta sigma weight residual False 2.53 2.07 0.45 2.00e-01 2.50e+01 5.13e+00 chirality pdb=" CA THR E 198 " pdb=" N THR E 198 " pdb=" C THR E 198 " pdb=" CB THR E 198 " both_signs ideal model delta sigma weight residual False 2.53 2.07 0.45 2.00e-01 2.50e+01 5.12e+00 chirality pdb=" CA ASN C1025 " pdb=" N ASN C1025 " pdb=" C ASN C1025 " pdb=" CB ASN C1025 " both_signs ideal model delta sigma weight residual False 2.51 2.08 0.44 2.00e-01 2.50e+01 4.73e+00 ... (remaining 17321 not shown) Planarity restraints: 20447 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU D 859 " -0.124 5.00e-02 4.00e+02 1.90e-01 5.76e+01 pdb=" N PRO D 860 " 0.328 5.00e-02 4.00e+02 pdb=" CA PRO D 860 " -0.111 5.00e-02 4.00e+02 pdb=" CD PRO D 860 " -0.093 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU B 859 " -0.123 5.00e-02 4.00e+02 1.88e-01 5.68e+01 pdb=" N PRO B 860 " 0.326 5.00e-02 4.00e+02 pdb=" CA PRO B 860 " -0.110 5.00e-02 4.00e+02 pdb=" CD PRO B 860 " -0.093 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU E 859 " 0.123 5.00e-02 4.00e+02 1.87e-01 5.62e+01 pdb=" N PRO E 860 " -0.324 5.00e-02 4.00e+02 pdb=" CA PRO E 860 " 0.109 5.00e-02 4.00e+02 pdb=" CD PRO E 860 " 0.092 5.00e-02 4.00e+02 ... (remaining 20444 not shown) Histogram of nonbonded interaction distances: 1.83 - 2.45: 129 2.45 - 3.06: 84096 3.06 - 3.67: 184378 3.67 - 4.29: 289329 4.29 - 4.90: 449994 Nonbonded interactions: 1007926 Sorted by model distance: nonbonded pdb=" CD1 PHE D2147 " pdb=" CE2 PHE E2147 " model vdw 1.834 3.640 nonbonded pdb=" OG1 THR A1211 " pdb=" OG1 THR B1116 " model vdw 2.188 2.440 nonbonded pdb=" N GLY A1011 " pdb=" O GLY A1011 " model vdw 2.224 2.496 nonbonded pdb=" N GLY E1011 " pdb=" O GLY E1011 " model vdw 2.242 2.496 nonbonded pdb=" OG1 THR A1116 " pdb=" OG1 THR E1211 " model vdw 2.252 2.440 ... (remaining 1007921 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' } 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 group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 4.460 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: 0.090 Extract box with map and model: 24.260 Check model and map are aligned: 1.180 Set scattering table: 0.740 Process input model: 197.520 Find NCS groups from input model: 5.580 Set up NCS constraints: 0.460 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.120 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 236.430 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7997 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.021 0.164 115408 Z= 1.372 Angle : 1.744 18.083 156854 Z= 1.189 Chirality : 0.096 0.453 17324 Planarity : 0.012 0.190 20447 Dihedral : 10.965 90.602 42187 Min Nonbonded Distance : 1.834 Molprobity Statistics. All-atom Clashscore : 1.64 Ramachandran Plot: Outliers : 0.26 % Allowed : 1.88 % Favored : 97.86 % Rotamer: Outliers : 0.01 % Allowed : 0.41 % Favored : 99.58 % Cbeta Deviations : 0.01 % 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: 0.48 (0.06), residues: 14197 helix: 0.07 (0.06), residues: 5662 sheet: 0.89 (0.10), residues: 2581 loop : 0.55 (0.08), residues: 5954 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.077 0.011 TRP C1816 HIS 0.021 0.004 HIS A1667 PHE 0.046 0.006 PHE E1555 TYR 0.091 0.010 TYR A 182 ARG 0.014 0.001 ARG D1369 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28394 Ramachandran restraints generated. 14197 Oldfield, 0 Emsley, 14197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28394 Ramachandran restraints generated. 14197 Oldfield, 0 Emsley, 14197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4584 residues out of total 12188 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 4583 time to evaluate : 9.334 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 102 GLN cc_start: 0.8228 (mt0) cc_final: 0.7961 (tt0) REVERT: A 246 GLU cc_start: 0.8649 (tp30) cc_final: 0.8384 (tp30) REVERT: A 251 LEU cc_start: 0.8797 (mt) cc_final: 0.8537 (mt) REVERT: A 264 TYR cc_start: 0.8793 (t80) cc_final: 0.8233 (t80) REVERT: A 330 ILE cc_start: 0.9200 (mt) cc_final: 0.8875 (tt) REVERT: A 331 THR cc_start: 0.8264 (m) cc_final: 0.7831 (p) REVERT: A 341 MET cc_start: 0.8205 (ptp) cc_final: 0.7787 (ptp) REVERT: A 360 LYS cc_start: 0.8168 (mmtt) cc_final: 0.7891 (mmtm) REVERT: A 382 GLU cc_start: 0.8700 (mt-10) cc_final: 0.8365 (mp0) REVERT: A 410 LEU cc_start: 0.9238 (mp) cc_final: 0.8753 (mt) REVERT: A 496 LEU cc_start: 0.9052 (tp) cc_final: 0.8837 (tp) REVERT: A 514 GLN cc_start: 0.8693 (tt0) cc_final: 0.8326 (tt0) REVERT: A 524 LEU cc_start: 0.8428 (mt) cc_final: 0.7923 (mp) REVERT: A 527 GLN cc_start: 0.8250 (tp40) cc_final: 0.7807 (mp10) REVERT: A 537 ASP cc_start: 0.7446 (t0) cc_final: 0.6971 (t0) REVERT: A 602 ILE cc_start: 0.8801 (mm) cc_final: 0.8515 (mt) REVERT: A 804 LEU cc_start: 0.9366 (mt) cc_final: 0.9116 (mt) REVERT: A 1022 ASP cc_start: 0.8176 (m-30) cc_final: 0.7906 (t70) REVERT: A 1039 TYR cc_start: 0.8767 (m-80) cc_final: 0.8529 (m-80) REVERT: A 1049 MET cc_start: 0.7545 (ppp) cc_final: 0.7174 (ppp) REVERT: A 1074 VAL cc_start: 0.9209 (t) cc_final: 0.8924 (p) REVERT: A 1090 ASN cc_start: 0.8488 (m-40) cc_final: 0.7331 (t0) REVERT: A 1091 LEU cc_start: 0.9061 (mt) cc_final: 0.8779 (mt) REVERT: A 1143 GLU cc_start: 0.6902 (pm20) cc_final: 0.6628 (pm20) REVERT: A 1296 THR cc_start: 0.8721 (p) cc_final: 0.8486 (t) REVERT: A 1349 LEU cc_start: 0.8382 (tp) cc_final: 0.7893 (tt) REVERT: A 1435 GLU cc_start: 0.8642 (tt0) cc_final: 0.8129 (tm-30) REVERT: A 1528 MET cc_start: 0.8241 (mtm) cc_final: 0.7935 (mtm) REVERT: A 1574 VAL cc_start: 0.9172 (t) cc_final: 0.8772 (p) REVERT: A 1608 LEU cc_start: 0.8300 (mt) cc_final: 0.7854 (mp) REVERT: A 1609 PHE cc_start: 0.8388 (t80) cc_final: 0.8114 (t80) REVERT: A 1632 ILE cc_start: 0.8817 (mt) cc_final: 0.8562 (mm) REVERT: A 1680 GLN cc_start: 0.8063 (mm-40) cc_final: 0.7732 (mp10) REVERT: A 1709 MET cc_start: 0.8275 (ttt) cc_final: 0.7981 (tmm) REVERT: A 1819 ARG cc_start: 0.7993 (tpt-90) cc_final: 0.7746 (ttp-170) REVERT: A 1917 ASN cc_start: 0.8051 (m-40) cc_final: 0.7532 (m110) REVERT: A 1973 ASN cc_start: 0.8412 (t0) cc_final: 0.8172 (t0) REVERT: A 2015 SER cc_start: 0.8901 (t) cc_final: 0.8624 (p) REVERT: A 2029 MET cc_start: 0.8699 (mmm) cc_final: 0.8195 (tpp) REVERT: A 2081 GLU cc_start: 0.8658 (mm-30) cc_final: 0.8453 (mm-30) REVERT: A 2165 MET cc_start: 0.8428 (mtm) cc_final: 0.8116 (mmm) REVERT: A 2194 ILE cc_start: 0.9564 (mt) cc_final: 0.9336 (mm) REVERT: A 2195 GLN cc_start: 0.8713 (mm-40) cc_final: 0.8437 (mm-40) REVERT: A 2308 GLU cc_start: 0.7625 (mp0) cc_final: 0.7348 (mp0) REVERT: A 2313 SER cc_start: 0.9345 (m) cc_final: 0.9055 (t) REVERT: A 2413 LYS cc_start: 0.8547 (tptt) cc_final: 0.8314 (ttmt) REVERT: A 2514 THR cc_start: 0.9571 (p) cc_final: 0.9370 (t) REVERT: A 2515 ILE cc_start: 0.9269 (mt) cc_final: 0.8998 (tt) REVERT: B 118 TYR cc_start: 0.7748 (t80) cc_final: 0.7383 (t80) REVERT: B 159 LEU cc_start: 0.9506 (pt) cc_final: 0.9225 (pp) REVERT: B 327 VAL cc_start: 0.8722 (t) cc_final: 0.8518 (p) REVERT: B 407 GLU cc_start: 0.8337 (tt0) cc_final: 0.8045 (tm-30) REVERT: B 447 SER cc_start: 0.8803 (t) cc_final: 0.8545 (p) REVERT: B 525 ASN cc_start: 0.8014 (m-40) cc_final: 0.6422 (t0) REVERT: B 559 ASP cc_start: 0.8074 (m-30) cc_final: 0.7695 (m-30) REVERT: B 596 ASP cc_start: 0.8496 (m-30) cc_final: 0.8194 (m-30) REVERT: B 669 ASN cc_start: 0.9272 (m-40) cc_final: 0.8361 (m-40) REVERT: B 769 THR cc_start: 0.8856 (m) cc_final: 0.8579 (p) REVERT: B 774 ASN cc_start: 0.7857 (m-40) cc_final: 0.7314 (m110) REVERT: B 779 PHE cc_start: 0.9026 (t80) cc_final: 0.8798 (t80) REVERT: B 871 TRP cc_start: 0.8651 (t-100) cc_final: 0.8239 (t-100) REVERT: B 903 ILE cc_start: 0.7539 (mm) cc_final: 0.7053 (pt) REVERT: B 938 LEU cc_start: 0.9561 (mt) cc_final: 0.9299 (mp) REVERT: B 954 VAL cc_start: 0.9321 (t) cc_final: 0.9092 (t) REVERT: B 990 ILE cc_start: 0.8767 (mt) cc_final: 0.8555 (mt) REVERT: B 1058 ASP cc_start: 0.8869 (m-30) cc_final: 0.8631 (m-30) REVERT: B 1081 TYR cc_start: 0.9015 (t80) cc_final: 0.8770 (t80) REVERT: B 1087 GLN cc_start: 0.8591 (tt0) cc_final: 0.8104 (tp-100) REVERT: B 1108 THR cc_start: 0.8592 (m) cc_final: 0.8196 (p) REVERT: B 1170 LEU cc_start: 0.8987 (mp) cc_final: 0.8671 (mp) REVERT: B 1195 ARG cc_start: 0.8238 (ttm170) cc_final: 0.7967 (ttm-80) REVERT: B 1213 ILE cc_start: 0.9037 (mm) cc_final: 0.8592 (mp) REVERT: B 1295 ASP cc_start: 0.8180 (m-30) cc_final: 0.7836 (p0) REVERT: B 1347 SER cc_start: 0.8558 (m) cc_final: 0.8136 (m) REVERT: B 1353 ILE cc_start: 0.8861 (mm) cc_final: 0.8657 (pt) REVERT: B 1372 CYS cc_start: 0.6849 (m) cc_final: 0.6367 (p) REVERT: B 1543 ASN cc_start: 0.8210 (t0) cc_final: 0.7973 (t0) REVERT: B 1568 GLU cc_start: 0.8024 (tt0) cc_final: 0.7730 (tt0) REVERT: B 1613 LEU cc_start: 0.9330 (tp) cc_final: 0.9110 (tp) REVERT: B 1621 ILE cc_start: 0.8203 (mt) cc_final: 0.7985 (tp) REVERT: B 1681 LEU cc_start: 0.8684 (mt) cc_final: 0.8403 (mt) REVERT: B 1766 LEU cc_start: 0.8434 (tp) cc_final: 0.7120 (mt) REVERT: B 1770 GLU cc_start: 0.7703 (mt-10) cc_final: 0.7338 (mt-10) REVERT: B 1817 ASN cc_start: 0.7613 (t0) cc_final: 0.6799 (t0) REVERT: B 1846 MET cc_start: 0.9127 (ptm) cc_final: 0.8922 (mtt) REVERT: B 1852 THR cc_start: 0.9060 (m) cc_final: 0.8693 (p) REVERT: B 1877 ASN cc_start: 0.8060 (m-40) cc_final: 0.7837 (t0) REVERT: B 1878 GLU cc_start: 0.8438 (tt0) cc_final: 0.8127 (tp30) REVERT: B 1881 MET cc_start: 0.7640 (tmm) cc_final: 0.7061 (tmm) REVERT: B 1954 GLU cc_start: 0.8555 (pm20) cc_final: 0.8333 (pm20) REVERT: B 1973 ASN cc_start: 0.9465 (t0) cc_final: 0.9252 (t0) REVERT: B 2002 THR cc_start: 0.7980 (p) cc_final: 0.6888 (t) REVERT: B 2016 LEU cc_start: 0.8702 (mt) cc_final: 0.8484 (tp) REVERT: B 2071 GLN cc_start: 0.8433 (tp40) cc_final: 0.8213 (tp40) REVERT: B 2183 GLU cc_start: 0.8550 (mm-30) cc_final: 0.7961 (mm-30) REVERT: B 2198 ASN cc_start: 0.9008 (m-40) cc_final: 0.8734 (m110) REVERT: B 2202 GLU cc_start: 0.8002 (mt-10) cc_final: 0.7441 (mt-10) REVERT: B 2344 LEU cc_start: 0.8876 (mt) cc_final: 0.8621 (mt) REVERT: C 111 SER cc_start: 0.8494 (t) cc_final: 0.8051 (p) REVERT: C 118 TYR cc_start: 0.8844 (t80) cc_final: 0.8613 (t80) REVERT: C 147 SER cc_start: 0.9224 (m) cc_final: 0.8888 (p) REVERT: C 213 LEU cc_start: 0.9234 (mt) cc_final: 0.8982 (mp) REVERT: C 218 LEU cc_start: 0.7429 (mt) cc_final: 0.7219 (mm) REVERT: C 239 ILE cc_start: 0.9045 (mt) cc_final: 0.8781 (tt) REVERT: C 312 GLN cc_start: 0.8474 (tt0) cc_final: 0.8186 (tt0) REVERT: C 313 LEU cc_start: 0.8559 (tp) cc_final: 0.8323 (tt) REVERT: C 390 GLU cc_start: 0.8593 (mt-10) cc_final: 0.8309 (mt-10) REVERT: C 485 MET cc_start: 0.9098 (mtp) cc_final: 0.8759 (mtp) REVERT: C 520 ASN cc_start: 0.7800 (m-40) cc_final: 0.7439 (m110) REVERT: C 572 ASP cc_start: 0.8035 (m-30) cc_final: 0.7708 (t0) REVERT: C 596 ASP cc_start: 0.8739 (m-30) cc_final: 0.8367 (m-30) REVERT: C 664 THR cc_start: 0.8571 (p) cc_final: 0.7862 (p) REVERT: C 678 LEU cc_start: 0.8836 (mp) cc_final: 0.8419 (mt) REVERT: C 712 LEU cc_start: 0.9723 (mt) cc_final: 0.9523 (mm) REVERT: C 753 VAL cc_start: 0.9421 (t) cc_final: 0.9192 (p) REVERT: C 785 MET cc_start: 0.8744 (mmm) cc_final: 0.8503 (mmt) REVERT: C 889 VAL cc_start: 0.9203 (m) cc_final: 0.8916 (p) REVERT: C 1097 TYR cc_start: 0.8094 (t80) cc_final: 0.7282 (t80) REVERT: C 1172 LEU cc_start: 0.8839 (tp) cc_final: 0.8584 (tp) REVERT: C 1205 TYR cc_start: 0.7855 (m-80) cc_final: 0.7635 (m-80) REVERT: C 1350 LYS cc_start: 0.8916 (mttp) cc_final: 0.8655 (tppt) REVERT: C 1430 TYR cc_start: 0.7936 (m-80) cc_final: 0.7731 (m-80) REVERT: C 1435 GLU cc_start: 0.8308 (tt0) cc_final: 0.8103 (tm-30) REVERT: C 1438 ILE cc_start: 0.9558 (mt) cc_final: 0.9340 (tt) REVERT: C 1454 ASP cc_start: 0.7685 (m-30) cc_final: 0.7469 (m-30) REVERT: C 1471 ILE cc_start: 0.9365 (mt) cc_final: 0.9101 (mm) REVERT: C 1526 ASP cc_start: 0.8534 (m-30) cc_final: 0.8285 (m-30) REVERT: C 1568 GLU cc_start: 0.8278 (tt0) cc_final: 0.7909 (tt0) REVERT: C 1608 LEU cc_start: 0.8719 (mt) cc_final: 0.8323 (tt) REVERT: C 1611 ARG cc_start: 0.6844 (mmt180) cc_final: 0.6402 (mmm160) REVERT: C 1613 LEU cc_start: 0.9166 (tp) cc_final: 0.8960 (tt) REVERT: C 1645 PHE cc_start: 0.7778 (m-80) cc_final: 0.7439 (m-80) REVERT: C 1744 PHE cc_start: 0.8429 (m-80) cc_final: 0.7930 (m-80) REVERT: C 1835 VAL cc_start: 0.7891 (t) cc_final: 0.7467 (t) REVERT: C 1844 ASP cc_start: 0.8266 (m-30) cc_final: 0.7718 (t70) REVERT: C 1846 MET cc_start: 0.8567 (ptm) cc_final: 0.8039 (ptt) REVERT: C 1854 MET cc_start: 0.8584 (mtp) cc_final: 0.7919 (mtp) REVERT: C 1860 LEU cc_start: 0.9474 (mt) cc_final: 0.9266 (mm) REVERT: C 2044 ILE cc_start: 0.9301 (mt) cc_final: 0.8898 (mt) REVERT: C 2115 MET cc_start: 0.8071 (mtm) cc_final: 0.6928 (mtm) REVERT: C 2132 ARG cc_start: 0.8022 (mmt180) cc_final: 0.7780 (mmm-85) REVERT: C 2172 MET cc_start: 0.8799 (mtt) cc_final: 0.8490 (mtp) REVERT: C 2181 GLN cc_start: 0.8834 (tt0) cc_final: 0.7591 (tp40) REVERT: C 2185 TYR cc_start: 0.8592 (m-80) cc_final: 0.7627 (m-10) REVERT: C 2192 TRP cc_start: 0.8508 (m-10) cc_final: 0.8305 (m-10) REVERT: C 2200 GLU cc_start: 0.8575 (tt0) cc_final: 0.8368 (tt0) REVERT: C 2203 LEU cc_start: 0.9105 (mt) cc_final: 0.8551 (tt) REVERT: C 2226 SER cc_start: 0.9207 (t) cc_final: 0.8911 (p) REVERT: C 2238 LEU cc_start: 0.8630 (tp) cc_final: 0.8198 (mm) REVERT: C 2251 TYR cc_start: 0.9024 (m-80) cc_final: 0.8779 (m-80) REVERT: C 2311 MET cc_start: 0.7698 (tpp) cc_final: 0.7315 (mmm) REVERT: C 2462 LEU cc_start: 0.8381 (tp) cc_final: 0.7691 (pp) REVERT: D 103 TYR cc_start: 0.8268 (m-80) cc_final: 0.7828 (m-80) REVERT: D 155 MET cc_start: 0.8890 (tmm) cc_final: 0.8431 (tmm) REVERT: D 174 LYS cc_start: 0.9466 (ttpp) cc_final: 0.9265 (ttpt) REVERT: D 215 ASP cc_start: 0.6405 (t0) cc_final: 0.5048 (t0) REVERT: D 374 ASP cc_start: 0.8605 (m-30) cc_final: 0.8242 (t70) REVERT: D 514 GLN cc_start: 0.8508 (tt0) cc_final: 0.8092 (tt0) REVERT: D 700 LEU cc_start: 0.9120 (mt) cc_final: 0.8871 (mt) REVERT: D 755 TYR cc_start: 0.8731 (t80) cc_final: 0.8327 (t80) REVERT: D 811 VAL cc_start: 0.9060 (t) cc_final: 0.8821 (t) REVERT: D 812 ASN cc_start: 0.8916 (m-40) cc_final: 0.8645 (t0) REVERT: D 833 GLU cc_start: 0.8640 (mp0) cc_final: 0.8140 (mp0) REVERT: D 882 ASN cc_start: 0.8935 (m-40) cc_final: 0.8667 (m-40) REVERT: D 1007 ASN cc_start: 0.7749 (m-40) cc_final: 0.7516 (m-40) REVERT: D 1056 MET cc_start: 0.8567 (mtm) cc_final: 0.8286 (mtm) REVERT: D 1058 ASP cc_start: 0.8705 (m-30) cc_final: 0.8234 (m-30) REVERT: D 1079 MET cc_start: 0.8549 (mmt) cc_final: 0.7839 (mmm) REVERT: D 1093 VAL cc_start: 0.9009 (t) cc_final: 0.8633 (p) REVERT: D 1177 ILE cc_start: 0.8790 (mm) cc_final: 0.8412 (tt) REVERT: D 1324 TRP cc_start: 0.7724 (m100) cc_final: 0.7519 (m100) REVERT: D 1361 HIS cc_start: 0.7116 (m-70) cc_final: 0.6753 (m170) REVERT: D 1396 ASN cc_start: 0.8923 (m-40) cc_final: 0.8531 (p0) REVERT: D 1430 TYR cc_start: 0.6957 (m-80) cc_final: 0.6744 (m-80) REVERT: D 1528 MET cc_start: 0.7916 (ptt) cc_final: 0.7647 (ptm) REVERT: D 1543 ASN cc_start: 0.8646 (t0) cc_final: 0.8224 (p0) REVERT: D 1608 LEU cc_start: 0.8486 (mt) cc_final: 0.8220 (mt) REVERT: D 1680 GLN cc_start: 0.7876 (mm-40) cc_final: 0.7574 (mm-40) REVERT: D 1778 LEU cc_start: 0.8152 (tt) cc_final: 0.7809 (tp) REVERT: D 1828 ASN cc_start: 0.8873 (t0) cc_final: 0.8014 (m-40) REVERT: D 1838 ASP cc_start: 0.7845 (t0) cc_final: 0.7473 (t0) REVERT: D 1842 GLN cc_start: 0.8862 (mt0) cc_final: 0.7985 (mt0) REVERT: D 1853 PHE cc_start: 0.8743 (t80) cc_final: 0.8509 (t80) REVERT: D 1876 LEU cc_start: 0.8502 (mt) cc_final: 0.8263 (mt) REVERT: D 1900 THR cc_start: 0.7088 (p) cc_final: 0.6833 (p) REVERT: D 1958 ASN cc_start: 0.8668 (m-40) cc_final: 0.8161 (m110) REVERT: D 1992 PRO cc_start: 0.7754 (Cg_exo) cc_final: 0.7547 (Cg_endo) REVERT: D 2086 GLU cc_start: 0.7952 (mt-10) cc_final: 0.7650 (mt-10) REVERT: D 2101 LYS cc_start: 0.7827 (tttm) cc_final: 0.7327 (mmmt) REVERT: D 2106 ASN cc_start: 0.8890 (t0) cc_final: 0.8689 (t0) REVERT: D 2108 ASN cc_start: 0.7775 (t0) cc_final: 0.7400 (t0) REVERT: D 2120 SER cc_start: 0.9068 (m) cc_final: 0.8810 (p) REVERT: D 2126 THR cc_start: 0.8536 (p) cc_final: 0.8281 (t) REVERT: D 2159 GLU cc_start: 0.7652 (mm-30) cc_final: 0.7140 (mm-30) REVERT: D 2164 VAL cc_start: 0.8554 (t) cc_final: 0.8268 (t) REVERT: D 2202 GLU cc_start: 0.8298 (mt-10) cc_final: 0.7993 (mt-10) REVERT: D 2273 CYS cc_start: 0.8880 (m) cc_final: 0.8680 (m) REVERT: D 2311 MET cc_start: 0.8792 (tpp) cc_final: 0.8329 (tpp) REVERT: D 2401 ASP cc_start: 0.8494 (m-30) cc_final: 0.8281 (m-30) REVERT: D 2426 TYR cc_start: 0.8419 (m-80) cc_final: 0.8117 (m-80) REVERT: E 113 PHE cc_start: 0.7451 (m-80) cc_final: 0.7095 (m-10) REVERT: E 200 TYR cc_start: 0.7488 (t80) cc_final: 0.6956 (t80) REVERT: E 206 ASN cc_start: 0.8254 (m-40) cc_final: 0.7826 (t0) REVERT: E 220 GLN cc_start: 0.8247 (tp40) cc_final: 0.7942 (tm-30) REVERT: E 264 TYR cc_start: 0.8065 (t80) cc_final: 0.7835 (t80) REVERT: E 342 ASP cc_start: 0.8030 (m-30) cc_final: 0.7656 (m-30) REVERT: E 478 VAL cc_start: 0.9280 (t) cc_final: 0.8941 (t) REVERT: E 484 TYR cc_start: 0.9316 (m-10) cc_final: 0.9083 (m-80) REVERT: E 499 CYS cc_start: 0.8743 (m) cc_final: 0.8521 (m) REVERT: E 505 GLN cc_start: 0.9311 (mt0) cc_final: 0.8133 (mp10) REVERT: E 538 LEU cc_start: 0.9149 (mt) cc_final: 0.8609 (mp) REVERT: E 655 THR cc_start: 0.9182 (p) cc_final: 0.8876 (t) REVERT: E 706 ASN cc_start: 0.8296 (m-40) cc_final: 0.8060 (t0) REVERT: E 725 MET cc_start: 0.8780 (mmm) cc_final: 0.8530 (tpp) REVERT: E 939 ASP cc_start: 0.8821 (m-30) cc_final: 0.8581 (m-30) REVERT: E 967 LEU cc_start: 0.8670 (tp) cc_final: 0.8469 (tp) REVERT: E 972 LEU cc_start: 0.8625 (mt) cc_final: 0.8282 (mp) REVERT: E 977 VAL cc_start: 0.9239 (m) cc_final: 0.8882 (p) REVERT: E 1054 THR cc_start: 0.8693 (p) cc_final: 0.8396 (p) REVERT: E 1058 ASP cc_start: 0.8671 (m-30) cc_final: 0.8149 (t0) REVERT: E 1065 SER cc_start: 0.8376 (m) cc_final: 0.8163 (t) REVERT: E 1086 GLU cc_start: 0.8220 (tt0) cc_final: 0.7879 (tt0) REVERT: E 1090 ASN cc_start: 0.8720 (m-40) cc_final: 0.8344 (p0) REVERT: E 1148 ASP cc_start: 0.8094 (p0) cc_final: 0.7638 (p0) REVERT: E 1193 ASP cc_start: 0.7797 (t0) cc_final: 0.7213 (p0) REVERT: E 1208 THR cc_start: 0.7483 (p) cc_final: 0.7199 (p) REVERT: E 1209 TRP cc_start: 0.8179 (m100) cc_final: 0.7463 (m100) REVERT: E 1248 MET cc_start: 0.8065 (mtm) cc_final: 0.7755 (mtm) REVERT: E 1361 HIS cc_start: 0.7822 (m-70) cc_final: 0.7353 (m90) REVERT: E 1403 MET cc_start: 0.5675 (ptp) cc_final: 0.5422 (mtm) REVERT: E 1533 ASN cc_start: 0.8924 (t0) cc_final: 0.8677 (m110) REVERT: E 1554 THR cc_start: 0.9119 (m) cc_final: 0.8768 (p) REVERT: E 1603 THR cc_start: 0.8417 (m) cc_final: 0.8191 (p) REVERT: E 1608 LEU cc_start: 0.8926 (mt) cc_final: 0.8436 (mt) REVERT: E 1642 TYR cc_start: 0.7715 (m-80) cc_final: 0.7179 (m-80) REVERT: E 1655 HIS cc_start: 0.7246 (m90) cc_final: 0.6823 (m-70) REVERT: E 1663 LEU cc_start: 0.8623 (mt) cc_final: 0.8307 (mp) REVERT: E 1685 ASN cc_start: 0.7262 (m-40) cc_final: 0.5852 (m-40) REVERT: E 1754 SER cc_start: 0.8664 (p) cc_final: 0.8437 (t) REVERT: E 1759 ASP cc_start: 0.7230 (t0) cc_final: 0.6929 (t0) REVERT: E 1874 ASP cc_start: 0.8341 (m-30) cc_final: 0.7398 (t70) REVERT: E 1952 ILE cc_start: 0.9184 (tt) cc_final: 0.8971 (mm) REVERT: E 1954 GLU cc_start: 0.8102 (pm20) cc_final: 0.7670 (pm20) REVERT: E 2103 TYR cc_start: 0.8724 (t80) cc_final: 0.7739 (t80) REVERT: E 2104 ASP cc_start: 0.8742 (m-30) cc_final: 0.8530 (p0) REVERT: E 2197 ASN cc_start: 0.8609 (m-40) cc_final: 0.8330 (m-40) REVERT: E 2248 GLN cc_start: 0.9028 (tt0) cc_final: 0.8496 (tt0) REVERT: E 2250 LEU cc_start: 0.9540 (tp) cc_final: 0.9209 (tt) REVERT: E 2318 GLU cc_start: 0.8599 (tt0) cc_final: 0.8032 (tt0) REVERT: E 2388 GLN cc_start: 0.7800 (mt0) cc_final: 0.7563 (mt0) REVERT: E 2451 SER cc_start: 0.8592 (m) cc_final: 0.8275 (t) REVERT: F 7 PHE cc_start: 0.5773 (m-80) cc_final: 0.4418 (t80) REVERT: F 55 PHE cc_start: 0.8649 (m-80) cc_final: 0.8210 (m-10) REVERT: F 212 CYS cc_start: 0.8043 (m) cc_final: 0.7303 (m) REVERT: F 215 ASP cc_start: 0.8662 (m-30) cc_final: 0.8258 (m-30) REVERT: F 301 THR cc_start: 0.9011 (m) cc_final: 0.8698 (p) REVERT: F 304 LEU cc_start: 0.7735 (mt) cc_final: 0.7182 (mt) REVERT: F 310 MET cc_start: 0.8129 (ttp) cc_final: 0.7906 (ttm) REVERT: F 335 LEU cc_start: 0.9242 (mt) cc_final: 0.8983 (mt) REVERT: F 337 TYR cc_start: 0.7464 (m-80) cc_final: 0.6911 (m-80) REVERT: F 348 PHE cc_start: 0.7402 (m-80) cc_final: 0.7143 (m-80) REVERT: F 349 VAL cc_start: 0.9331 (t) cc_final: 0.9128 (p) REVERT: F 409 LEU cc_start: 0.8605 (mt) cc_final: 0.7884 (mt) REVERT: F 457 ASN cc_start: 0.7158 (m-40) cc_final: 0.6756 (m-40) REVERT: F 490 ASN cc_start: 0.8303 (m-40) cc_final: 0.8101 (p0) REVERT: F 530 ASP cc_start: 0.7320 (p0) cc_final: 0.5977 (p0) REVERT: F 702 MET cc_start: 0.8412 (ttp) cc_final: 0.8190 (ptm) REVERT: F 809 TRP cc_start: 0.8671 (m-90) cc_final: 0.7870 (m-10) REVERT: F 855 ASP cc_start: 0.8828 (m-30) cc_final: 0.8524 (p0) REVERT: F 863 ARG cc_start: 0.8077 (ttt90) cc_final: 0.7839 (tpt-90) REVERT: F 870 LEU cc_start: 0.8936 (mt) cc_final: 0.8676 (mt) REVERT: F 879 ASP cc_start: 0.7226 (p0) cc_final: 0.6088 (t0) REVERT: F 1112 LEU cc_start: 0.9284 (mt) cc_final: 0.9071 (mt) REVERT: F 1215 GLU cc_start: 0.9149 (mt-10) cc_final: 0.8737 (mm-30) REVERT: F 1292 CYS cc_start: 0.8015 (m) cc_final: 0.6696 (m) REVERT: F 1294 LEU cc_start: 0.9189 (tp) cc_final: 0.8818 (tp) REVERT: F 1493 THR cc_start: 0.9204 (m) cc_final: 0.8911 (t) REVERT: F 1528 ASP cc_start: 0.8495 (t0) cc_final: 0.8260 (t0) REVERT: F 1627 GLU cc_start: 0.9416 (mt-10) cc_final: 0.9121 (mm-30) REVERT: F 1643 LEU cc_start: 0.9269 (mt) cc_final: 0.9067 (mt) REVERT: F 1662 LEU cc_start: 0.9058 (mt) cc_final: 0.8701 (mt) REVERT: F 1769 ASP cc_start: 0.9197 (m-30) cc_final: 0.8904 (t0) REVERT: F 1966 ASN cc_start: 0.8493 (m-40) cc_final: 0.8144 (m-40) REVERT: F 1970 GLU cc_start: 0.7715 (tt0) cc_final: 0.7259 (tp30) REVERT: F 1994 GLN cc_start: 0.7737 (tt0) cc_final: 0.7053 (pm20) REVERT: F 2023 THR cc_start: 0.7857 (p) cc_final: 0.5937 (t) REVERT: F 2065 LEU cc_start: 0.8514 (mt) cc_final: 0.7952 (tp) REVERT: F 2078 TYR cc_start: 0.8220 (m-80) cc_final: 0.7924 (m-80) REVERT: F 2140 LEU cc_start: 0.8932 (mt) cc_final: 0.8613 (mm) outliers start: 1 outliers final: 1 residues processed: 4583 average time/residue: 0.9985 time to fit residues: 7849.5546 Evaluate side-chains 2518 residues out of total 12188 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2517 time to evaluate : 9.223 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 1381 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1419 random chunks: chunk 1198 optimal weight: 0.9990 chunk 1075 optimal weight: 0.9980 chunk 596 optimal weight: 1.9990 chunk 367 optimal weight: 5.9990 chunk 725 optimal weight: 3.9990 chunk 574 optimal weight: 0.9990 chunk 1112 optimal weight: 1.9990 chunk 430 optimal weight: 0.0270 chunk 676 optimal weight: 0.9990 chunk 827 optimal weight: 1.9990 chunk 1288 optimal weight: 4.9990 overall best weight: 0.8044 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 154 ASN A 312 GLN A 337 ASN ** A 465 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 467 GLN ** A 669 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 706 ASN A 757 GLN ** A 858 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 953 GLN A1068 GLN A1229 ASN ** A1292 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1447 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1582 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1588 HIS A1671 ASN A1781 GLN A1785 HIS A1815 GLN A1817 ASN A2021 HIS A2041 GLN A2252 ASN B 222 ASN B 433 GLN B 505 GLN ** B 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 844 ASN B 932 ASN B1043 ASN B1087 GLN B1413 ASN B1462 ASN ** B1469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1547 ASN B1671 ASN ** B1813 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2021 HIS B2230 GLN B2248 GLN ** B2414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2427 GLN C 79 HIS C 130 HIS C 153 GLN C 220 GLN C 222 ASN ** C 626 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 767 HIS ** C1087 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1090 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1413 ASN C1752 ASN ** C1877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1888 HIS C1969 ASN C2032 GLN ** C2129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C2430 GLN ** D 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 491 HIS D 751 HIS D 953 GLN D1068 GLN D1087 GLN D1252 GLN ** D1447 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D1748 ASN D1752 ASN D1847 HIS ** D1888 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D2021 HIS ** D2025 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D2321 HIS ** E 222 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 302 ASN E 525 ASN E 527 GLN E 848 GLN E 875 ASN ** E 932 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 935 HIS E 953 GLN E1087 GLN E1152 ASN E1240 GLN E1303 ASN E1397 ASN E1817 ASN E1965 GLN E2021 HIS E2181 GLN ** E2230 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2427 GLN E2459 GLN E2505 ASN F 203 GLN F 230 HIS F 336 ASN ** F 502 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 980 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 989 GLN F1126 HIS F1216 ASN F1252 GLN F1337 GLN F1359 HIS F1564 ASN F1733 GLN ** F1798 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 86 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8084 moved from start: 0.3401 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.087 115408 Z= 0.247 Angle : 0.697 14.339 156854 Z= 0.368 Chirality : 0.043 0.306 17324 Planarity : 0.005 0.127 20447 Dihedral : 4.832 38.504 15542 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 12.66 Ramachandran Plot: Outliers : 0.12 % Allowed : 1.87 % Favored : 98.01 % Rotamer: Outliers : 2.79 % Allowed : 10.86 % Favored : 86.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.72 % 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: 1.29 (0.07), residues: 14197 helix: 1.58 (0.07), residues: 5597 sheet: 0.67 (0.10), residues: 2701 loop : 0.40 (0.08), residues: 5899 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP F1299 HIS 0.013 0.002 HIS B2021 PHE 0.035 0.002 PHE D1525 TYR 0.038 0.002 TYR B2262 ARG 0.014 0.001 ARG A1863 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28394 Ramachandran restraints generated. 14197 Oldfield, 0 Emsley, 14197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28394 Ramachandran restraints generated. 14197 Oldfield, 0 Emsley, 14197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3326 residues out of total 12188 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 340 poor density : 2986 time to evaluate : 9.269 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 155 MET cc_start: 0.8116 (OUTLIER) cc_final: 0.7821 (ttp) REVERT: A 159 LEU cc_start: 0.8833 (OUTLIER) cc_final: 0.8550 (pp) REVERT: A 169 LEU cc_start: 0.9259 (mt) cc_final: 0.9031 (mt) REVERT: A 171 GLU cc_start: 0.8171 (tm-30) cc_final: 0.7930 (tm-30) REVERT: A 200 TYR cc_start: 0.8262 (t80) cc_final: 0.7354 (t80) REVERT: A 246 GLU cc_start: 0.8411 (tp30) cc_final: 0.7963 (tp30) REVERT: A 293 LEU cc_start: 0.8597 (tp) cc_final: 0.8194 (pp) REVERT: A 341 MET cc_start: 0.8149 (ptp) cc_final: 0.7757 (ptp) REVERT: A 356 ASP cc_start: 0.7791 (m-30) cc_final: 0.7531 (t0) REVERT: A 362 PHE cc_start: 0.8419 (t80) cc_final: 0.8134 (t80) REVERT: A 382 GLU cc_start: 0.8784 (mt-10) cc_final: 0.8485 (mp0) REVERT: A 410 LEU cc_start: 0.9073 (mp) cc_final: 0.8653 (mt) REVERT: A 490 ILE cc_start: 0.9343 (pt) cc_final: 0.9034 (pt) REVERT: A 524 LEU cc_start: 0.8465 (mt) cc_final: 0.7773 (mt) REVERT: A 527 GLN cc_start: 0.8268 (tp40) cc_final: 0.7783 (mp10) REVERT: A 537 ASP cc_start: 0.7585 (t0) cc_final: 0.7177 (t0) REVERT: A 538 LEU cc_start: 0.9281 (mt) cc_final: 0.9039 (mp) REVERT: A 582 LEU cc_start: 0.8858 (OUTLIER) cc_final: 0.8628 (tt) REVERT: A 592 LYS cc_start: 0.8991 (tptp) cc_final: 0.8486 (tptt) REVERT: A 596 ASP cc_start: 0.7830 (m-30) cc_final: 0.6984 (m-30) REVERT: A 602 ILE cc_start: 0.8699 (mm) cc_final: 0.8473 (mt) REVERT: A 672 ASP cc_start: 0.7582 (OUTLIER) cc_final: 0.7264 (m-30) REVERT: A 704 SER cc_start: 0.7402 (t) cc_final: 0.6705 (m) REVERT: A 763 GLU cc_start: 0.7375 (tp30) cc_final: 0.7066 (tp30) REVERT: A 892 GLN cc_start: 0.8245 (OUTLIER) cc_final: 0.7906 (tt0) REVERT: A 940 GLU cc_start: 0.8323 (mt-10) cc_final: 0.8095 (pt0) REVERT: A 968 TYR cc_start: 0.8434 (t80) cc_final: 0.8137 (t80) REVERT: A 976 GLN cc_start: 0.7755 (mt0) cc_final: 0.7307 (mt0) REVERT: A 1036 GLN cc_start: 0.8745 (mt0) cc_final: 0.8442 (tt0) REVERT: A 1049 MET cc_start: 0.7596 (ppp) cc_final: 0.7229 (ppp) REVERT: A 1074 VAL cc_start: 0.9175 (t) cc_final: 0.8835 (p) REVERT: A 1091 LEU cc_start: 0.9083 (mt) cc_final: 0.8860 (mt) REVERT: A 1127 ASP cc_start: 0.8514 (t0) cc_final: 0.8075 (t0) REVERT: A 1248 MET cc_start: 0.7475 (mpp) cc_final: 0.7210 (mpp) REVERT: A 1264 MET cc_start: 0.8323 (mmm) cc_final: 0.7804 (mmm) REVERT: A 1349 LEU cc_start: 0.8471 (tp) cc_final: 0.8094 (tp) REVERT: A 1359 ILE cc_start: 0.8766 (OUTLIER) cc_final: 0.8550 (tt) REVERT: A 1376 ASN cc_start: 0.8456 (OUTLIER) cc_final: 0.8104 (t0) REVERT: A 1530 TYR cc_start: 0.7927 (m-80) cc_final: 0.7355 (m-80) REVERT: A 1543 ASN cc_start: 0.8981 (OUTLIER) cc_final: 0.8647 (p0) REVERT: A 1568 GLU cc_start: 0.7826 (tt0) cc_final: 0.7541 (tt0) REVERT: A 1596 MET cc_start: 0.8085 (tmm) cc_final: 0.7659 (tmm) REVERT: A 1603 THR cc_start: 0.9009 (m) cc_final: 0.8688 (p) REVERT: A 1634 GLU cc_start: 0.7436 (pm20) cc_final: 0.7083 (pm20) REVERT: A 1680 GLN cc_start: 0.8193 (mm-40) cc_final: 0.7732 (mp10) REVERT: A 1748 ASN cc_start: 0.7839 (t0) cc_final: 0.7549 (t0) REVERT: A 1816 TRP cc_start: 0.8391 (m100) cc_final: 0.7934 (m100) REVERT: A 1819 ARG cc_start: 0.8396 (tpt-90) cc_final: 0.7990 (ttp-170) REVERT: A 1854 MET cc_start: 0.8068 (mtm) cc_final: 0.7852 (mtm) REVERT: A 1954 GLU cc_start: 0.7635 (tp30) cc_final: 0.7369 (tp30) REVERT: A 1973 ASN cc_start: 0.8417 (t0) cc_final: 0.8203 (t0) REVERT: A 2029 MET cc_start: 0.8676 (mmm) cc_final: 0.8392 (tpp) REVERT: A 2081 GLU cc_start: 0.8771 (mm-30) cc_final: 0.8486 (mm-30) REVERT: A 2165 MET cc_start: 0.8314 (mtm) cc_final: 0.7763 (mmm) REVERT: A 2172 MET cc_start: 0.7997 (mtp) cc_final: 0.7371 (mtp) REVERT: A 2194 ILE cc_start: 0.9529 (mt) cc_final: 0.9306 (mm) REVERT: A 2195 GLN cc_start: 0.8721 (mm-40) cc_final: 0.8279 (mm-40) REVERT: A 2356 GLU cc_start: 0.8598 (mm-30) cc_final: 0.8130 (mm-30) REVERT: B 144 ASP cc_start: 0.8259 (p0) cc_final: 0.7801 (p0) REVERT: B 159 LEU cc_start: 0.9451 (pt) cc_final: 0.9222 (pp) REVERT: B 169 LEU cc_start: 0.9565 (mt) cc_final: 0.9335 (tp) REVERT: B 209 GLU cc_start: 0.8405 (tp30) cc_final: 0.8186 (tp30) REVERT: B 231 MET cc_start: 0.9200 (mmt) cc_final: 0.8782 (mmm) REVERT: B 327 VAL cc_start: 0.8496 (t) cc_final: 0.8273 (p) REVERT: B 335 THR cc_start: 0.8430 (OUTLIER) cc_final: 0.8122 (p) REVERT: B 407 GLU cc_start: 0.8728 (tt0) cc_final: 0.8343 (tt0) REVERT: B 519 PHE cc_start: 0.8911 (m-80) cc_final: 0.8506 (m-10) REVERT: B 567 LYS cc_start: 0.9037 (mmtt) cc_final: 0.8464 (ptmt) REVERT: B 646 TRP cc_start: 0.8163 (m-10) cc_final: 0.7454 (m-10) REVERT: B 658 SER cc_start: 0.8565 (t) cc_final: 0.8143 (p) REVERT: B 774 ASN cc_start: 0.7763 (m-40) cc_final: 0.7370 (m110) REVERT: B 801 LEU cc_start: 0.9492 (mp) cc_final: 0.9280 (mt) REVERT: B 1058 ASP cc_start: 0.8508 (m-30) cc_final: 0.8289 (m-30) REVERT: B 1170 LEU cc_start: 0.8585 (mp) cc_final: 0.8311 (mp) REVERT: B 1194 TYR cc_start: 0.8578 (m-80) cc_final: 0.8229 (m-80) REVERT: B 1195 ARG cc_start: 0.8218 (ttm170) cc_final: 0.8003 (ttm-80) REVERT: B 1331 MET cc_start: 0.8313 (mtm) cc_final: 0.8036 (mtp) REVERT: B 1375 MET cc_start: 0.7703 (OUTLIER) cc_final: 0.7431 (mpp) REVERT: B 1462 ASN cc_start: 0.8837 (OUTLIER) cc_final: 0.8217 (t0) REVERT: B 1463 LYS cc_start: 0.9144 (tptp) cc_final: 0.8823 (tptp) REVERT: B 1466 ASP cc_start: 0.8804 (m-30) cc_final: 0.8344 (m-30) REVERT: B 1544 PHE cc_start: 0.8313 (m-80) cc_final: 0.8091 (m-80) REVERT: B 1598 TRP cc_start: 0.8042 (t60) cc_final: 0.7753 (t60) REVERT: B 1744 PHE cc_start: 0.8500 (m-80) cc_final: 0.8190 (m-80) REVERT: B 1791 GLU cc_start: 0.8304 (mm-30) cc_final: 0.8035 (mm-30) REVERT: B 1852 THR cc_start: 0.8969 (m) cc_final: 0.8589 (p) REVERT: B 1878 GLU cc_start: 0.8513 (tt0) cc_final: 0.8167 (tp30) REVERT: B 1884 MET cc_start: 0.7537 (tpp) cc_final: 0.6909 (tpp) REVERT: B 1954 GLU cc_start: 0.8448 (pm20) cc_final: 0.8242 (pm20) REVERT: B 1973 ASN cc_start: 0.9388 (t0) cc_final: 0.9078 (t0) REVERT: B 2047 GLN cc_start: 0.8785 (tt0) cc_final: 0.8477 (tt0) REVERT: B 2071 GLN cc_start: 0.8516 (tp40) cc_final: 0.8103 (tp40) REVERT: B 2111 GLU cc_start: 0.7847 (mt-10) cc_final: 0.7538 (mt-10) REVERT: B 2115 MET cc_start: 0.8786 (OUTLIER) cc_final: 0.8156 (mtm) REVERT: B 2183 GLU cc_start: 0.8490 (mm-30) cc_final: 0.7653 (mm-30) REVERT: B 2191 GLU cc_start: 0.7857 (tp30) cc_final: 0.7397 (tp30) REVERT: B 2198 ASN cc_start: 0.8955 (m-40) cc_final: 0.8730 (m110) REVERT: B 2224 LYS cc_start: 0.8972 (tttt) cc_final: 0.8539 (ttmm) REVERT: B 2267 ASP cc_start: 0.8971 (m-30) cc_final: 0.8505 (t0) REVERT: B 2311 MET cc_start: 0.8556 (tpp) cc_final: 0.8264 (tpp) REVERT: B 2332 GLU cc_start: 0.7920 (tm-30) cc_final: 0.7624 (tm-30) REVERT: B 2344 LEU cc_start: 0.8839 (mt) cc_final: 0.8582 (mt) REVERT: B 2408 LYS cc_start: 0.7754 (tppt) cc_final: 0.7456 (tppt) REVERT: C 75 GLN cc_start: 0.7188 (tm-30) cc_final: 0.6935 (pp30) REVERT: C 111 SER cc_start: 0.8443 (t) cc_final: 0.8168 (p) REVERT: C 147 SER cc_start: 0.9104 (m) cc_final: 0.8582 (p) REVERT: C 166 ASN cc_start: 0.8768 (m-40) cc_final: 0.8529 (m110) REVERT: C 231 MET cc_start: 0.7999 (mmm) cc_final: 0.7637 (mmm) REVERT: C 313 LEU cc_start: 0.8461 (tp) cc_final: 0.8243 (tt) REVERT: C 341 MET cc_start: 0.8428 (ppp) cc_final: 0.8142 (ppp) REVERT: C 356 ASP cc_start: 0.7680 (p0) cc_final: 0.7362 (p0) REVERT: C 390 GLU cc_start: 0.8522 (mt-10) cc_final: 0.8316 (mt-10) REVERT: C 485 MET cc_start: 0.8977 (mtp) cc_final: 0.8766 (mtp) REVERT: C 518 LEU cc_start: 0.8936 (tp) cc_final: 0.8591 (tp) REVERT: C 520 ASN cc_start: 0.7112 (m-40) cc_final: 0.6819 (m110) REVERT: C 531 THR cc_start: 0.9032 (p) cc_final: 0.8806 (t) REVERT: C 537 ASP cc_start: 0.8129 (t0) cc_final: 0.7582 (m-30) REVERT: C 572 ASP cc_start: 0.7928 (m-30) cc_final: 0.7640 (t0) REVERT: C 725 MET cc_start: 0.8029 (tpp) cc_final: 0.7184 (tpp) REVERT: C 763 GLU cc_start: 0.8319 (tm-30) cc_final: 0.8097 (tm-30) REVERT: C 785 MET cc_start: 0.8504 (mmm) cc_final: 0.8162 (mmt) REVERT: C 915 TRP cc_start: 0.7923 (m100) cc_final: 0.7720 (m100) REVERT: C 1044 TYR cc_start: 0.7306 (m-80) cc_final: 0.6583 (m-10) REVERT: C 1057 MET cc_start: 0.8896 (tpt) cc_final: 0.8633 (tpt) REVERT: C 1097 TYR cc_start: 0.8513 (t80) cc_final: 0.7766 (t80) REVERT: C 1170 LEU cc_start: 0.9212 (tp) cc_final: 0.8962 (tp) REVERT: C 1219 LYS cc_start: 0.9292 (mmmt) cc_final: 0.8697 (ptmt) REVERT: C 1243 ASP cc_start: 0.7152 (t0) cc_final: 0.6936 (t0) REVERT: C 1329 LEU cc_start: 0.9114 (mt) cc_final: 0.8752 (mm) REVERT: C 1354 SER cc_start: 0.9211 (t) cc_final: 0.8912 (p) REVERT: C 1438 ILE cc_start: 0.9429 (mt) cc_final: 0.9155 (tp) REVERT: C 1463 LYS cc_start: 0.8442 (tptt) cc_final: 0.7839 (tptt) REVERT: C 1465 ASP cc_start: 0.8954 (m-30) cc_final: 0.8694 (p0) REVERT: C 1507 LYS cc_start: 0.8440 (mttt) cc_final: 0.8227 (mmpt) REVERT: C 1542 LEU cc_start: 0.9033 (mt) cc_final: 0.8786 (mt) REVERT: C 1568 GLU cc_start: 0.8165 (tt0) cc_final: 0.7915 (tt0) REVERT: C 1613 LEU cc_start: 0.9077 (tp) cc_final: 0.8819 (tt) REVERT: C 1645 PHE cc_start: 0.7864 (m-80) cc_final: 0.7313 (m-80) REVERT: C 1744 PHE cc_start: 0.8493 (m-80) cc_final: 0.8069 (m-80) REVERT: C 1844 ASP cc_start: 0.8085 (m-30) cc_final: 0.7830 (t0) REVERT: C 1848 TYR cc_start: 0.8021 (m-10) cc_final: 0.7820 (m-80) REVERT: C 1869 ARG cc_start: 0.8412 (tpp80) cc_final: 0.7616 (mtt180) REVERT: C 1958 ASN cc_start: 0.8610 (m-40) cc_final: 0.8310 (m-40) REVERT: C 2081 GLU cc_start: 0.9238 (tp30) cc_final: 0.8899 (mt-10) REVERT: C 2172 MET cc_start: 0.8360 (mtt) cc_final: 0.8002 (mtm) REVERT: C 2181 GLN cc_start: 0.8761 (tt0) cc_final: 0.8365 (tp-100) REVERT: C 2183 GLU cc_start: 0.7975 (mm-30) cc_final: 0.7406 (tp30) REVERT: C 2185 TYR cc_start: 0.8485 (m-10) cc_final: 0.8041 (m-10) REVERT: C 2232 GLU cc_start: 0.8718 (tm-30) cc_final: 0.8462 (tm-30) REVERT: C 2308 GLU cc_start: 0.7833 (mp0) cc_final: 0.7570 (mp0) REVERT: C 2430 GLN cc_start: 0.7587 (OUTLIER) cc_final: 0.6976 (mt0) REVERT: C 2462 LEU cc_start: 0.8289 (tp) cc_final: 0.7754 (pp) REVERT: D 109 VAL cc_start: 0.8638 (OUTLIER) cc_final: 0.8388 (m) REVERT: D 167 GLU cc_start: 0.8800 (tm-30) cc_final: 0.8595 (tm-30) REVERT: D 220 GLN cc_start: 0.8010 (mm-40) cc_final: 0.7519 (mm-40) REVERT: D 302 ASN cc_start: 0.7898 (m-40) cc_final: 0.7601 (m-40) REVERT: D 342 ASP cc_start: 0.8291 (t70) cc_final: 0.8074 (t70) REVERT: D 344 GLU cc_start: 0.8409 (mt-10) cc_final: 0.8129 (mt-10) REVERT: D 374 ASP cc_start: 0.8636 (m-30) cc_final: 0.8215 (t70) REVERT: D 514 GLN cc_start: 0.8346 (tt0) cc_final: 0.8069 (tt0) REVERT: D 548 LYS cc_start: 0.8771 (tttm) cc_final: 0.8482 (tttt) REVERT: D 552 LYS cc_start: 0.9096 (mtmt) cc_final: 0.8433 (mtpt) REVERT: D 725 MET cc_start: 0.8618 (mmm) cc_final: 0.7577 (tpp) REVERT: D 812 ASN cc_start: 0.8900 (m-40) cc_final: 0.8489 (t0) REVERT: D 1007 ASN cc_start: 0.8007 (m-40) cc_final: 0.7750 (m-40) REVERT: D 1093 VAL cc_start: 0.8962 (t) cc_final: 0.8522 (p) REVERT: D 1229 ASN cc_start: 0.8226 (t0) cc_final: 0.8020 (t0) REVERT: D 1272 ASP cc_start: 0.8273 (p0) cc_final: 0.7975 (p0) REVERT: D 1357 LEU cc_start: 0.8700 (tt) cc_final: 0.8485 (tp) REVERT: D 1396 ASN cc_start: 0.8859 (m-40) cc_final: 0.8522 (p0) REVERT: D 1466 ASP cc_start: 0.8633 (m-30) cc_final: 0.8397 (m-30) REVERT: D 1473 MET cc_start: 0.8266 (tpp) cc_final: 0.8046 (tpp) REVERT: D 1543 ASN cc_start: 0.8603 (t0) cc_final: 0.8281 (p0) REVERT: D 1675 ILE cc_start: 0.8347 (mt) cc_final: 0.7985 (tp) REVERT: D 1750 LEU cc_start: 0.8672 (mm) cc_final: 0.8450 (mp) REVERT: D 1777 MET cc_start: 0.9210 (mmm) cc_final: 0.9005 (mmt) REVERT: D 1816 TRP cc_start: 0.8269 (m100) cc_final: 0.7514 (m100) REVERT: D 1828 ASN cc_start: 0.8672 (t0) cc_final: 0.8243 (m-40) REVERT: D 1842 GLN cc_start: 0.8811 (mt0) cc_final: 0.8172 (mm-40) REVERT: D 1848 TYR cc_start: 0.8677 (m-10) cc_final: 0.8456 (m-10) REVERT: D 1974 LEU cc_start: 0.8633 (mt) cc_final: 0.8089 (mt) REVERT: D 2101 LYS cc_start: 0.7889 (tttm) cc_final: 0.6940 (tttp) REVERT: D 2159 GLU cc_start: 0.7643 (mm-30) cc_final: 0.7035 (mm-30) REVERT: D 2194 ILE cc_start: 0.8777 (mt) cc_final: 0.8568 (mp) REVERT: D 2426 TYR cc_start: 0.7928 (m-80) cc_final: 0.7669 (m-80) REVERT: E 144 ASP cc_start: 0.8022 (p0) cc_final: 0.7518 (t70) REVERT: E 158 GLU cc_start: 0.7831 (mm-30) cc_final: 0.7133 (mt-10) REVERT: E 246 GLU cc_start: 0.8523 (tp30) cc_final: 0.8311 (tp30) REVERT: E 342 ASP cc_start: 0.8164 (m-30) cc_final: 0.7664 (m-30) REVERT: E 374 ASP cc_start: 0.8565 (m-30) cc_final: 0.8341 (m-30) REVERT: E 444 ILE cc_start: 0.8931 (mt) cc_final: 0.8704 (tt) REVERT: E 457 LEU cc_start: 0.9556 (mp) cc_final: 0.9333 (mp) REVERT: E 505 GLN cc_start: 0.9265 (mt0) cc_final: 0.8331 (mt0) REVERT: E 510 ASN cc_start: 0.8063 (p0) cc_final: 0.7528 (p0) REVERT: E 538 LEU cc_start: 0.9108 (mt) cc_final: 0.8821 (mt) REVERT: E 655 THR cc_start: 0.9181 (p) cc_final: 0.8908 (t) REVERT: E 764 MET cc_start: 0.8920 (mmm) cc_final: 0.8675 (tpt) REVERT: E 916 GLU cc_start: 0.8552 (mt-10) cc_final: 0.8342 (mt-10) REVERT: E 939 ASP cc_start: 0.8574 (m-30) cc_final: 0.8355 (m-30) REVERT: E 967 LEU cc_start: 0.8696 (tp) cc_final: 0.8487 (tp) REVERT: E 1055 LYS cc_start: 0.8362 (mmtt) cc_final: 0.8136 (mtpt) REVERT: E 1086 GLU cc_start: 0.8062 (tt0) cc_final: 0.7638 (tt0) REVERT: E 1148 ASP cc_start: 0.8066 (p0) cc_final: 0.7511 (p0) REVERT: E 1155 LYS cc_start: 0.7862 (OUTLIER) cc_final: 0.7641 (mptt) REVERT: E 1268 TYR cc_start: 0.8054 (m-80) cc_final: 0.7525 (m-80) REVERT: E 1365 GLU cc_start: 0.7351 (mm-30) cc_final: 0.7095 (mm-30) REVERT: E 1378 TYR cc_start: 0.8273 (m-80) cc_final: 0.7833 (m-10) REVERT: E 1533 ASN cc_start: 0.8999 (t0) cc_final: 0.8642 (m110) REVERT: E 1622 ASP cc_start: 0.8034 (m-30) cc_final: 0.7815 (t0) REVERT: E 1623 THR cc_start: 0.7309 (OUTLIER) cc_final: 0.7089 (p) REVERT: E 1642 TYR cc_start: 0.7769 (m-80) cc_final: 0.6637 (m-80) REVERT: E 1655 HIS cc_start: 0.7289 (m90) cc_final: 0.6828 (m-70) REVERT: E 1677 TYR cc_start: 0.8484 (t80) cc_final: 0.8270 (t80) REVERT: E 1756 GLU cc_start: 0.8964 (tp30) cc_final: 0.8648 (tp30) REVERT: E 1786 GLU cc_start: 0.7854 (mm-30) cc_final: 0.7653 (mm-30) REVERT: E 1843 HIS cc_start: 0.7646 (t-90) cc_final: 0.7390 (t70) REVERT: E 1874 ASP cc_start: 0.8268 (m-30) cc_final: 0.7244 (t70) REVERT: E 1952 ILE cc_start: 0.8901 (tt) cc_final: 0.8644 (mm) REVERT: E 1954 GLU cc_start: 0.7923 (pm20) cc_final: 0.7476 (pm20) REVERT: E 1956 MET cc_start: 0.8493 (mmt) cc_final: 0.7959 (mmt) REVERT: E 1965 GLN cc_start: 0.8533 (tp40) cc_final: 0.8122 (tp-100) REVERT: E 2029 MET cc_start: 0.8659 (mmp) cc_final: 0.8402 (tpp) REVERT: E 2094 SER cc_start: 0.9151 (t) cc_final: 0.8725 (p) REVERT: E 2132 ARG cc_start: 0.8170 (mmt-90) cc_final: 0.7909 (mmt-90) REVERT: E 2144 ILE cc_start: 0.9077 (mm) cc_final: 0.8786 (mm) REVERT: E 2172 MET cc_start: 0.8535 (mtt) cc_final: 0.7904 (mtm) REVERT: E 2248 GLN cc_start: 0.8573 (tt0) cc_final: 0.8185 (tm-30) REVERT: F 7 PHE cc_start: 0.5453 (m-80) cc_final: 0.4258 (t80) REVERT: F 36 MET cc_start: 0.7528 (mmp) cc_final: 0.6891 (mmp) REVERT: F 49 ARG cc_start: 0.7666 (mtp-110) cc_final: 0.7065 (mtp180) REVERT: F 55 PHE cc_start: 0.8345 (m-80) cc_final: 0.7891 (m-10) REVERT: F 59 TYR cc_start: 0.8199 (t80) cc_final: 0.7940 (t80) REVERT: F 92 GLU cc_start: 0.8645 (pm20) cc_final: 0.8040 (mp0) REVERT: F 200 ILE cc_start: 0.8983 (mm) cc_final: 0.8696 (mm) REVERT: F 215 ASP cc_start: 0.8406 (m-30) cc_final: 0.7901 (m-30) REVERT: F 409 LEU cc_start: 0.8449 (mt) cc_final: 0.8245 (mt) REVERT: F 490 ASN cc_start: 0.8196 (m-40) cc_final: 0.7884 (p0) REVERT: F 502 GLN cc_start: 0.6730 (mp10) cc_final: 0.6448 (mp10) REVERT: F 511 LEU cc_start: 0.8175 (OUTLIER) cc_final: 0.7870 (mt) REVERT: F 530 ASP cc_start: 0.7651 (p0) cc_final: 0.6744 (p0) REVERT: F 611 TYR cc_start: 0.7975 (m-80) cc_final: 0.7234 (m-80) REVERT: F 661 GLN cc_start: 0.8479 (mm-40) cc_final: 0.8202 (pt0) REVERT: F 678 SER cc_start: 0.8395 (p) cc_final: 0.6787 (p) REVERT: F 809 TRP cc_start: 0.8686 (m-90) cc_final: 0.7741 (m-90) REVERT: F 879 ASP cc_start: 0.7236 (p0) cc_final: 0.6394 (t0) REVERT: F 905 ARG cc_start: 0.7612 (OUTLIER) cc_final: 0.7084 (ptm160) REVERT: F 929 GLN cc_start: 0.8921 (tt0) cc_final: 0.8557 (tt0) REVERT: F 1215 GLU cc_start: 0.8812 (mt-10) cc_final: 0.8277 (mm-30) REVERT: F 1292 CYS cc_start: 0.7750 (m) cc_final: 0.7335 (m) REVERT: F 1342 GLN cc_start: 0.8658 (tt0) cc_final: 0.8451 (tp-100) REVERT: F 1559 TYR cc_start: 0.6437 (p90) cc_final: 0.6220 (p90) REVERT: F 1627 GLU cc_start: 0.9384 (mt-10) cc_final: 0.9051 (mm-30) REVERT: F 1659 LEU cc_start: 0.9183 (OUTLIER) cc_final: 0.8826 (tt) REVERT: F 1662 LEU cc_start: 0.8814 (mt) cc_final: 0.8465 (mt) REVERT: F 1696 LEU cc_start: 0.8480 (mp) cc_final: 0.8178 (mt) REVERT: F 1733 GLN cc_start: 0.9284 (OUTLIER) cc_final: 0.9049 (mm-40) REVERT: F 1769 ASP cc_start: 0.9234 (m-30) cc_final: 0.8867 (t0) REVERT: F 1774 TYR cc_start: 0.7973 (m-80) cc_final: 0.7592 (m-80) REVERT: F 1938 THR cc_start: 0.8918 (p) cc_final: 0.8601 (t) REVERT: F 1947 TRP cc_start: 0.8659 (m100) cc_final: 0.7539 (m100) REVERT: F 1962 ASP cc_start: 0.9421 (t70) cc_final: 0.8444 (t70) REVERT: F 1966 ASN cc_start: 0.8423 (m-40) cc_final: 0.8122 (m-40) REVERT: F 1994 GLN cc_start: 0.7730 (tt0) cc_final: 0.7067 (pm20) REVERT: F 2018 ASP cc_start: 0.7538 (t0) cc_final: 0.6503 (t0) REVERT: F 2130 ASP cc_start: 0.8665 (t0) cc_final: 0.8455 (t0) outliers start: 340 outliers final: 177 residues processed: 3185 average time/residue: 0.9216 time to fit residues: 5169.5903 Evaluate side-chains 2462 residues out of total 12188 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 197 poor density : 2265 time to evaluate : 9.297 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 147 SER Chi-restraints excluded: chain A residue 155 MET Chi-restraints excluded: chain A residue 159 LEU Chi-restraints excluded: chain A residue 207 VAL Chi-restraints excluded: chain A residue 301 SER Chi-restraints excluded: chain A residue 525 ASN Chi-restraints excluded: chain A residue 559 ASP Chi-restraints excluded: chain A residue 582 LEU Chi-restraints excluded: chain A residue 603 ASP Chi-restraints excluded: chain A residue 672 ASP Chi-restraints excluded: chain A residue 802 ILE Chi-restraints excluded: chain A residue 892 GLN Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 972 LEU Chi-restraints excluded: chain A residue 983 THR Chi-restraints excluded: chain A residue 1073 THR Chi-restraints excluded: chain A residue 1193 ASP Chi-restraints excluded: chain A residue 1283 SER Chi-restraints excluded: chain A residue 1359 ILE Chi-restraints excluded: chain A residue 1376 ASN Chi-restraints excluded: chain A residue 1522 SER Chi-restraints excluded: chain A residue 1543 ASN Chi-restraints excluded: chain A residue 1621 ILE Chi-restraints excluded: chain A residue 1683 ASP Chi-restraints excluded: chain A residue 1857 LEU Chi-restraints excluded: chain A residue 1900 THR Chi-restraints excluded: chain A residue 1991 ASP Chi-restraints excluded: chain A residue 2052 LEU Chi-restraints excluded: chain A residue 2070 ILE Chi-restraints excluded: chain A residue 2164 VAL Chi-restraints excluded: chain A residue 2174 THR Chi-restraints excluded: chain A residue 2268 LEU Chi-restraints excluded: chain A residue 2325 ASP Chi-restraints excluded: chain A residue 2428 ASP Chi-restraints excluded: chain A residue 2481 THR Chi-restraints excluded: chain B residue 207 VAL Chi-restraints excluded: chain B residue 335 THR Chi-restraints excluded: chain B residue 398 ASN Chi-restraints excluded: chain B residue 401 ASP Chi-restraints excluded: chain B residue 480 LEU Chi-restraints excluded: chain B residue 494 THR Chi-restraints excluded: chain B residue 619 LEU Chi-restraints excluded: chain B residue 904 GLN Chi-restraints excluded: chain B residue 982 LYS Chi-restraints excluded: chain B residue 1004 VAL Chi-restraints excluded: chain B residue 1014 SER Chi-restraints excluded: chain B residue 1072 ASP Chi-restraints excluded: chain B residue 1116 THR Chi-restraints excluded: chain B residue 1132 ASN Chi-restraints excluded: chain B residue 1229 ASN Chi-restraints excluded: chain B residue 1234 LEU Chi-restraints excluded: chain B residue 1375 MET Chi-restraints excluded: chain B residue 1462 ASN Chi-restraints excluded: chain B residue 1516 ASP Chi-restraints excluded: chain B residue 1701 GLN Chi-restraints excluded: chain B residue 1742 THR Chi-restraints excluded: chain B residue 1857 LEU Chi-restraints excluded: chain B residue 1887 LEU Chi-restraints excluded: chain B residue 1963 LEU Chi-restraints excluded: chain B residue 2070 ILE Chi-restraints excluded: chain B residue 2115 MET Chi-restraints excluded: chain B residue 2125 THR Chi-restraints excluded: chain B residue 2325 ASP Chi-restraints excluded: chain B residue 2433 LEU Chi-restraints excluded: chain C residue 158 GLU Chi-restraints excluded: chain C residue 244 SER Chi-restraints excluded: chain C residue 250 ILE Chi-restraints excluded: chain C residue 473 ASP Chi-restraints excluded: chain C residue 612 VAL Chi-restraints excluded: chain C residue 653 ILE Chi-restraints excluded: chain C residue 722 ASP Chi-restraints excluded: chain C residue 742 SER Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 921 VAL Chi-restraints excluded: chain C residue 1061 LEU Chi-restraints excluded: chain C residue 1067 SER Chi-restraints excluded: chain C residue 1088 VAL Chi-restraints excluded: chain C residue 1228 LYS Chi-restraints excluded: chain C residue 1458 THR Chi-restraints excluded: chain C residue 1477 LYS Chi-restraints excluded: chain C residue 1543 ASN Chi-restraints excluded: chain C residue 1545 ILE Chi-restraints excluded: chain C residue 1553 VAL Chi-restraints excluded: chain C residue 1683 ASP Chi-restraints excluded: chain C residue 1702 ASP Chi-restraints excluded: chain C residue 1754 SER Chi-restraints excluded: chain C residue 1995 LEU Chi-restraints excluded: chain C residue 2064 ILE Chi-restraints excluded: chain C residue 2070 ILE Chi-restraints excluded: chain C residue 2097 ASP Chi-restraints excluded: chain C residue 2102 LEU Chi-restraints excluded: chain C residue 2171 VAL Chi-restraints excluded: chain C residue 2234 THR Chi-restraints excluded: chain C residue 2246 SER Chi-restraints excluded: chain C residue 2287 ASP Chi-restraints excluded: chain C residue 2322 LEU Chi-restraints excluded: chain C residue 2329 LEU Chi-restraints excluded: chain C residue 2360 LEU Chi-restraints excluded: chain C residue 2430 GLN Chi-restraints excluded: chain C residue 2496 LYS Chi-restraints excluded: chain D residue 101 SER Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain D residue 120 THR Chi-restraints excluded: chain D residue 129 LEU Chi-restraints excluded: chain D residue 145 LEU Chi-restraints excluded: chain D residue 162 LEU Chi-restraints excluded: chain D residue 164 LEU Chi-restraints excluded: chain D residue 255 ILE Chi-restraints excluded: chain D residue 310 ASN Chi-restraints excluded: chain D residue 345 LEU Chi-restraints excluded: chain D residue 463 SER Chi-restraints excluded: chain D residue 585 LEU Chi-restraints excluded: chain D residue 608 LEU Chi-restraints excluded: chain D residue 630 LEU Chi-restraints excluded: chain D residue 763 GLU Chi-restraints excluded: chain D residue 876 THR Chi-restraints excluded: chain D residue 921 VAL Chi-restraints excluded: chain D residue 926 LEU Chi-restraints excluded: chain D residue 1088 VAL Chi-restraints excluded: chain D residue 1111 ILE Chi-restraints excluded: chain D residue 1158 ILE Chi-restraints excluded: chain D residue 1275 SER Chi-restraints excluded: chain D residue 1318 SER Chi-restraints excluded: chain D residue 1341 ASN Chi-restraints excluded: chain D residue 1458 THR Chi-restraints excluded: chain D residue 1561 ASP Chi-restraints excluded: chain D residue 1628 GLU Chi-restraints excluded: chain D residue 1741 LEU Chi-restraints excluded: chain D residue 2213 LEU Chi-restraints excluded: chain D residue 2288 SER Chi-restraints excluded: chain D residue 2452 HIS Chi-restraints excluded: chain E residue 247 LEU Chi-restraints excluded: chain E residue 295 GLN Chi-restraints excluded: chain E residue 313 LEU Chi-restraints excluded: chain E residue 414 LEU Chi-restraints excluded: chain E residue 466 LEU Chi-restraints excluded: chain E residue 491 HIS Chi-restraints excluded: chain E residue 496 LEU Chi-restraints excluded: chain E residue 537 ASP Chi-restraints excluded: chain E residue 614 GLU Chi-restraints excluded: chain E residue 742 SER Chi-restraints excluded: chain E residue 802 ILE Chi-restraints excluded: chain E residue 876 THR Chi-restraints excluded: chain E residue 934 LEU Chi-restraints excluded: chain E residue 1024 TYR Chi-restraints excluded: chain E residue 1057 MET Chi-restraints excluded: chain E residue 1080 SER Chi-restraints excluded: chain E residue 1155 LYS Chi-restraints excluded: chain E residue 1446 THR Chi-restraints excluded: chain E residue 1465 ASP Chi-restraints excluded: chain E residue 1543 ASN Chi-restraints excluded: chain E residue 1551 ILE Chi-restraints excluded: chain E residue 1585 THR Chi-restraints excluded: chain E residue 1618 THR Chi-restraints excluded: chain E residue 1623 THR Chi-restraints excluded: chain E residue 1660 TRP Chi-restraints excluded: chain E residue 1678 SER Chi-restraints excluded: chain E residue 1711 PHE Chi-restraints excluded: chain E residue 1739 SER Chi-restraints excluded: chain E residue 1751 ASN Chi-restraints excluded: chain E residue 1856 THR Chi-restraints excluded: chain E residue 1977 ASP Chi-restraints excluded: chain E residue 2120 SER Chi-restraints excluded: chain E residue 2180 SER Chi-restraints excluded: chain E residue 2181 GLN Chi-restraints excluded: chain E residue 2203 LEU Chi-restraints excluded: chain E residue 2213 LEU Chi-restraints excluded: chain F residue 1 MET Chi-restraints excluded: chain F residue 40 SER Chi-restraints excluded: chain F residue 105 VAL Chi-restraints excluded: chain F residue 329 LEU Chi-restraints excluded: chain F residue 387 LEU Chi-restraints excluded: chain F residue 471 LEU Chi-restraints excluded: chain F residue 511 LEU Chi-restraints excluded: chain F residue 622 ASP Chi-restraints excluded: chain F residue 672 VAL Chi-restraints excluded: chain F residue 681 HIS Chi-restraints excluded: chain F residue 683 SER Chi-restraints excluded: chain F residue 693 ASN Chi-restraints excluded: chain F residue 905 ARG Chi-restraints excluded: chain F residue 913 VAL Chi-restraints excluded: chain F residue 1041 ASP Chi-restraints excluded: chain F residue 1143 GLN Chi-restraints excluded: chain F residue 1149 THR Chi-restraints excluded: chain F residue 1218 LYS Chi-restraints excluded: chain F residue 1280 TYR Chi-restraints excluded: chain F residue 1386 VAL Chi-restraints excluded: chain F residue 1451 LEU Chi-restraints excluded: chain F residue 1487 LEU Chi-restraints excluded: chain F residue 1568 THR Chi-restraints excluded: chain F residue 1587 LEU Chi-restraints excluded: chain F residue 1659 LEU Chi-restraints excluded: chain F residue 1733 GLN Chi-restraints excluded: chain F residue 1772 THR Chi-restraints excluded: chain F residue 2044 ASP Chi-restraints excluded: chain F residue 2057 LEU Chi-restraints excluded: chain F residue 2153 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1419 random chunks: chunk 716 optimal weight: 6.9990 chunk 399 optimal weight: 7.9990 chunk 1072 optimal weight: 3.9990 chunk 877 optimal weight: 0.7980 chunk 355 optimal weight: 0.9990 chunk 1290 optimal weight: 1.9990 chunk 1394 optimal weight: 3.9990 chunk 1149 optimal weight: 0.7980 chunk 1280 optimal weight: 6.9990 chunk 440 optimal weight: 3.9990 chunk 1035 optimal weight: 0.0570 overall best weight: 0.9302 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 465 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 580 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 669 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 761 GLN A 767 HIS A 848 GLN ** A 858 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1292 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1447 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1520 GLN ** A1533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1582 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1651 ASN A1817 ASN A2205 GLN B 130 HIS B 222 ASN B 525 ASN ** B 635 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 767 HIS B 932 ASN B1036 GLN B1087 GLN ** B1252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1419 GLN B1462 ASN ** B1469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1520 GLN ** B1813 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2488 ASN ** C 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 626 GLN C 856 HIS C 994 GLN C 998 ASN ** C1087 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1090 ASN C1265 GLN C1764 ASN C1877 ASN ** C1888 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C2479 GLN ** D 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 709 HIS D 767 HIS ** D 886 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 932 ASN D1367 GLN ** D1447 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D1680 GLN ** D1793 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1885 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1888 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1972 HIS ** D2025 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D2285 ASN ** E 222 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 302 ASN ** E 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 767 HIS ** E 932 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1062 GLN ** E1103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1265 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1304 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1509 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2025 ASN E2108 ASN E2181 GLN E2223 GLN ** E2230 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2242 GLN ** E2459 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 219 HIS F 895 GLN ** F 900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 980 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 989 GLN ** F1912 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8134 moved from start: 0.4173 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.247 115408 Z= 0.221 Angle : 0.619 12.888 156854 Z= 0.319 Chirality : 0.042 0.254 17324 Planarity : 0.005 0.154 20447 Dihedral : 4.598 42.133 15540 Min Nonbonded Distance : 2.056 Molprobity Statistics. All-atom Clashscore : 12.98 Ramachandran Plot: Outliers : 0.11 % Allowed : 2.11 % Favored : 97.79 % Rotamer: Outliers : 3.21 % Allowed : 13.88 % Favored : 82.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.72 % 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: 1.32 (0.07), residues: 14197 helix: 1.75 (0.07), residues: 5648 sheet: 0.60 (0.10), residues: 2777 loop : 0.25 (0.08), residues: 5772 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP F1299 HIS 0.015 0.001 HIS D1888 PHE 0.031 0.002 PHE E1078 TYR 0.032 0.002 TYR D1024 ARG 0.010 0.001 ARG C1873 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28394 Ramachandran restraints generated. 14197 Oldfield, 0 Emsley, 14197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28394 Ramachandran restraints generated. 14197 Oldfield, 0 Emsley, 14197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2875 residues out of total 12188 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 391 poor density : 2484 time to evaluate : 9.367 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 155 MET cc_start: 0.8151 (OUTLIER) cc_final: 0.7940 (ttm) REVERT: A 246 GLU cc_start: 0.8489 (tp30) cc_final: 0.8084 (tp30) REVERT: A 341 MET cc_start: 0.8171 (ptp) cc_final: 0.7859 (ptp) REVERT: A 356 ASP cc_start: 0.7869 (m-30) cc_final: 0.7645 (t0) REVERT: A 362 PHE cc_start: 0.8445 (t80) cc_final: 0.8075 (t80) REVERT: A 382 GLU cc_start: 0.8828 (mt-10) cc_final: 0.8512 (mp0) REVERT: A 485 MET cc_start: 0.9174 (mtp) cc_final: 0.8967 (mmm) REVERT: A 524 LEU cc_start: 0.8449 (mt) cc_final: 0.7837 (mt) REVERT: A 527 GLN cc_start: 0.8191 (tp40) cc_final: 0.7696 (mp10) REVERT: A 537 ASP cc_start: 0.7172 (t0) cc_final: 0.6925 (t0) REVERT: A 582 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8794 (tt) REVERT: A 590 ILE cc_start: 0.9490 (mt) cc_final: 0.9209 (tt) REVERT: A 672 ASP cc_start: 0.7652 (OUTLIER) cc_final: 0.7337 (m-30) REVERT: A 806 ARG cc_start: 0.8955 (ttm-80) cc_final: 0.8406 (ttp80) REVERT: A 839 MET cc_start: 0.7341 (mtp) cc_final: 0.7126 (mtp) REVERT: A 968 TYR cc_start: 0.8374 (t80) cc_final: 0.8099 (t80) REVERT: A 1036 GLN cc_start: 0.8829 (mt0) cc_final: 0.8597 (tt0) REVERT: A 1039 TYR cc_start: 0.8634 (m-80) cc_final: 0.8413 (m-10) REVERT: A 1056 MET cc_start: 0.8393 (mtm) cc_final: 0.8063 (mtm) REVERT: A 1060 LEU cc_start: 0.9139 (tp) cc_final: 0.8725 (tp) REVERT: A 1074 VAL cc_start: 0.9113 (t) cc_final: 0.8791 (p) REVERT: A 1127 ASP cc_start: 0.8562 (t0) cc_final: 0.8183 (t0) REVERT: A 1283 SER cc_start: 0.8893 (OUTLIER) cc_final: 0.8666 (p) REVERT: A 1349 LEU cc_start: 0.8479 (tp) cc_final: 0.8187 (tp) REVERT: A 1376 ASN cc_start: 0.8505 (OUTLIER) cc_final: 0.8227 (t0) REVERT: A 1435 GLU cc_start: 0.8359 (tt0) cc_final: 0.8064 (tm-30) REVERT: A 1462 ASN cc_start: 0.8766 (t0) cc_final: 0.8521 (t0) REVERT: A 1507 LYS cc_start: 0.7534 (mttp) cc_final: 0.7108 (mttp) REVERT: A 1543 ASN cc_start: 0.8892 (OUTLIER) cc_final: 0.8675 (p0) REVERT: A 1568 GLU cc_start: 0.7830 (tt0) cc_final: 0.7587 (tt0) REVERT: A 1595 TYR cc_start: 0.8455 (p90) cc_final: 0.8062 (p90) REVERT: A 1603 THR cc_start: 0.8954 (m) cc_final: 0.8753 (p) REVERT: A 1680 GLN cc_start: 0.8202 (mm-40) cc_final: 0.7755 (mp10) REVERT: A 1709 MET cc_start: 0.8135 (tmm) cc_final: 0.7863 (tmm) REVERT: A 1748 ASN cc_start: 0.7827 (t0) cc_final: 0.7596 (t0) REVERT: A 1788 ASN cc_start: 0.7616 (t0) cc_final: 0.7416 (t0) REVERT: A 1816 TRP cc_start: 0.8399 (m100) cc_final: 0.8184 (m100) REVERT: A 1819 ARG cc_start: 0.8478 (tpt-90) cc_final: 0.8162 (ttp80) REVERT: A 1842 GLN cc_start: 0.7838 (mt0) cc_final: 0.7289 (mm-40) REVERT: A 1854 MET cc_start: 0.8266 (mtm) cc_final: 0.7977 (mtm) REVERT: A 1871 LEU cc_start: 0.8067 (mp) cc_final: 0.7746 (pp) REVERT: A 1954 GLU cc_start: 0.7664 (tp30) cc_final: 0.7345 (tp30) REVERT: A 1973 ASN cc_start: 0.8405 (t0) cc_final: 0.8152 (t0) REVERT: A 2056 LEU cc_start: 0.9034 (OUTLIER) cc_final: 0.8800 (mp) REVERT: A 2077 GLU cc_start: 0.9113 (tt0) cc_final: 0.8840 (tt0) REVERT: A 2081 GLU cc_start: 0.8787 (mm-30) cc_final: 0.8518 (mm-30) REVERT: A 2165 MET cc_start: 0.8345 (mtm) cc_final: 0.7775 (mmm) REVERT: A 2172 MET cc_start: 0.8105 (mtp) cc_final: 0.7682 (mtp) REVERT: A 2206 ILE cc_start: 0.9272 (mm) cc_final: 0.8860 (mt) REVERT: B 144 ASP cc_start: 0.8488 (p0) cc_final: 0.8016 (p0) REVERT: B 159 LEU cc_start: 0.9460 (pt) cc_final: 0.9237 (pp) REVERT: B 209 GLU cc_start: 0.8505 (tp30) cc_final: 0.8284 (tp30) REVERT: B 231 MET cc_start: 0.9060 (mmt) cc_final: 0.8837 (mmt) REVERT: B 327 VAL cc_start: 0.8466 (t) cc_final: 0.8233 (p) REVERT: B 407 GLU cc_start: 0.8673 (tt0) cc_final: 0.8418 (tt0) REVERT: B 491 HIS cc_start: 0.7408 (t70) cc_final: 0.7079 (t70) REVERT: B 519 PHE cc_start: 0.8857 (m-80) cc_final: 0.8409 (m-10) REVERT: B 567 LYS cc_start: 0.8959 (mmtt) cc_final: 0.8484 (ptmt) REVERT: B 658 SER cc_start: 0.8644 (t) cc_final: 0.8231 (p) REVERT: B 774 ASN cc_start: 0.7639 (m-40) cc_final: 0.7379 (m-40) REVERT: B 801 LEU cc_start: 0.9533 (mp) cc_final: 0.9283 (mt) REVERT: B 1004 VAL cc_start: 0.8668 (OUTLIER) cc_final: 0.8085 (p) REVERT: B 1009 ASN cc_start: 0.8230 (t0) cc_final: 0.7953 (t0) REVERT: B 1375 MET cc_start: 0.7674 (OUTLIER) cc_final: 0.7419 (mpp) REVERT: B 1384 LYS cc_start: 0.8123 (tppt) cc_final: 0.7838 (tppt) REVERT: B 1526 ASP cc_start: 0.9198 (p0) cc_final: 0.8901 (p0) REVERT: B 1598 TRP cc_start: 0.8198 (t60) cc_final: 0.7836 (t60) REVERT: B 1677 TYR cc_start: 0.8250 (t80) cc_final: 0.7971 (t80) REVERT: B 1744 PHE cc_start: 0.8469 (m-80) cc_final: 0.8175 (m-80) REVERT: B 1758 MET cc_start: 0.8374 (ptm) cc_final: 0.8029 (ptm) REVERT: B 1852 THR cc_start: 0.9004 (m) cc_final: 0.8658 (p) REVERT: B 1973 ASN cc_start: 0.9412 (t0) cc_final: 0.9119 (t0) REVERT: B 2047 GLN cc_start: 0.8653 (tt0) cc_final: 0.8346 (tt0) REVERT: B 2183 GLU cc_start: 0.8670 (mm-30) cc_final: 0.7766 (mm-30) REVERT: B 2191 GLU cc_start: 0.7902 (tp30) cc_final: 0.7348 (tp30) REVERT: B 2192 TRP cc_start: 0.8570 (m-10) cc_final: 0.8287 (m-10) REVERT: B 2210 LEU cc_start: 0.9567 (OUTLIER) cc_final: 0.9282 (mp) REVERT: B 2267 ASP cc_start: 0.8937 (m-30) cc_final: 0.8565 (t0) REVERT: B 2318 GLU cc_start: 0.8353 (tm-30) cc_final: 0.8008 (tm-30) REVERT: B 2332 GLU cc_start: 0.8124 (tm-30) cc_final: 0.7348 (tm-30) REVERT: B 2344 LEU cc_start: 0.8898 (mt) cc_final: 0.8669 (mt) REVERT: C 75 GLN cc_start: 0.7037 (tm-30) cc_final: 0.6715 (pp30) REVERT: C 147 SER cc_start: 0.9089 (m) cc_final: 0.8567 (p) REVERT: C 166 ASN cc_start: 0.8821 (m-40) cc_final: 0.8619 (m110) REVERT: C 174 LYS cc_start: 0.9045 (ttpt) cc_final: 0.8812 (ttmt) REVERT: C 221 LEU cc_start: 0.8409 (mt) cc_final: 0.8076 (mt) REVERT: C 253 GLU cc_start: 0.8244 (mm-30) cc_final: 0.7997 (mm-30) REVERT: C 313 LEU cc_start: 0.8528 (tp) cc_final: 0.8278 (tt) REVERT: C 341 MET cc_start: 0.8550 (ppp) cc_final: 0.8279 (ppp) REVERT: C 390 GLU cc_start: 0.8522 (mt-10) cc_final: 0.8257 (mt-10) REVERT: C 485 MET cc_start: 0.9042 (mtp) cc_final: 0.8747 (mtp) REVERT: C 518 LEU cc_start: 0.9098 (tp) cc_final: 0.8730 (tp) REVERT: C 520 ASN cc_start: 0.7126 (m-40) cc_final: 0.6901 (m110) REVERT: C 537 ASP cc_start: 0.8183 (t0) cc_final: 0.7634 (m-30) REVERT: C 572 ASP cc_start: 0.7895 (m-30) cc_final: 0.7618 (t0) REVERT: C 675 TYR cc_start: 0.8222 (t80) cc_final: 0.7897 (t80) REVERT: C 725 MET cc_start: 0.8233 (tpp) cc_final: 0.7438 (tpp) REVERT: C 763 GLU cc_start: 0.8495 (tm-30) cc_final: 0.8266 (tm-30) REVERT: C 785 MET cc_start: 0.8515 (mmm) cc_final: 0.8243 (mmt) REVERT: C 1044 TYR cc_start: 0.7290 (m-80) cc_final: 0.6679 (m-10) REVERT: C 1097 TYR cc_start: 0.8593 (t80) cc_final: 0.7738 (t80) REVERT: C 1243 ASP cc_start: 0.7117 (t0) cc_final: 0.6901 (t0) REVERT: C 1354 SER cc_start: 0.9244 (t) cc_final: 0.9026 (p) REVERT: C 1438 ILE cc_start: 0.9363 (mt) cc_final: 0.9036 (tp) REVERT: C 1463 LYS cc_start: 0.8598 (tptt) cc_final: 0.8208 (tptt) REVERT: C 1465 ASP cc_start: 0.8930 (m-30) cc_final: 0.7860 (t70) REVERT: C 1507 LYS cc_start: 0.8326 (mttt) cc_final: 0.8024 (mtmm) REVERT: C 1568 GLU cc_start: 0.8237 (tt0) cc_final: 0.8020 (tt0) REVERT: C 1613 LEU cc_start: 0.9106 (tp) cc_final: 0.8819 (tt) REVERT: C 1642 TYR cc_start: 0.6199 (m-80) cc_final: 0.5940 (m-80) REVERT: C 1645 PHE cc_start: 0.7892 (m-80) cc_final: 0.7091 (m-80) REVERT: C 1744 PHE cc_start: 0.8688 (m-80) cc_final: 0.8190 (m-80) REVERT: C 1766 LEU cc_start: 0.8808 (tt) cc_final: 0.8478 (mp) REVERT: C 1853 PHE cc_start: 0.9193 (t80) cc_final: 0.8726 (t80) REVERT: C 1869 ARG cc_start: 0.8453 (tpp80) cc_final: 0.7699 (mtt180) REVERT: C 1956 MET cc_start: 0.8542 (mmm) cc_final: 0.8010 (mmt) REVERT: C 2116 THR cc_start: 0.8483 (m) cc_final: 0.8274 (p) REVERT: C 2181 GLN cc_start: 0.8790 (tt0) cc_final: 0.8361 (tp-100) REVERT: C 2183 GLU cc_start: 0.8073 (mm-30) cc_final: 0.7403 (tp30) REVERT: C 2223 GLN cc_start: 0.8464 (tp-100) cc_final: 0.8192 (tp-100) REVERT: C 2232 GLU cc_start: 0.8764 (tm-30) cc_final: 0.8429 (tm-30) REVERT: C 2242 GLN cc_start: 0.8494 (OUTLIER) cc_final: 0.7811 (mp10) REVERT: C 2308 GLU cc_start: 0.7846 (mp0) cc_final: 0.7506 (mp0) REVERT: C 2393 PHE cc_start: 0.7843 (t80) cc_final: 0.7608 (m-80) REVERT: C 2462 LEU cc_start: 0.8162 (tp) cc_final: 0.7735 (pp) REVERT: D 122 LEU cc_start: 0.9154 (OUTLIER) cc_final: 0.8918 (mm) REVERT: D 148 MET cc_start: 0.9012 (tmm) cc_final: 0.8744 (tmm) REVERT: D 155 MET cc_start: 0.9088 (tmm) cc_final: 0.8551 (tmm) REVERT: D 156 ASP cc_start: 0.8724 (m-30) cc_final: 0.7820 (m-30) REVERT: D 166 ASN cc_start: 0.8950 (m-40) cc_final: 0.8535 (m110) REVERT: D 167 GLU cc_start: 0.8883 (tm-30) cc_final: 0.8519 (tm-30) REVERT: D 200 TYR cc_start: 0.7710 (t80) cc_final: 0.7445 (t80) REVERT: D 292 GLU cc_start: 0.8448 (mm-30) cc_final: 0.8241 (mm-30) REVERT: D 302 ASN cc_start: 0.7860 (m-40) cc_final: 0.7615 (m-40) REVERT: D 324 THR cc_start: 0.7983 (m) cc_final: 0.7769 (p) REVERT: D 344 GLU cc_start: 0.8480 (mt-10) cc_final: 0.8110 (mt-10) REVERT: D 374 ASP cc_start: 0.8603 (m-30) cc_final: 0.8198 (t70) REVERT: D 548 LYS cc_start: 0.8830 (tttm) cc_final: 0.8606 (tttt) REVERT: D 552 LYS cc_start: 0.9079 (mtmt) cc_final: 0.8562 (mtpt) REVERT: D 593 LEU cc_start: 0.9377 (OUTLIER) cc_final: 0.9155 (mt) REVERT: D 625 LYS cc_start: 0.9429 (mppt) cc_final: 0.9067 (tptt) REVERT: D 725 MET cc_start: 0.8653 (mmm) cc_final: 0.7764 (tpp) REVERT: D 1007 ASN cc_start: 0.8072 (m-40) cc_final: 0.7738 (m-40) REVERT: D 1039 TYR cc_start: 0.7785 (OUTLIER) cc_final: 0.7413 (t80) REVERT: D 1079 MET cc_start: 0.8657 (mmt) cc_final: 0.8218 (mmm) REVERT: D 1272 ASP cc_start: 0.8235 (p0) cc_final: 0.8003 (p0) REVERT: D 1426 ARG cc_start: 0.8112 (OUTLIER) cc_final: 0.7909 (ttp-110) REVERT: D 1463 LYS cc_start: 0.8958 (mtmt) cc_final: 0.8726 (mtmt) REVERT: D 1466 ASP cc_start: 0.8734 (m-30) cc_final: 0.8456 (m-30) REVERT: D 1543 ASN cc_start: 0.8588 (t0) cc_final: 0.8316 (p0) REVERT: D 1675 ILE cc_start: 0.8515 (mt) cc_final: 0.8206 (tp) REVERT: D 1750 LEU cc_start: 0.8541 (mm) cc_final: 0.8276 (mp) REVERT: D 1777 MET cc_start: 0.9163 (mmm) cc_final: 0.8894 (mpp) REVERT: D 1793 ASN cc_start: 0.8105 (t0) cc_final: 0.7869 (t0) REVERT: D 1828 ASN cc_start: 0.8553 (t0) cc_final: 0.8265 (m-40) REVERT: D 1842 GLN cc_start: 0.8887 (mt0) cc_final: 0.8112 (mm-40) REVERT: D 1848 TYR cc_start: 0.8593 (m-10) cc_final: 0.8356 (m-10) REVERT: D 1855 ARG cc_start: 0.8641 (mmp80) cc_final: 0.8425 (mmm160) REVERT: D 1974 LEU cc_start: 0.8404 (mt) cc_final: 0.8179 (mt) REVERT: D 2117 LEU cc_start: 0.8608 (mt) cc_final: 0.8213 (mm) REVERT: D 2129 GLN cc_start: 0.8974 (tp40) cc_final: 0.8556 (tp40) REVERT: D 2159 GLU cc_start: 0.7641 (mm-30) cc_final: 0.7007 (mm-30) REVERT: D 2172 MET cc_start: 0.8851 (OUTLIER) cc_final: 0.8565 (mtm) REVERT: D 2401 ASP cc_start: 0.8072 (OUTLIER) cc_final: 0.7632 (m-30) REVERT: E 144 ASP cc_start: 0.8145 (p0) cc_final: 0.7585 (t70) REVERT: E 158 GLU cc_start: 0.7577 (mm-30) cc_final: 0.7240 (mt-10) REVERT: E 205 GLU cc_start: 0.7958 (OUTLIER) cc_final: 0.7726 (tt0) REVERT: E 278 MET cc_start: 0.8134 (mmm) cc_final: 0.7536 (tpt) REVERT: E 337 ASN cc_start: 0.8185 (m-40) cc_final: 0.7850 (t0) REVERT: E 342 ASP cc_start: 0.8332 (m-30) cc_final: 0.7871 (m-30) REVERT: E 407 GLU cc_start: 0.8548 (tt0) cc_final: 0.8177 (tt0) REVERT: E 444 ILE cc_start: 0.8978 (mt) cc_final: 0.8707 (tt) REVERT: E 505 GLN cc_start: 0.9283 (mt0) cc_final: 0.8402 (mt0) REVERT: E 510 ASN cc_start: 0.8115 (p0) cc_final: 0.7538 (p0) REVERT: E 538 LEU cc_start: 0.9079 (mt) cc_final: 0.8808 (mt) REVERT: E 655 THR cc_start: 0.9158 (p) cc_final: 0.8845 (t) REVERT: E 682 ASP cc_start: 0.7971 (t0) cc_final: 0.7761 (p0) REVERT: E 705 GLU cc_start: 0.8329 (pp20) cc_final: 0.7150 (mt-10) REVERT: E 873 SER cc_start: 0.8877 (m) cc_final: 0.8073 (p) REVERT: E 878 LEU cc_start: 0.9420 (mm) cc_final: 0.9090 (mp) REVERT: E 882 ASN cc_start: 0.8580 (m-40) cc_final: 0.7679 (m-40) REVERT: E 914 GLN cc_start: 0.8968 (mt0) cc_final: 0.8758 (mt0) REVERT: E 1055 LYS cc_start: 0.8290 (mmtt) cc_final: 0.8065 (mtpt) REVERT: E 1073 THR cc_start: 0.8414 (m) cc_final: 0.8120 (t) REVERT: E 1078 PHE cc_start: 0.8234 (t80) cc_final: 0.7990 (t80) REVERT: E 1086 GLU cc_start: 0.7929 (tt0) cc_final: 0.7717 (tt0) REVERT: E 1148 ASP cc_start: 0.7972 (p0) cc_final: 0.7505 (p0) REVERT: E 1193 ASP cc_start: 0.7470 (t0) cc_final: 0.6897 (p0) REVERT: E 1268 TYR cc_start: 0.8075 (m-80) cc_final: 0.7871 (m-80) REVERT: E 1642 TYR cc_start: 0.7381 (m-80) cc_final: 0.6594 (m-80) REVERT: E 1756 GLU cc_start: 0.8924 (tp30) cc_final: 0.8638 (tp30) REVERT: E 1786 GLU cc_start: 0.7702 (mm-30) cc_final: 0.7497 (mm-30) REVERT: E 1825 THR cc_start: 0.6724 (m) cc_final: 0.6473 (p) REVERT: E 1874 ASP cc_start: 0.8151 (m-30) cc_final: 0.7233 (t70) REVERT: E 1951 GLN cc_start: 0.7936 (tt0) cc_final: 0.7485 (tt0) REVERT: E 1965 GLN cc_start: 0.8656 (tp40) cc_final: 0.8151 (tp-100) REVERT: E 2029 MET cc_start: 0.8672 (mmp) cc_final: 0.8384 (tpp) REVERT: E 2094 SER cc_start: 0.9251 (t) cc_final: 0.8941 (p) REVERT: E 2103 TYR cc_start: 0.8482 (t80) cc_final: 0.8058 (t80) REVERT: E 2172 MET cc_start: 0.8594 (mtt) cc_final: 0.8138 (mtp) REVERT: E 2181 GLN cc_start: 0.8312 (OUTLIER) cc_final: 0.8012 (tt0) REVERT: E 2200 GLU cc_start: 0.8355 (tm-30) cc_final: 0.8072 (tm-30) REVERT: E 2248 GLN cc_start: 0.8413 (tt0) cc_final: 0.8062 (tm-30) REVERT: E 2355 GLN cc_start: 0.7988 (tm-30) cc_final: 0.7526 (tm-30) REVERT: F 7 PHE cc_start: 0.5379 (m-80) cc_final: 0.4184 (t80) REVERT: F 36 MET cc_start: 0.7433 (mmp) cc_final: 0.6745 (mmp) REVERT: F 55 PHE cc_start: 0.8404 (m-80) cc_final: 0.7898 (m-10) REVERT: F 92 GLU cc_start: 0.8576 (pm20) cc_final: 0.8112 (mp0) REVERT: F 215 ASP cc_start: 0.8247 (m-30) cc_final: 0.7906 (m-30) REVERT: F 231 ILE cc_start: 0.9366 (mt) cc_final: 0.9120 (tp) REVERT: F 409 LEU cc_start: 0.8492 (mt) cc_final: 0.8231 (mt) REVERT: F 438 MET cc_start: 0.8174 (ptm) cc_final: 0.7968 (ptp) REVERT: F 530 ASP cc_start: 0.7789 (p0) cc_final: 0.7125 (p0) REVERT: F 678 SER cc_start: 0.8576 (p) cc_final: 0.7693 (p) REVERT: F 777 GLU cc_start: 0.7117 (OUTLIER) cc_final: 0.6865 (pt0) REVERT: F 809 TRP cc_start: 0.8679 (m-90) cc_final: 0.7741 (m-90) REVERT: F 879 ASP cc_start: 0.7219 (p0) cc_final: 0.6394 (t0) REVERT: F 905 ARG cc_start: 0.7645 (OUTLIER) cc_final: 0.7136 (ptm160) REVERT: F 929 GLN cc_start: 0.8905 (tt0) cc_final: 0.8586 (tt0) REVERT: F 1045 GLU cc_start: 0.8818 (tp30) cc_final: 0.8528 (mp0) REVERT: F 1215 GLU cc_start: 0.8785 (mt-10) cc_final: 0.8280 (mm-30) REVERT: F 1400 ARG cc_start: 0.7738 (mtt180) cc_final: 0.7438 (mtt-85) REVERT: F 1627 GLU cc_start: 0.9417 (mt-10) cc_final: 0.9111 (mm-30) REVERT: F 1696 LEU cc_start: 0.8429 (mp) cc_final: 0.8131 (mt) REVERT: F 1769 ASP cc_start: 0.9239 (m-30) cc_final: 0.8792 (t0) REVERT: F 1938 THR cc_start: 0.8833 (OUTLIER) cc_final: 0.8488 (t) REVERT: F 1966 ASN cc_start: 0.8473 (m-40) cc_final: 0.8150 (m-40) REVERT: F 1994 GLN cc_start: 0.7756 (tt0) cc_final: 0.7004 (pm20) REVERT: F 2093 GLU cc_start: 0.8175 (OUTLIER) cc_final: 0.7832 (pt0) REVERT: F 2101 TYR cc_start: 0.9207 (t80) cc_final: 0.8639 (t80) outliers start: 391 outliers final: 224 residues processed: 2724 average time/residue: 0.9034 time to fit residues: 4363.2033 Evaluate side-chains 2399 residues out of total 12188 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 247 poor density : 2152 time to evaluate : 9.326 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 147 SER Chi-restraints excluded: chain A residue 155 MET Chi-restraints excluded: chain A residue 162 LEU Chi-restraints excluded: chain A residue 227 ILE Chi-restraints excluded: chain A residue 369 SER Chi-restraints excluded: chain A residue 428 VAL Chi-restraints excluded: chain A residue 473 ASP Chi-restraints excluded: chain A residue 525 ASN Chi-restraints excluded: chain A residue 559 ASP Chi-restraints excluded: chain A residue 582 LEU Chi-restraints excluded: chain A residue 603 ASP Chi-restraints excluded: chain A residue 672 ASP Chi-restraints excluded: chain A residue 699 THR Chi-restraints excluded: chain A residue 761 GLN Chi-restraints excluded: chain A residue 802 ILE Chi-restraints excluded: chain A residue 881 VAL Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 983 THR Chi-restraints excluded: chain A residue 1034 VAL Chi-restraints excluded: chain A residue 1073 THR Chi-restraints excluded: chain A residue 1162 ILE Chi-restraints excluded: chain A residue 1193 ASP Chi-restraints excluded: chain A residue 1222 SER Chi-restraints excluded: chain A residue 1283 SER Chi-restraints excluded: chain A residue 1374 LEU Chi-restraints excluded: chain A residue 1376 ASN Chi-restraints excluded: chain A residue 1397 ASN Chi-restraints excluded: chain A residue 1465 ASP Chi-restraints excluded: chain A residue 1526 ASP Chi-restraints excluded: chain A residue 1543 ASN Chi-restraints excluded: chain A residue 1646 VAL Chi-restraints excluded: chain A residue 1681 LEU Chi-restraints excluded: chain A residue 1683 ASP Chi-restraints excluded: chain A residue 1690 LEU Chi-restraints excluded: chain A residue 1775 THR Chi-restraints excluded: chain A residue 1857 LEU Chi-restraints excluded: chain A residue 1900 THR Chi-restraints excluded: chain A residue 2002 THR Chi-restraints excluded: chain A residue 2016 LEU Chi-restraints excluded: chain A residue 2052 LEU Chi-restraints excluded: chain A residue 2056 LEU Chi-restraints excluded: chain A residue 2073 LYS Chi-restraints excluded: chain A residue 2164 VAL Chi-restraints excluded: chain A residue 2166 GLU Chi-restraints excluded: chain A residue 2179 ILE Chi-restraints excluded: chain A residue 2182 SER Chi-restraints excluded: chain A residue 2184 THR Chi-restraints excluded: chain A residue 2268 LEU Chi-restraints excluded: chain A residue 2325 ASP Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 207 VAL Chi-restraints excluded: chain B residue 297 ILE Chi-restraints excluded: chain B residue 378 LEU Chi-restraints excluded: chain B residue 433 GLN Chi-restraints excluded: chain B residue 464 VAL Chi-restraints excluded: chain B residue 619 LEU Chi-restraints excluded: chain B residue 624 ASP Chi-restraints excluded: chain B residue 802 ILE Chi-restraints excluded: chain B residue 982 LYS Chi-restraints excluded: chain B residue 1004 VAL Chi-restraints excluded: chain B residue 1014 SER Chi-restraints excluded: chain B residue 1069 LEU Chi-restraints excluded: chain B residue 1072 ASP Chi-restraints excluded: chain B residue 1116 THR Chi-restraints excluded: chain B residue 1132 ASN Chi-restraints excluded: chain B residue 1157 THR Chi-restraints excluded: chain B residue 1158 ILE Chi-restraints excluded: chain B residue 1229 ASN Chi-restraints excluded: chain B residue 1234 LEU Chi-restraints excluded: chain B residue 1372 CYS Chi-restraints excluded: chain B residue 1375 MET Chi-restraints excluded: chain B residue 1393 VAL Chi-restraints excluded: chain B residue 1446 THR Chi-restraints excluded: chain B residue 1696 ASP Chi-restraints excluded: chain B residue 1701 GLN Chi-restraints excluded: chain B residue 1756 GLU Chi-restraints excluded: chain B residue 1887 LEU Chi-restraints excluded: chain B residue 1963 LEU Chi-restraints excluded: chain B residue 2063 LEU Chi-restraints excluded: chain B residue 2094 SER Chi-restraints excluded: chain B residue 2125 THR Chi-restraints excluded: chain B residue 2210 LEU Chi-restraints excluded: chain B residue 2222 LEU Chi-restraints excluded: chain B residue 2406 LEU Chi-restraints excluded: chain B residue 2428 ASP Chi-restraints excluded: chain B residue 2433 LEU Chi-restraints excluded: chain C residue 158 GLU Chi-restraints excluded: chain C residue 164 LEU Chi-restraints excluded: chain C residue 244 SER Chi-restraints excluded: chain C residue 315 THR Chi-restraints excluded: chain C residue 378 LEU Chi-restraints excluded: chain C residue 452 LEU Chi-restraints excluded: chain C residue 473 ASP Chi-restraints excluded: chain C residue 653 ILE Chi-restraints excluded: chain C residue 700 LEU Chi-restraints excluded: chain C residue 722 ASP Chi-restraints excluded: chain C residue 742 SER Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 881 VAL Chi-restraints excluded: chain C residue 932 ASN Chi-restraints excluded: chain C residue 1012 VAL Chi-restraints excluded: chain C residue 1067 SER Chi-restraints excluded: chain C residue 1088 VAL Chi-restraints excluded: chain C residue 1228 LYS Chi-restraints excluded: chain C residue 1290 SER Chi-restraints excluded: chain C residue 1353 ILE Chi-restraints excluded: chain C residue 1458 THR Chi-restraints excluded: chain C residue 1526 ASP Chi-restraints excluded: chain C residue 1543 ASN Chi-restraints excluded: chain C residue 1553 VAL Chi-restraints excluded: chain C residue 1585 THR Chi-restraints excluded: chain C residue 1647 ILE Chi-restraints excluded: chain C residue 1683 ASP Chi-restraints excluded: chain C residue 1702 ASP Chi-restraints excluded: chain C residue 1775 THR Chi-restraints excluded: chain C residue 1914 THR Chi-restraints excluded: chain C residue 1995 LEU Chi-restraints excluded: chain C residue 2052 LEU Chi-restraints excluded: chain C residue 2102 LEU Chi-restraints excluded: chain C residue 2159 GLU Chi-restraints excluded: chain C residue 2234 THR Chi-restraints excluded: chain C residue 2242 GLN Chi-restraints excluded: chain C residue 2287 ASP Chi-restraints excluded: chain C residue 2309 THR Chi-restraints excluded: chain C residue 2322 LEU Chi-restraints excluded: chain C residue 2329 LEU Chi-restraints excluded: chain C residue 2337 LEU Chi-restraints excluded: chain C residue 2398 ILE Chi-restraints excluded: chain D residue 101 SER Chi-restraints excluded: chain D residue 120 THR Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 162 LEU Chi-restraints excluded: chain D residue 164 LEU Chi-restraints excluded: chain D residue 236 LEU Chi-restraints excluded: chain D residue 255 ILE Chi-restraints excluded: chain D residue 310 ASN Chi-restraints excluded: chain D residue 345 LEU Chi-restraints excluded: chain D residue 463 SER Chi-restraints excluded: chain D residue 533 ASP Chi-restraints excluded: chain D residue 593 LEU Chi-restraints excluded: chain D residue 682 ASP Chi-restraints excluded: chain D residue 684 ASP Chi-restraints excluded: chain D residue 763 GLU Chi-restraints excluded: chain D residue 802 ILE Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 926 LEU Chi-restraints excluded: chain D residue 1037 LEU Chi-restraints excluded: chain D residue 1039 TYR Chi-restraints excluded: chain D residue 1063 SER Chi-restraints excluded: chain D residue 1088 VAL Chi-restraints excluded: chain D residue 1142 SER Chi-restraints excluded: chain D residue 1158 ILE Chi-restraints excluded: chain D residue 1275 SER Chi-restraints excluded: chain D residue 1309 ASP Chi-restraints excluded: chain D residue 1318 SER Chi-restraints excluded: chain D residue 1322 TYR Chi-restraints excluded: chain D residue 1341 ASN Chi-restraints excluded: chain D residue 1426 ARG Chi-restraints excluded: chain D residue 1428 THR Chi-restraints excluded: chain D residue 1561 ASP Chi-restraints excluded: chain D residue 1628 GLU Chi-restraints excluded: chain D residue 1846 MET Chi-restraints excluded: chain D residue 1887 LEU Chi-restraints excluded: chain D residue 2015 SER Chi-restraints excluded: chain D residue 2172 MET Chi-restraints excluded: chain D residue 2174 THR Chi-restraints excluded: chain D residue 2207 ASP Chi-restraints excluded: chain D residue 2213 LEU Chi-restraints excluded: chain D residue 2288 SER Chi-restraints excluded: chain D residue 2401 ASP Chi-restraints excluded: chain D residue 2452 HIS Chi-restraints excluded: chain E residue 147 SER Chi-restraints excluded: chain E residue 205 GLU Chi-restraints excluded: chain E residue 247 LEU Chi-restraints excluded: chain E residue 288 LEU Chi-restraints excluded: chain E residue 295 GLN Chi-restraints excluded: chain E residue 313 LEU Chi-restraints excluded: chain E residue 414 LEU Chi-restraints excluded: chain E residue 491 HIS Chi-restraints excluded: chain E residue 616 LYS Chi-restraints excluded: chain E residue 742 SER Chi-restraints excluded: chain E residue 802 ILE Chi-restraints excluded: chain E residue 934 LEU Chi-restraints excluded: chain E residue 1065 SER Chi-restraints excluded: chain E residue 1080 SER Chi-restraints excluded: chain E residue 1083 THR Chi-restraints excluded: chain E residue 1126 VAL Chi-restraints excluded: chain E residue 1155 LYS Chi-restraints excluded: chain E residue 1170 LEU Chi-restraints excluded: chain E residue 1288 ASP Chi-restraints excluded: chain E residue 1309 ASP Chi-restraints excluded: chain E residue 1446 THR Chi-restraints excluded: chain E residue 1465 ASP Chi-restraints excluded: chain E residue 1526 ASP Chi-restraints excluded: chain E residue 1551 ILE Chi-restraints excluded: chain E residue 1585 THR Chi-restraints excluded: chain E residue 1618 THR Chi-restraints excluded: chain E residue 1660 TRP Chi-restraints excluded: chain E residue 1662 LYS Chi-restraints excluded: chain E residue 1673 SER Chi-restraints excluded: chain E residue 1678 SER Chi-restraints excluded: chain E residue 1685 ASN Chi-restraints excluded: chain E residue 1739 SER Chi-restraints excluded: chain E residue 1751 ASN Chi-restraints excluded: chain E residue 1778 LEU Chi-restraints excluded: chain E residue 1889 LEU Chi-restraints excluded: chain E residue 1912 ASP Chi-restraints excluded: chain E residue 1977 ASP Chi-restraints excluded: chain E residue 2056 LEU Chi-restraints excluded: chain E residue 2069 SER Chi-restraints excluded: chain E residue 2168 SER Chi-restraints excluded: chain E residue 2181 GLN Chi-restraints excluded: chain E residue 2203 LEU Chi-restraints excluded: chain E residue 2359 LYS Chi-restraints excluded: chain E residue 2451 SER Chi-restraints excluded: chain F residue 40 SER Chi-restraints excluded: chain F residue 105 VAL Chi-restraints excluded: chain F residue 279 THR Chi-restraints excluded: chain F residue 385 ASP Chi-restraints excluded: chain F residue 387 LEU Chi-restraints excluded: chain F residue 466 ILE Chi-restraints excluded: chain F residue 471 LEU Chi-restraints excluded: chain F residue 511 LEU Chi-restraints excluded: chain F residue 615 LEU Chi-restraints excluded: chain F residue 672 VAL Chi-restraints excluded: chain F residue 681 HIS Chi-restraints excluded: chain F residue 693 ASN Chi-restraints excluded: chain F residue 751 THR Chi-restraints excluded: chain F residue 777 GLU Chi-restraints excluded: chain F residue 905 ARG Chi-restraints excluded: chain F residue 913 VAL Chi-restraints excluded: chain F residue 1041 ASP Chi-restraints excluded: chain F residue 1143 GLN Chi-restraints excluded: chain F residue 1149 THR Chi-restraints excluded: chain F residue 1218 LYS Chi-restraints excluded: chain F residue 1280 TYR Chi-restraints excluded: chain F residue 1430 VAL Chi-restraints excluded: chain F residue 1451 LEU Chi-restraints excluded: chain F residue 1568 THR Chi-restraints excluded: chain F residue 1772 THR Chi-restraints excluded: chain F residue 1938 THR Chi-restraints excluded: chain F residue 2044 ASP Chi-restraints excluded: chain F residue 2045 ILE Chi-restraints excluded: chain F residue 2057 LEU Chi-restraints excluded: chain F residue 2093 GLU Chi-restraints excluded: chain F residue 2140 LEU Chi-restraints excluded: chain F residue 2153 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1419 random chunks: chunk 1275 optimal weight: 6.9990 chunk 970 optimal weight: 0.6980 chunk 669 optimal weight: 3.9990 chunk 142 optimal weight: 0.0980 chunk 616 optimal weight: 3.9990 chunk 866 optimal weight: 8.9990 chunk 1295 optimal weight: 1.9990 chunk 1371 optimal weight: 3.9990 chunk 676 optimal weight: 3.9990 chunk 1227 optimal weight: 0.1980 chunk 369 optimal weight: 1.9990 overall best weight: 0.9984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 465 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 539 ASN ** A 669 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 761 GLN ** A 858 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1292 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1447 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1582 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2205 GLN A2363 GLN B 222 ASN ** B 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 635 ASN B 767 HIS B 932 ASN B1068 GLN B1087 GLN ** B1090 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1813 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2414 GLN C 93 ASN ** C 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 222 ASN ** C 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 556 ASN C 709 HIS C 994 GLN C1087 GLN C1252 GLN ** C1877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1888 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1958 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2059 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2452 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 222 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 232 HIS D 599 GLN ** D1447 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D1817 ASN ** D1888 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1965 GLN E 222 ASN E 312 GLN ** E 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 669 ASN ** E 879 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1304 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1509 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2230 GLN E2459 GLN F 145 GLN F 222 GLN F 663 GLN ** F 786 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 900 GLN ** F 980 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 989 GLN F 998 ASN F1089 ASN ** F1322 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1716 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1912 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8160 moved from start: 0.4620 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.073 115408 Z= 0.210 Angle : 0.596 22.321 156854 Z= 0.304 Chirality : 0.042 0.288 17324 Planarity : 0.004 0.139 20447 Dihedral : 4.444 39.958 15540 Min Nonbonded Distance : 2.059 Molprobity Statistics. All-atom Clashscore : 13.12 Ramachandran Plot: Outliers : 0.11 % Allowed : 2.23 % Favored : 97.65 % Rotamer: Outliers : 3.42 % Allowed : 15.08 % Favored : 81.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.72 % 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: 1.32 (0.07), residues: 14197 helix: 1.81 (0.07), residues: 5639 sheet: 0.69 (0.10), residues: 2688 loop : 0.14 (0.08), residues: 5870 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.002 TRP F1299 HIS 0.019 0.001 HIS A1888 PHE 0.034 0.002 PHE D1853 TYR 0.026 0.002 TYR D1024 ARG 0.009 0.001 ARG F 111 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28394 Ramachandran restraints generated. 14197 Oldfield, 0 Emsley, 14197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28394 Ramachandran restraints generated. 14197 Oldfield, 0 Emsley, 14197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2785 residues out of total 12188 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 417 poor density : 2368 time to evaluate : 9.510 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 169 LEU cc_start: 0.9160 (mt) cc_final: 0.8832 (tp) REVERT: A 246 GLU cc_start: 0.8479 (tp30) cc_final: 0.8113 (tp30) REVERT: A 356 ASP cc_start: 0.7898 (m-30) cc_final: 0.7534 (t0) REVERT: A 362 PHE cc_start: 0.8457 (t80) cc_final: 0.8248 (t80) REVERT: A 382 GLU cc_start: 0.8834 (mt-10) cc_final: 0.8546 (mp0) REVERT: A 398 ASN cc_start: 0.8291 (OUTLIER) cc_final: 0.7672 (m110) REVERT: A 485 MET cc_start: 0.9195 (mtp) cc_final: 0.8879 (mmm) REVERT: A 490 ILE cc_start: 0.9122 (pt) cc_final: 0.8882 (pp) REVERT: A 524 LEU cc_start: 0.8432 (mt) cc_final: 0.8018 (mt) REVERT: A 527 GLN cc_start: 0.8153 (tp40) cc_final: 0.7846 (mp10) REVERT: A 537 ASP cc_start: 0.7191 (t0) cc_final: 0.6965 (t0) REVERT: A 582 LEU cc_start: 0.9047 (OUTLIER) cc_final: 0.8822 (tt) REVERT: A 672 ASP cc_start: 0.7735 (OUTLIER) cc_final: 0.7297 (m-30) REVERT: A 806 ARG cc_start: 0.8963 (ttm-80) cc_final: 0.8504 (ttp80) REVERT: A 940 GLU cc_start: 0.8384 (mt-10) cc_final: 0.8004 (pt0) REVERT: A 968 TYR cc_start: 0.8309 (t80) cc_final: 0.8061 (t80) REVERT: A 972 LEU cc_start: 0.9131 (mt) cc_final: 0.8708 (mp) REVERT: A 976 GLN cc_start: 0.7805 (mt0) cc_final: 0.7373 (mt0) REVERT: A 1002 GLU cc_start: 0.7046 (pt0) cc_final: 0.6226 (pt0) REVERT: A 1036 GLN cc_start: 0.8814 (mt0) cc_final: 0.8568 (tt0) REVERT: A 1039 TYR cc_start: 0.8566 (m-80) cc_final: 0.8301 (m-80) REVERT: A 1056 MET cc_start: 0.8312 (mtm) cc_final: 0.8090 (mtm) REVERT: A 1060 LEU cc_start: 0.9160 (tp) cc_final: 0.8804 (tp) REVERT: A 1127 ASP cc_start: 0.8662 (t0) cc_final: 0.8291 (t0) REVERT: A 1229 ASN cc_start: 0.8880 (m110) cc_final: 0.8618 (m110) REVERT: A 1294 PHE cc_start: 0.8022 (m-10) cc_final: 0.7731 (m-80) REVERT: A 1376 ASN cc_start: 0.8626 (OUTLIER) cc_final: 0.8215 (t0) REVERT: A 1435 GLU cc_start: 0.8336 (tt0) cc_final: 0.8037 (tm-30) REVERT: A 1462 ASN cc_start: 0.8761 (t0) cc_final: 0.8560 (t0) REVERT: A 1463 LYS cc_start: 0.9034 (tppp) cc_final: 0.8580 (tppp) REVERT: A 1466 ASP cc_start: 0.8293 (m-30) cc_final: 0.8072 (m-30) REVERT: A 1507 LYS cc_start: 0.7548 (mttp) cc_final: 0.7181 (mttp) REVERT: A 1568 GLU cc_start: 0.7867 (tt0) cc_final: 0.7654 (tt0) REVERT: A 1595 TYR cc_start: 0.8537 (p90) cc_final: 0.8183 (p90) REVERT: A 1680 GLN cc_start: 0.8240 (mm-40) cc_final: 0.7770 (mp10) REVERT: A 1842 GLN cc_start: 0.7882 (mt0) cc_final: 0.7421 (mm-40) REVERT: A 1854 MET cc_start: 0.8295 (mtm) cc_final: 0.8037 (mtm) REVERT: A 1871 LEU cc_start: 0.7919 (OUTLIER) cc_final: 0.7480 (pp) REVERT: A 1954 GLU cc_start: 0.7715 (tp30) cc_final: 0.7439 (tp30) REVERT: A 1973 ASN cc_start: 0.8417 (t0) cc_final: 0.8151 (t0) REVERT: A 2077 GLU cc_start: 0.9064 (tt0) cc_final: 0.8777 (tt0) REVERT: A 2165 MET cc_start: 0.8373 (mtm) cc_final: 0.7795 (mmm) REVERT: A 2206 ILE cc_start: 0.9219 (mm) cc_final: 0.8749 (mt) REVERT: A 2280 TYR cc_start: 0.9286 (t80) cc_final: 0.8902 (t80) REVERT: A 2356 GLU cc_start: 0.8485 (mm-30) cc_final: 0.8147 (mm-30) REVERT: B 144 ASP cc_start: 0.8201 (p0) cc_final: 0.7711 (p0) REVERT: B 159 LEU cc_start: 0.9412 (pt) cc_final: 0.9208 (pp) REVERT: B 209 GLU cc_start: 0.8475 (tp30) cc_final: 0.8197 (tp30) REVERT: B 327 VAL cc_start: 0.8450 (t) cc_final: 0.8230 (p) REVERT: B 407 GLU cc_start: 0.8690 (tt0) cc_final: 0.8400 (tt0) REVERT: B 485 MET cc_start: 0.9164 (mmm) cc_final: 0.8904 (mmt) REVERT: B 487 ARG cc_start: 0.8581 (tpt90) cc_final: 0.8379 (tpt-90) REVERT: B 519 PHE cc_start: 0.8748 (m-80) cc_final: 0.8331 (m-80) REVERT: B 658 SER cc_start: 0.8703 (t) cc_final: 0.8280 (p) REVERT: B 774 ASN cc_start: 0.7725 (m-40) cc_final: 0.7333 (m-40) REVERT: B 801 LEU cc_start: 0.9525 (mp) cc_final: 0.9275 (mt) REVERT: B 901 ASP cc_start: 0.6935 (OUTLIER) cc_final: 0.6720 (t0) REVERT: B 1009 ASN cc_start: 0.8229 (t0) cc_final: 0.7648 (t0) REVERT: B 1205 TYR cc_start: 0.7269 (m-80) cc_final: 0.6898 (m-80) REVERT: B 1375 MET cc_start: 0.7719 (OUTLIER) cc_final: 0.7258 (mpp) REVERT: B 1621 ILE cc_start: 0.8075 (mt) cc_final: 0.7865 (tp) REVERT: B 1677 TYR cc_start: 0.8282 (t80) cc_final: 0.7946 (t80) REVERT: B 1744 PHE cc_start: 0.8431 (m-80) cc_final: 0.8179 (m-80) REVERT: B 1791 GLU cc_start: 0.8040 (mm-30) cc_final: 0.7775 (mm-30) REVERT: B 1852 THR cc_start: 0.9007 (m) cc_final: 0.8743 (p) REVERT: B 1859 LEU cc_start: 0.9054 (tt) cc_final: 0.8780 (tp) REVERT: B 1961 GLN cc_start: 0.8481 (OUTLIER) cc_final: 0.8256 (mp10) REVERT: B 1973 ASN cc_start: 0.9415 (t0) cc_final: 0.9123 (t0) REVERT: B 2047 GLN cc_start: 0.8684 (tt0) cc_final: 0.8388 (tt0) REVERT: B 2117 LEU cc_start: 0.9231 (mp) cc_final: 0.8889 (mt) REVERT: B 2166 GLU cc_start: 0.8245 (mm-30) cc_final: 0.7718 (mm-30) REVERT: B 2183 GLU cc_start: 0.8551 (mm-30) cc_final: 0.7575 (mm-30) REVERT: B 2191 GLU cc_start: 0.8096 (tp30) cc_final: 0.7606 (tp30) REVERT: B 2210 LEU cc_start: 0.9555 (OUTLIER) cc_final: 0.9295 (mp) REVERT: B 2318 GLU cc_start: 0.8394 (tm-30) cc_final: 0.8013 (tm-30) REVERT: B 2332 GLU cc_start: 0.8125 (tm-30) cc_final: 0.7754 (tm-30) REVERT: B 2344 LEU cc_start: 0.8913 (mt) cc_final: 0.8700 (mt) REVERT: C 75 GLN cc_start: 0.7167 (tm-30) cc_final: 0.6867 (pp30) REVERT: C 147 SER cc_start: 0.9092 (m) cc_final: 0.8574 (p) REVERT: C 166 ASN cc_start: 0.8806 (m-40) cc_final: 0.8584 (m110) REVERT: C 221 LEU cc_start: 0.8668 (mt) cc_final: 0.8343 (mt) REVERT: C 231 MET cc_start: 0.7843 (mmm) cc_final: 0.7629 (mmm) REVERT: C 263 LEU cc_start: 0.9397 (OUTLIER) cc_final: 0.9138 (mm) REVERT: C 278 MET cc_start: 0.8007 (mtt) cc_final: 0.7788 (mtt) REVERT: C 313 LEU cc_start: 0.8557 (tp) cc_final: 0.8353 (tt) REVERT: C 341 MET cc_start: 0.8679 (ppp) cc_final: 0.8402 (ppp) REVERT: C 371 LYS cc_start: 0.8876 (OUTLIER) cc_final: 0.8565 (ttmm) REVERT: C 448 ARG cc_start: 0.8428 (ttm110) cc_final: 0.8221 (ptp-110) REVERT: C 485 MET cc_start: 0.9019 (mtp) cc_final: 0.8700 (mtp) REVERT: C 508 TYR cc_start: 0.7175 (p90) cc_final: 0.6963 (p90) REVERT: C 518 LEU cc_start: 0.9134 (tp) cc_final: 0.8801 (tp) REVERT: C 537 ASP cc_start: 0.8193 (t0) cc_final: 0.7599 (m-30) REVERT: C 572 ASP cc_start: 0.7945 (m-30) cc_final: 0.7664 (t0) REVERT: C 675 TYR cc_start: 0.8172 (t80) cc_final: 0.7884 (t80) REVERT: C 763 GLU cc_start: 0.8528 (tm-30) cc_final: 0.8294 (tm-30) REVERT: C 826 GLU cc_start: 0.8432 (tp30) cc_final: 0.8155 (tp30) REVERT: C 962 LYS cc_start: 0.7381 (mmmm) cc_final: 0.6739 (mttm) REVERT: C 1022 ASP cc_start: 0.8136 (t0) cc_final: 0.7865 (t0) REVERT: C 1044 TYR cc_start: 0.7421 (m-80) cc_final: 0.6916 (m-10) REVERT: C 1057 MET cc_start: 0.8789 (tpt) cc_final: 0.8587 (tpt) REVERT: C 1086 GLU cc_start: 0.8157 (tp30) cc_final: 0.7943 (tp30) REVERT: C 1097 TYR cc_start: 0.8571 (t80) cc_final: 0.7829 (t80) REVERT: C 1243 ASP cc_start: 0.7018 (t0) cc_final: 0.6811 (t0) REVERT: C 1329 LEU cc_start: 0.8988 (mt) cc_final: 0.8648 (mm) REVERT: C 1354 SER cc_start: 0.9229 (t) cc_final: 0.9009 (p) REVERT: C 1375 MET cc_start: 0.8075 (mmt) cc_final: 0.7821 (mmt) REVERT: C 1403 MET cc_start: 0.6455 (mtp) cc_final: 0.6204 (mtp) REVERT: C 1418 ASN cc_start: 0.8581 (OUTLIER) cc_final: 0.8198 (p0) REVERT: C 1438 ILE cc_start: 0.9369 (mt) cc_final: 0.9033 (tp) REVERT: C 1465 ASP cc_start: 0.8980 (m-30) cc_final: 0.8267 (t70) REVERT: C 1507 LYS cc_start: 0.8357 (mttt) cc_final: 0.8120 (mtmm) REVERT: C 1568 GLU cc_start: 0.8214 (tt0) cc_final: 0.7927 (tt0) REVERT: C 1608 LEU cc_start: 0.8805 (mp) cc_final: 0.8190 (tt) REVERT: C 1613 LEU cc_start: 0.9095 (tp) cc_final: 0.8803 (tt) REVERT: C 1627 MET cc_start: 0.8930 (tpp) cc_final: 0.8549 (tpp) REVERT: C 1642 TYR cc_start: 0.6203 (m-80) cc_final: 0.5941 (m-80) REVERT: C 1645 PHE cc_start: 0.7991 (m-80) cc_final: 0.7063 (m-80) REVERT: C 1657 ASP cc_start: 0.7619 (p0) cc_final: 0.7214 (p0) REVERT: C 1744 PHE cc_start: 0.8660 (m-80) cc_final: 0.8100 (m-80) REVERT: C 1766 LEU cc_start: 0.8837 (tt) cc_final: 0.8427 (mp) REVERT: C 1853 PHE cc_start: 0.9190 (t80) cc_final: 0.8876 (t80) REVERT: C 1869 ARG cc_start: 0.8410 (tpp80) cc_final: 0.7592 (mtt180) REVERT: C 1899 SER cc_start: 0.7762 (t) cc_final: 0.7449 (p) REVERT: C 1956 MET cc_start: 0.8545 (mmm) cc_final: 0.8160 (mmt) REVERT: C 2181 GLN cc_start: 0.8782 (tt0) cc_final: 0.8469 (tp-100) REVERT: C 2183 GLU cc_start: 0.8205 (mm-30) cc_final: 0.7500 (tp30) REVERT: C 2223 GLN cc_start: 0.8451 (tp-100) cc_final: 0.8176 (tp-100) REVERT: C 2232 GLU cc_start: 0.8779 (tm-30) cc_final: 0.8578 (tp30) REVERT: C 2242 GLN cc_start: 0.8412 (OUTLIER) cc_final: 0.7718 (mp10) REVERT: C 2308 GLU cc_start: 0.7864 (mp0) cc_final: 0.7654 (mp0) REVERT: C 2393 PHE cc_start: 0.7829 (t80) cc_final: 0.7603 (m-80) REVERT: C 2462 LEU cc_start: 0.8177 (tp) cc_final: 0.7757 (pp) REVERT: D 122 LEU cc_start: 0.9233 (OUTLIER) cc_final: 0.9000 (mm) REVERT: D 148 MET cc_start: 0.9016 (tmm) cc_final: 0.8788 (tmm) REVERT: D 155 MET cc_start: 0.9084 (tmm) cc_final: 0.8550 (tmm) REVERT: D 166 ASN cc_start: 0.8950 (m-40) cc_final: 0.8549 (m110) REVERT: D 167 GLU cc_start: 0.8926 (tm-30) cc_final: 0.8609 (tm-30) REVERT: D 209 GLU cc_start: 0.7283 (tp30) cc_final: 0.6828 (tp30) REVERT: D 246 GLU cc_start: 0.8649 (mm-30) cc_final: 0.8404 (mt-10) REVERT: D 302 ASN cc_start: 0.7859 (m-40) cc_final: 0.7647 (m-40) REVERT: D 344 GLU cc_start: 0.8463 (mt-10) cc_final: 0.8236 (mt-10) REVERT: D 374 ASP cc_start: 0.8528 (m-30) cc_final: 0.8129 (t70) REVERT: D 514 GLN cc_start: 0.8096 (tt0) cc_final: 0.7719 (tt0) REVERT: D 552 LYS cc_start: 0.9149 (mtmt) cc_final: 0.8478 (mtpt) REVERT: D 625 LYS cc_start: 0.9422 (mppt) cc_final: 0.9109 (tptt) REVERT: D 725 MET cc_start: 0.8690 (mmm) cc_final: 0.7837 (tpp) REVERT: D 764 MET cc_start: 0.8205 (mmm) cc_final: 0.7817 (mmt) REVERT: D 809 ASP cc_start: 0.9022 (t0) cc_final: 0.8756 (t0) REVERT: D 1007 ASN cc_start: 0.8053 (m-40) cc_final: 0.7761 (m-40) REVERT: D 1039 TYR cc_start: 0.7862 (OUTLIER) cc_final: 0.7552 (t80) REVERT: D 1324 TRP cc_start: 0.7968 (m100) cc_final: 0.7517 (m100) REVERT: D 1341 ASN cc_start: 0.8242 (OUTLIER) cc_final: 0.7585 (p0) REVERT: D 1463 LYS cc_start: 0.8855 (mtmt) cc_final: 0.8548 (mtmm) REVERT: D 1466 ASP cc_start: 0.8776 (m-30) cc_final: 0.8181 (m-30) REVERT: D 1543 ASN cc_start: 0.8628 (t0) cc_final: 0.8400 (p0) REVERT: D 1750 LEU cc_start: 0.8575 (mm) cc_final: 0.8199 (mp) REVERT: D 1828 ASN cc_start: 0.8450 (t0) cc_final: 0.8214 (m-40) REVERT: D 1842 GLN cc_start: 0.8909 (mt0) cc_final: 0.8095 (mm-40) REVERT: D 1848 TYR cc_start: 0.8559 (m-10) cc_final: 0.8316 (m-10) REVERT: D 1858 ASP cc_start: 0.8110 (m-30) cc_final: 0.7818 (m-30) REVERT: D 2101 LYS cc_start: 0.7502 (tttp) cc_final: 0.6814 (tttp) REVERT: D 2105 GLU cc_start: 0.8216 (mm-30) cc_final: 0.7881 (mm-30) REVERT: D 2115 MET cc_start: 0.8150 (OUTLIER) cc_final: 0.7809 (mtt) REVERT: D 2129 GLN cc_start: 0.9024 (tp40) cc_final: 0.8546 (tp40) REVERT: D 2159 GLU cc_start: 0.7362 (mm-30) cc_final: 0.6772 (mm-30) REVERT: D 2172 MET cc_start: 0.8885 (mtp) cc_final: 0.8592 (mtm) REVERT: D 2311 MET cc_start: 0.8986 (tpt) cc_final: 0.8751 (tpt) REVERT: D 2401 ASP cc_start: 0.7970 (m-30) cc_final: 0.7685 (m-30) REVERT: D 2443 ASN cc_start: 0.8374 (m-40) cc_final: 0.8132 (m-40) REVERT: E 144 ASP cc_start: 0.8103 (p0) cc_final: 0.7628 (t70) REVERT: E 158 GLU cc_start: 0.7517 (mm-30) cc_final: 0.7173 (mt-10) REVERT: E 342 ASP cc_start: 0.8374 (m-30) cc_final: 0.7922 (m-30) REVERT: E 407 GLU cc_start: 0.8578 (tt0) cc_final: 0.8193 (tt0) REVERT: E 505 GLN cc_start: 0.9389 (mt0) cc_final: 0.8897 (mt0) REVERT: E 510 ASN cc_start: 0.8130 (p0) cc_final: 0.7571 (p0) REVERT: E 538 LEU cc_start: 0.9094 (mt) cc_final: 0.8799 (mt) REVERT: E 655 THR cc_start: 0.9130 (p) cc_final: 0.8770 (t) REVERT: E 705 GLU cc_start: 0.8326 (pp20) cc_final: 0.7187 (mt-10) REVERT: E 837 ASP cc_start: 0.8281 (m-30) cc_final: 0.8061 (t0) REVERT: E 873 SER cc_start: 0.8870 (m) cc_final: 0.8112 (p) REVERT: E 916 GLU cc_start: 0.8399 (mt-10) cc_final: 0.8171 (mp0) REVERT: E 1055 LYS cc_start: 0.8308 (mmtt) cc_final: 0.7988 (mttt) REVERT: E 1086 GLU cc_start: 0.8027 (tt0) cc_final: 0.7796 (tt0) REVERT: E 1115 GLU cc_start: 0.7358 (tt0) cc_final: 0.6827 (tt0) REVERT: E 1148 ASP cc_start: 0.7932 (p0) cc_final: 0.7420 (p0) REVERT: E 1193 ASP cc_start: 0.7516 (t0) cc_final: 0.6916 (p0) REVERT: E 1337 ILE cc_start: 0.7946 (mm) cc_final: 0.7621 (mm) REVERT: E 1642 TYR cc_start: 0.7501 (m-80) cc_final: 0.6338 (m-80) REVERT: E 1768 PHE cc_start: 0.8780 (m-80) cc_final: 0.8435 (m-80) REVERT: E 1786 GLU cc_start: 0.7770 (mm-30) cc_final: 0.7555 (mm-30) REVERT: E 1790 ASP cc_start: 0.8013 (t0) cc_final: 0.7784 (t0) REVERT: E 1874 ASP cc_start: 0.8292 (m-30) cc_final: 0.7212 (t70) REVERT: E 1965 GLN cc_start: 0.8729 (tp40) cc_final: 0.8241 (tp-100) REVERT: E 2029 MET cc_start: 0.8522 (mmp) cc_final: 0.8311 (tpp) REVERT: E 2094 SER cc_start: 0.9222 (t) cc_final: 0.8894 (p) REVERT: E 2181 GLN cc_start: 0.8351 (tp40) cc_final: 0.8114 (tt0) REVERT: E 2200 GLU cc_start: 0.8472 (tm-30) cc_final: 0.8070 (tm-30) REVERT: E 2248 GLN cc_start: 0.8341 (tt0) cc_final: 0.8056 (tm-30) REVERT: E 2355 GLN cc_start: 0.8140 (tm-30) cc_final: 0.7632 (tm-30) REVERT: F 7 PHE cc_start: 0.5177 (m-80) cc_final: 0.4124 (t80) REVERT: F 92 GLU cc_start: 0.8576 (pm20) cc_final: 0.8116 (mp0) REVERT: F 198 GLU cc_start: 0.8587 (mm-30) cc_final: 0.8119 (mm-30) REVERT: F 215 ASP cc_start: 0.8392 (m-30) cc_final: 0.8018 (m-30) REVERT: F 231 ILE cc_start: 0.9332 (mt) cc_final: 0.9122 (tp) REVERT: F 310 MET cc_start: 0.8022 (ptm) cc_final: 0.7821 (ptm) REVERT: F 329 LEU cc_start: 0.9018 (tp) cc_final: 0.8629 (mt) REVERT: F 334 ILE cc_start: 0.9355 (mt) cc_final: 0.9153 (tp) REVERT: F 444 ILE cc_start: 0.8199 (mm) cc_final: 0.7828 (mm) REVERT: F 490 ASN cc_start: 0.8559 (p0) cc_final: 0.8092 (p0) REVERT: F 511 LEU cc_start: 0.8271 (OUTLIER) cc_final: 0.8063 (mt) REVERT: F 530 ASP cc_start: 0.8092 (p0) cc_final: 0.7369 (p0) REVERT: F 809 TRP cc_start: 0.8686 (m-90) cc_final: 0.7757 (m-10) REVERT: F 879 ASP cc_start: 0.7266 (p0) cc_final: 0.6424 (t0) REVERT: F 905 ARG cc_start: 0.7712 (OUTLIER) cc_final: 0.7252 (ptm160) REVERT: F 929 GLN cc_start: 0.8936 (tt0) cc_final: 0.8626 (tt0) REVERT: F 998 ASN cc_start: 0.8470 (OUTLIER) cc_final: 0.8002 (t0) REVERT: F 1045 GLU cc_start: 0.8825 (tp30) cc_final: 0.8547 (mp0) REVERT: F 1215 GLU cc_start: 0.8852 (mt-10) cc_final: 0.8230 (mm-30) REVERT: F 1257 GLU cc_start: 0.8431 (OUTLIER) cc_final: 0.7770 (mp0) REVERT: F 1363 MET cc_start: 0.6766 (mmp) cc_final: 0.5648 (mmm) REVERT: F 1400 ARG cc_start: 0.7852 (mtt180) cc_final: 0.7472 (mtt-85) REVERT: F 1627 GLU cc_start: 0.9372 (mt-10) cc_final: 0.9067 (mm-30) REVERT: F 1696 LEU cc_start: 0.8540 (mp) cc_final: 0.8069 (mp) REVERT: F 1739 LEU cc_start: 0.8867 (OUTLIER) cc_final: 0.8660 (tt) REVERT: F 1769 ASP cc_start: 0.9168 (m-30) cc_final: 0.8600 (t0) REVERT: F 1938 THR cc_start: 0.8805 (p) cc_final: 0.8472 (t) REVERT: F 1966 ASN cc_start: 0.8543 (m-40) cc_final: 0.8284 (m-40) REVERT: F 1994 GLN cc_start: 0.7776 (tt0) cc_final: 0.6963 (pm20) REVERT: F 2093 GLU cc_start: 0.8259 (OUTLIER) cc_final: 0.7883 (pt0) REVERT: F 2101 TYR cc_start: 0.9079 (t80) cc_final: 0.8530 (t80) outliers start: 417 outliers final: 272 residues processed: 2620 average time/residue: 0.9148 time to fit residues: 4256.7564 Evaluate side-chains 2383 residues out of total 12188 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 295 poor density : 2088 time to evaluate : 9.201 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 122 LEU Chi-restraints excluded: chain A residue 147 SER Chi-restraints excluded: chain A residue 150 LEU Chi-restraints excluded: chain A residue 227 ILE Chi-restraints excluded: chain A residue 369 SER Chi-restraints excluded: chain A residue 398 ASN Chi-restraints excluded: chain A residue 427 THR Chi-restraints excluded: chain A residue 428 VAL Chi-restraints excluded: chain A residue 473 ASP Chi-restraints excluded: chain A residue 521 THR Chi-restraints excluded: chain A residue 525 ASN Chi-restraints excluded: chain A residue 559 ASP Chi-restraints excluded: chain A residue 582 LEU Chi-restraints excluded: chain A residue 603 ASP Chi-restraints excluded: chain A residue 672 ASP Chi-restraints excluded: chain A residue 699 THR Chi-restraints excluded: chain A residue 763 GLU Chi-restraints excluded: chain A residue 802 ILE Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 983 THR Chi-restraints excluded: chain A residue 1034 VAL Chi-restraints excluded: chain A residue 1108 THR Chi-restraints excluded: chain A residue 1161 VAL Chi-restraints excluded: chain A residue 1162 ILE Chi-restraints excluded: chain A residue 1170 LEU Chi-restraints excluded: chain A residue 1193 ASP Chi-restraints excluded: chain A residue 1217 VAL Chi-restraints excluded: chain A residue 1247 VAL Chi-restraints excluded: chain A residue 1376 ASN Chi-restraints excluded: chain A residue 1393 VAL Chi-restraints excluded: chain A residue 1465 ASP Chi-restraints excluded: chain A residue 1522 SER Chi-restraints excluded: chain A residue 1526 ASP Chi-restraints excluded: chain A residue 1621 ILE Chi-restraints excluded: chain A residue 1646 VAL Chi-restraints excluded: chain A residue 1681 LEU Chi-restraints excluded: chain A residue 1683 ASP Chi-restraints excluded: chain A residue 1690 LEU Chi-restraints excluded: chain A residue 1732 ILE Chi-restraints excluded: chain A residue 1775 THR Chi-restraints excluded: chain A residue 1777 MET Chi-restraints excluded: chain A residue 1857 LEU Chi-restraints excluded: chain A residue 1859 LEU Chi-restraints excluded: chain A residue 1871 LEU Chi-restraints excluded: chain A residue 1900 THR Chi-restraints excluded: chain A residue 2016 LEU Chi-restraints excluded: chain A residue 2052 LEU Chi-restraints excluded: chain A residue 2164 VAL Chi-restraints excluded: chain A residue 2166 GLU Chi-restraints excluded: chain A residue 2173 ASN Chi-restraints excluded: chain A residue 2179 ILE Chi-restraints excluded: chain A residue 2184 THR Chi-restraints excluded: chain A residue 2268 LEU Chi-restraints excluded: chain A residue 2365 SER Chi-restraints excluded: chain A residue 2481 THR Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 207 VAL Chi-restraints excluded: chain B residue 213 LEU Chi-restraints excluded: chain B residue 236 LEU Chi-restraints excluded: chain B residue 378 LEU Chi-restraints excluded: chain B residue 464 VAL Chi-restraints excluded: chain B residue 619 LEU Chi-restraints excluded: chain B residue 624 ASP Chi-restraints excluded: chain B residue 707 VAL Chi-restraints excluded: chain B residue 712 LEU Chi-restraints excluded: chain B residue 790 THR Chi-restraints excluded: chain B residue 802 ILE Chi-restraints excluded: chain B residue 809 ASP Chi-restraints excluded: chain B residue 901 ASP Chi-restraints excluded: chain B residue 982 LYS Chi-restraints excluded: chain B residue 1014 SER Chi-restraints excluded: chain B residue 1069 LEU Chi-restraints excluded: chain B residue 1072 ASP Chi-restraints excluded: chain B residue 1116 THR Chi-restraints excluded: chain B residue 1124 ARG Chi-restraints excluded: chain B residue 1132 ASN Chi-restraints excluded: chain B residue 1149 CYS Chi-restraints excluded: chain B residue 1157 THR Chi-restraints excluded: chain B residue 1158 ILE Chi-restraints excluded: chain B residue 1178 THR Chi-restraints excluded: chain B residue 1229 ASN Chi-restraints excluded: chain B residue 1290 SER Chi-restraints excluded: chain B residue 1326 ASP Chi-restraints excluded: chain B residue 1372 CYS Chi-restraints excluded: chain B residue 1375 MET Chi-restraints excluded: chain B residue 1376 ASN Chi-restraints excluded: chain B residue 1564 LYS Chi-restraints excluded: chain B residue 1613 LEU Chi-restraints excluded: chain B residue 1696 ASP Chi-restraints excluded: chain B residue 1742 THR Chi-restraints excluded: chain B residue 1874 ASP Chi-restraints excluded: chain B residue 1887 LEU Chi-restraints excluded: chain B residue 1961 GLN Chi-restraints excluded: chain B residue 1963 LEU Chi-restraints excluded: chain B residue 2063 LEU Chi-restraints excluded: chain B residue 2125 THR Chi-restraints excluded: chain B residue 2210 LEU Chi-restraints excluded: chain B residue 2222 LEU Chi-restraints excluded: chain B residue 2406 LEU Chi-restraints excluded: chain B residue 2428 ASP Chi-restraints excluded: chain B residue 2433 LEU Chi-restraints excluded: chain B residue 2503 THR Chi-restraints excluded: chain C residue 122 LEU Chi-restraints excluded: chain C residue 158 GLU Chi-restraints excluded: chain C residue 164 LEU Chi-restraints excluded: chain C residue 198 THR Chi-restraints excluded: chain C residue 244 SER Chi-restraints excluded: chain C residue 263 LEU Chi-restraints excluded: chain C residue 297 ILE Chi-restraints excluded: chain C residue 315 THR Chi-restraints excluded: chain C residue 371 LYS Chi-restraints excluded: chain C residue 378 LEU Chi-restraints excluded: chain C residue 452 LEU Chi-restraints excluded: chain C residue 473 ASP Chi-restraints excluded: chain C residue 480 LEU Chi-restraints excluded: chain C residue 700 LEU Chi-restraints excluded: chain C residue 722 ASP Chi-restraints excluded: chain C residue 742 SER Chi-restraints excluded: chain C residue 859 LEU Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 932 ASN Chi-restraints excluded: chain C residue 1012 VAL Chi-restraints excluded: chain C residue 1067 SER Chi-restraints excluded: chain C residue 1072 ASP Chi-restraints excluded: chain C residue 1088 VAL Chi-restraints excluded: chain C residue 1228 LYS Chi-restraints excluded: chain C residue 1418 ASN Chi-restraints excluded: chain C residue 1458 THR Chi-restraints excluded: chain C residue 1526 ASP Chi-restraints excluded: chain C residue 1543 ASN Chi-restraints excluded: chain C residue 1553 VAL Chi-restraints excluded: chain C residue 1585 THR Chi-restraints excluded: chain C residue 1647 ILE Chi-restraints excluded: chain C residue 1683 ASP Chi-restraints excluded: chain C residue 1702 ASP Chi-restraints excluded: chain C residue 1775 THR Chi-restraints excluded: chain C residue 1818 VAL Chi-restraints excluded: chain C residue 1995 LEU Chi-restraints excluded: chain C residue 2052 LEU Chi-restraints excluded: chain C residue 2141 VAL Chi-restraints excluded: chain C residue 2173 ASN Chi-restraints excluded: chain C residue 2234 THR Chi-restraints excluded: chain C residue 2242 GLN Chi-restraints excluded: chain C residue 2246 SER Chi-restraints excluded: chain C residue 2287 ASP Chi-restraints excluded: chain C residue 2309 THR Chi-restraints excluded: chain C residue 2322 LEU Chi-restraints excluded: chain C residue 2329 LEU Chi-restraints excluded: chain C residue 2360 LEU Chi-restraints excluded: chain D residue 101 SER Chi-restraints excluded: chain D residue 120 THR Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 129 LEU Chi-restraints excluded: chain D residue 162 LEU Chi-restraints excluded: chain D residue 164 LEU Chi-restraints excluded: chain D residue 255 ILE Chi-restraints excluded: chain D residue 310 ASN Chi-restraints excluded: chain D residue 345 LEU Chi-restraints excluded: chain D residue 533 ASP Chi-restraints excluded: chain D residue 575 ASP Chi-restraints excluded: chain D residue 608 LEU Chi-restraints excluded: chain D residue 682 ASP Chi-restraints excluded: chain D residue 684 ASP Chi-restraints excluded: chain D residue 778 LEU Chi-restraints excluded: chain D residue 802 ILE Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 926 LEU Chi-restraints excluded: chain D residue 940 GLU Chi-restraints excluded: chain D residue 965 ASP Chi-restraints excluded: chain D residue 983 THR Chi-restraints excluded: chain D residue 1037 LEU Chi-restraints excluded: chain D residue 1039 TYR Chi-restraints excluded: chain D residue 1063 SER Chi-restraints excluded: chain D residue 1088 VAL Chi-restraints excluded: chain D residue 1111 ILE Chi-restraints excluded: chain D residue 1142 SER Chi-restraints excluded: chain D residue 1158 ILE Chi-restraints excluded: chain D residue 1275 SER Chi-restraints excluded: chain D residue 1283 SER Chi-restraints excluded: chain D residue 1322 TYR Chi-restraints excluded: chain D residue 1341 ASN Chi-restraints excluded: chain D residue 1428 THR Chi-restraints excluded: chain D residue 1561 ASP Chi-restraints excluded: chain D residue 1585 THR Chi-restraints excluded: chain D residue 1689 THR Chi-restraints excluded: chain D residue 1707 VAL Chi-restraints excluded: chain D residue 1846 MET Chi-restraints excluded: chain D residue 1876 LEU Chi-restraints excluded: chain D residue 1889 LEU Chi-restraints excluded: chain D residue 1952 ILE Chi-restraints excluded: chain D residue 2052 LEU Chi-restraints excluded: chain D residue 2115 MET Chi-restraints excluded: chain D residue 2207 ASP Chi-restraints excluded: chain D residue 2213 LEU Chi-restraints excluded: chain D residue 2288 SER Chi-restraints excluded: chain D residue 2305 LEU Chi-restraints excluded: chain D residue 2337 LEU Chi-restraints excluded: chain D residue 2452 HIS Chi-restraints excluded: chain E residue 147 SER Chi-restraints excluded: chain E residue 190 SER Chi-restraints excluded: chain E residue 221 LEU Chi-restraints excluded: chain E residue 288 LEU Chi-restraints excluded: chain E residue 295 GLN Chi-restraints excluded: chain E residue 313 LEU Chi-restraints excluded: chain E residue 374 ASP Chi-restraints excluded: chain E residue 414 LEU Chi-restraints excluded: chain E residue 427 THR Chi-restraints excluded: chain E residue 468 LEU Chi-restraints excluded: chain E residue 491 HIS Chi-restraints excluded: chain E residue 537 ASP Chi-restraints excluded: chain E residue 593 LEU Chi-restraints excluded: chain E residue 616 LYS Chi-restraints excluded: chain E residue 671 LEU Chi-restraints excluded: chain E residue 742 SER Chi-restraints excluded: chain E residue 763 GLU Chi-restraints excluded: chain E residue 802 ILE Chi-restraints excluded: chain E residue 847 LEU Chi-restraints excluded: chain E residue 905 SER Chi-restraints excluded: chain E residue 923 THR Chi-restraints excluded: chain E residue 934 LEU Chi-restraints excluded: chain E residue 1037 LEU Chi-restraints excluded: chain E residue 1080 SER Chi-restraints excluded: chain E residue 1083 THR Chi-restraints excluded: chain E residue 1088 VAL Chi-restraints excluded: chain E residue 1120 GLU Chi-restraints excluded: chain E residue 1126 VAL Chi-restraints excluded: chain E residue 1247 VAL Chi-restraints excluded: chain E residue 1288 ASP Chi-restraints excluded: chain E residue 1309 ASP Chi-restraints excluded: chain E residue 1423 LEU Chi-restraints excluded: chain E residue 1446 THR Chi-restraints excluded: chain E residue 1551 ILE Chi-restraints excluded: chain E residue 1575 THR Chi-restraints excluded: chain E residue 1579 SER Chi-restraints excluded: chain E residue 1618 THR Chi-restraints excluded: chain E residue 1621 ILE Chi-restraints excluded: chain E residue 1660 TRP Chi-restraints excluded: chain E residue 1662 LYS Chi-restraints excluded: chain E residue 1673 SER Chi-restraints excluded: chain E residue 1685 ASN Chi-restraints excluded: chain E residue 1739 SER Chi-restraints excluded: chain E residue 1751 ASN Chi-restraints excluded: chain E residue 1840 VAL Chi-restraints excluded: chain E residue 1889 LEU Chi-restraints excluded: chain E residue 1912 ASP Chi-restraints excluded: chain E residue 1977 ASP Chi-restraints excluded: chain E residue 1995 LEU Chi-restraints excluded: chain E residue 2015 SER Chi-restraints excluded: chain E residue 2056 LEU Chi-restraints excluded: chain E residue 2168 SER Chi-restraints excluded: chain E residue 2203 LEU Chi-restraints excluded: chain E residue 2213 LEU Chi-restraints excluded: chain E residue 2340 VAL Chi-restraints excluded: chain E residue 2359 LYS Chi-restraints excluded: chain F residue 34 ASP Chi-restraints excluded: chain F residue 40 SER Chi-restraints excluded: chain F residue 105 VAL Chi-restraints excluded: chain F residue 273 THR Chi-restraints excluded: chain F residue 279 THR Chi-restraints excluded: chain F residue 308 VAL Chi-restraints excluded: chain F residue 348 PHE Chi-restraints excluded: chain F residue 385 ASP Chi-restraints excluded: chain F residue 387 LEU Chi-restraints excluded: chain F residue 471 LEU Chi-restraints excluded: chain F residue 511 LEU Chi-restraints excluded: chain F residue 615 LEU Chi-restraints excluded: chain F residue 616 ASP Chi-restraints excluded: chain F residue 672 VAL Chi-restraints excluded: chain F residue 681 HIS Chi-restraints excluded: chain F residue 693 ASN Chi-restraints excluded: chain F residue 751 THR Chi-restraints excluded: chain F residue 905 ARG Chi-restraints excluded: chain F residue 908 VAL Chi-restraints excluded: chain F residue 913 VAL Chi-restraints excluded: chain F residue 946 LYS Chi-restraints excluded: chain F residue 998 ASN Chi-restraints excluded: chain F residue 1097 LEU Chi-restraints excluded: chain F residue 1143 GLN Chi-restraints excluded: chain F residue 1149 THR Chi-restraints excluded: chain F residue 1257 GLU Chi-restraints excluded: chain F residue 1343 VAL Chi-restraints excluded: chain F residue 1430 VAL Chi-restraints excluded: chain F residue 1451 LEU Chi-restraints excluded: chain F residue 1493 THR Chi-restraints excluded: chain F residue 1568 THR Chi-restraints excluded: chain F residue 1587 LEU Chi-restraints excluded: chain F residue 1739 LEU Chi-restraints excluded: chain F residue 1772 THR Chi-restraints excluded: chain F residue 2044 ASP Chi-restraints excluded: chain F residue 2045 ILE Chi-restraints excluded: chain F residue 2057 LEU Chi-restraints excluded: chain F residue 2085 LEU Chi-restraints excluded: chain F residue 2093 GLU Chi-restraints excluded: chain F residue 2140 LEU Chi-restraints excluded: chain F residue 2153 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1419 random chunks: chunk 1142 optimal weight: 7.9990 chunk 778 optimal weight: 8.9990 chunk 19 optimal weight: 5.9990 chunk 1021 optimal weight: 0.3980 chunk 565 optimal weight: 3.9990 chunk 1170 optimal weight: 2.9990 chunk 948 optimal weight: 4.9990 chunk 1 optimal weight: 0.9980 chunk 700 optimal weight: 4.9990 chunk 1231 optimal weight: 0.6980 chunk 346 optimal weight: 4.9990 overall best weight: 1.8184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 465 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 511 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 520 ASN ** A 669 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 679 GLN ** A 858 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 892 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1292 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1582 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 222 ASN ** B 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 650 GLN B 767 HIS ** B 932 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1087 GLN ** B1090 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1462 ASN ** B1469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1599 GLN B1843 HIS B2230 GLN ** B2237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2278 GLN ** B2414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 520 ASN C 796 HIS C 994 GLN ** C 998 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1588 HIS C1752 ASN ** C1788 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1888 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1916 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1958 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2059 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2452 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 232 HIS D 679 GLN ** D 886 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1888 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D2205 GLN ** E 222 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 312 GLN E 364 ASN ** E 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1062 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1174 GLN ** E1304 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1370 ASN ** E1509 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1667 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E2025 ASN E2479 GLN ** F 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 786 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 980 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 989 GLN F1301 GLN F1308 GLN ** F1322 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F1716 GLN ** F1912 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F2010 GLN Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8217 moved from start: 0.5001 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.092 115408 Z= 0.281 Angle : 0.615 11.040 156854 Z= 0.317 Chirality : 0.042 0.269 17324 Planarity : 0.005 0.136 20447 Dihedral : 4.457 38.420 15540 Min Nonbonded Distance : 2.048 Molprobity Statistics. All-atom Clashscore : 14.70 Ramachandran Plot: Outliers : 0.11 % Allowed : 2.54 % Favored : 97.34 % Rotamer: Outliers : 4.10 % Allowed : 15.87 % Favored : 80.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.72 % 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 (0.07), residues: 14197 helix: 1.72 (0.07), residues: 5688 sheet: 0.66 (0.10), residues: 2622 loop : 0.01 (0.08), residues: 5887 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.002 TRP F1299 HIS 0.019 0.001 HIS D1888 PHE 0.039 0.002 PHE E1078 TYR 0.033 0.002 TYR D1024 ARG 0.008 0.001 ARG A 942 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28394 Ramachandran restraints generated. 14197 Oldfield, 0 Emsley, 14197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28394 Ramachandran restraints generated. 14197 Oldfield, 0 Emsley, 14197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2694 residues out of total 12188 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 500 poor density : 2194 time to evaluate : 8.407 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 246 GLU cc_start: 0.8563 (tp30) cc_final: 0.8115 (tp30) REVERT: A 340 GLN cc_start: 0.8158 (mt0) cc_final: 0.7869 (mm-40) REVERT: A 341 MET cc_start: 0.8423 (ptp) cc_final: 0.8162 (pmm) REVERT: A 356 ASP cc_start: 0.7878 (m-30) cc_final: 0.7640 (t0) REVERT: A 382 GLU cc_start: 0.8830 (mt-10) cc_final: 0.8570 (mp0) REVERT: A 389 ILE cc_start: 0.8851 (mm) cc_final: 0.8539 (mm) REVERT: A 524 LEU cc_start: 0.8448 (mt) cc_final: 0.8005 (mt) REVERT: A 527 GLN cc_start: 0.8168 (tp40) cc_final: 0.7803 (mp10) REVERT: A 582 LEU cc_start: 0.9204 (OUTLIER) cc_final: 0.9001 (tt) REVERT: A 590 ILE cc_start: 0.9469 (mt) cc_final: 0.9244 (tt) REVERT: A 672 ASP cc_start: 0.7869 (OUTLIER) cc_final: 0.7218 (t0) REVERT: A 940 GLU cc_start: 0.8426 (mt-10) cc_final: 0.8026 (pt0) REVERT: A 968 TYR cc_start: 0.8277 (t80) cc_final: 0.8052 (t80) REVERT: A 976 GLN cc_start: 0.8038 (mt0) cc_final: 0.7567 (mt0) REVERT: A 1002 GLU cc_start: 0.7050 (pt0) cc_final: 0.6566 (pt0) REVERT: A 1036 GLN cc_start: 0.8876 (mt0) cc_final: 0.8596 (tt0) REVERT: A 1039 TYR cc_start: 0.8562 (m-80) cc_final: 0.8313 (m-10) REVERT: A 1056 MET cc_start: 0.8230 (mtm) cc_final: 0.7879 (mtm) REVERT: A 1127 ASP cc_start: 0.8678 (t0) cc_final: 0.8179 (t0) REVERT: A 1149 CYS cc_start: 0.7769 (m) cc_final: 0.7350 (p) REVERT: A 1264 MET cc_start: 0.8754 (mmp) cc_final: 0.8351 (mmp) REVERT: A 1294 PHE cc_start: 0.8276 (m-10) cc_final: 0.7809 (m-80) REVERT: A 1435 GLU cc_start: 0.8356 (tt0) cc_final: 0.8072 (tm-30) REVERT: A 1463 LYS cc_start: 0.9099 (tppp) cc_final: 0.8849 (tppp) REVERT: A 1507 LYS cc_start: 0.7561 (mttp) cc_final: 0.7155 (mttp) REVERT: A 1595 TYR cc_start: 0.8577 (p90) cc_final: 0.8154 (p90) REVERT: A 1680 GLN cc_start: 0.8206 (mm-40) cc_final: 0.7843 (mp10) REVERT: A 1825 THR cc_start: 0.8742 (m) cc_final: 0.8534 (p) REVERT: A 1842 GLN cc_start: 0.7967 (mt0) cc_final: 0.7555 (mm-40) REVERT: A 1884 MET cc_start: 0.9002 (mmt) cc_final: 0.8798 (mmm) REVERT: A 1898 LEU cc_start: 0.7423 (mt) cc_final: 0.7162 (mp) REVERT: A 1954 GLU cc_start: 0.7793 (tp30) cc_final: 0.7512 (tp30) REVERT: A 1973 ASN cc_start: 0.8529 (t0) cc_final: 0.8185 (t0) REVERT: A 2077 GLU cc_start: 0.9099 (tt0) cc_final: 0.8853 (tt0) REVERT: A 2165 MET cc_start: 0.8351 (mtm) cc_final: 0.7830 (mmm) REVERT: A 2185 TYR cc_start: 0.8538 (m-80) cc_final: 0.8329 (m-80) REVERT: A 2195 GLN cc_start: 0.8758 (mm-40) cc_final: 0.8434 (mm-40) REVERT: A 2252 ASN cc_start: 0.7013 (m-40) cc_final: 0.6446 (t0) REVERT: A 2280 TYR cc_start: 0.9351 (t80) cc_final: 0.9056 (t80) REVERT: B 159 LEU cc_start: 0.9400 (pt) cc_final: 0.9177 (pp) REVERT: B 327 VAL cc_start: 0.8525 (t) cc_final: 0.8324 (p) REVERT: B 491 HIS cc_start: 0.7258 (t70) cc_final: 0.7030 (t-90) REVERT: B 650 GLN cc_start: 0.8476 (OUTLIER) cc_final: 0.8261 (pt0) REVERT: B 728 GLU cc_start: 0.8629 (mm-30) cc_final: 0.8078 (tp30) REVERT: B 774 ASN cc_start: 0.7998 (m-40) cc_final: 0.7564 (m110) REVERT: B 801 LEU cc_start: 0.9538 (mp) cc_final: 0.9292 (mt) REVERT: B 1009 ASN cc_start: 0.8393 (t0) cc_final: 0.7840 (t0) REVERT: B 1333 TYR cc_start: 0.7150 (t80) cc_final: 0.6705 (t80) REVERT: B 1365 GLU cc_start: 0.6731 (tp30) cc_final: 0.6499 (tp30) REVERT: B 1375 MET cc_start: 0.7580 (OUTLIER) cc_final: 0.7073 (mpp) REVERT: B 1384 LYS cc_start: 0.8093 (tppt) cc_final: 0.7871 (tppt) REVERT: B 1452 ILE cc_start: 0.8283 (mp) cc_final: 0.8075 (mm) REVERT: B 1621 ILE cc_start: 0.8122 (mt) cc_final: 0.7900 (tp) REVERT: B 1627 MET cc_start: 0.7806 (ttp) cc_final: 0.7314 (ppp) REVERT: B 1677 TYR cc_start: 0.8408 (t80) cc_final: 0.7982 (t80) REVERT: B 1758 MET cc_start: 0.8388 (ptm) cc_final: 0.8185 (ptm) REVERT: B 1791 GLU cc_start: 0.7962 (mm-30) cc_final: 0.7731 (mm-30) REVERT: B 1817 ASN cc_start: 0.6710 (t0) cc_final: 0.6374 (t0) REVERT: B 1852 THR cc_start: 0.9004 (m) cc_final: 0.8627 (p) REVERT: B 1973 ASN cc_start: 0.9402 (t0) cc_final: 0.9164 (t0) REVERT: B 2047 GLN cc_start: 0.8761 (tt0) cc_final: 0.8514 (tt0) REVERT: B 2094 SER cc_start: 0.9308 (OUTLIER) cc_final: 0.9070 (m) REVERT: B 2191 GLU cc_start: 0.8079 (tp30) cc_final: 0.7595 (tp30) REVERT: B 2192 TRP cc_start: 0.8536 (m-10) cc_final: 0.8328 (m-10) REVERT: B 2210 LEU cc_start: 0.9572 (OUTLIER) cc_final: 0.9314 (mp) REVERT: B 2318 GLU cc_start: 0.8462 (tm-30) cc_final: 0.8017 (tm-30) REVERT: B 2332 GLU cc_start: 0.8109 (tm-30) cc_final: 0.7442 (tm-30) REVERT: C 147 SER cc_start: 0.9110 (m) cc_final: 0.8592 (p) REVERT: C 166 ASN cc_start: 0.8828 (m-40) cc_final: 0.8611 (m110) REVERT: C 263 LEU cc_start: 0.9409 (OUTLIER) cc_final: 0.9144 (mm) REVERT: C 313 LEU cc_start: 0.8546 (tp) cc_final: 0.8171 (pp) REVERT: C 341 MET cc_start: 0.8811 (ppp) cc_final: 0.8487 (ppp) REVERT: C 425 LYS cc_start: 0.9398 (mtpt) cc_final: 0.9196 (mtmm) REVERT: C 518 LEU cc_start: 0.9155 (tp) cc_final: 0.8842 (tp) REVERT: C 572 ASP cc_start: 0.8041 (m-30) cc_final: 0.7779 (t0) REVERT: C 675 TYR cc_start: 0.8207 (t80) cc_final: 0.7942 (t80) REVERT: C 763 GLU cc_start: 0.8616 (tm-30) cc_final: 0.8394 (tm-30) REVERT: C 785 MET cc_start: 0.8987 (mmm) cc_final: 0.8607 (mmt) REVERT: C 826 GLU cc_start: 0.8481 (tp30) cc_final: 0.8221 (tp30) REVERT: C 1044 TYR cc_start: 0.7663 (m-80) cc_final: 0.7170 (m-10) REVERT: C 1097 TYR cc_start: 0.8542 (t80) cc_final: 0.7935 (t80) REVERT: C 1110 PHE cc_start: 0.8413 (m-80) cc_final: 0.8175 (m-10) REVERT: C 1243 ASP cc_start: 0.6976 (t0) cc_final: 0.6728 (t0) REVERT: C 1329 LEU cc_start: 0.9053 (mt) cc_final: 0.8710 (mm) REVERT: C 1354 SER cc_start: 0.9182 (t) cc_final: 0.8981 (p) REVERT: C 1357 LEU cc_start: 0.7174 (OUTLIER) cc_final: 0.6914 (tp) REVERT: C 1403 MET cc_start: 0.6738 (mtp) cc_final: 0.6456 (mtp) REVERT: C 1438 ILE cc_start: 0.9406 (mt) cc_final: 0.9055 (tp) REVERT: C 1465 ASP cc_start: 0.9007 (m-30) cc_final: 0.8301 (t70) REVERT: C 1507 LYS cc_start: 0.8353 (mttt) cc_final: 0.8139 (mtmm) REVERT: C 1613 LEU cc_start: 0.9181 (tp) cc_final: 0.8902 (tt) REVERT: C 1627 MET cc_start: 0.8859 (OUTLIER) cc_final: 0.8408 (tpp) REVERT: C 1642 TYR cc_start: 0.6170 (m-80) cc_final: 0.5938 (m-80) REVERT: C 1645 PHE cc_start: 0.8102 (m-80) cc_final: 0.7069 (m-80) REVERT: C 1657 ASP cc_start: 0.7526 (p0) cc_final: 0.7199 (p0) REVERT: C 1744 PHE cc_start: 0.8464 (m-80) cc_final: 0.7881 (m-80) REVERT: C 1869 ARG cc_start: 0.8426 (tpp80) cc_final: 0.7607 (mtt180) REVERT: C 1956 MET cc_start: 0.8706 (mmm) cc_final: 0.8390 (mmt) REVERT: C 2181 GLN cc_start: 0.8749 (tt0) cc_final: 0.8379 (tp-100) REVERT: C 2183 GLU cc_start: 0.8333 (mm-30) cc_final: 0.7560 (tp30) REVERT: C 2223 GLN cc_start: 0.8583 (tp-100) cc_final: 0.8281 (tp-100) REVERT: C 2232 GLU cc_start: 0.8833 (tm-30) cc_final: 0.8593 (tm-30) REVERT: C 2242 GLN cc_start: 0.8431 (OUTLIER) cc_final: 0.7696 (mp10) REVERT: C 2308 GLU cc_start: 0.7947 (mp0) cc_final: 0.7707 (mp0) REVERT: C 2462 LEU cc_start: 0.8241 (tp) cc_final: 0.7857 (pt) REVERT: D 122 LEU cc_start: 0.9274 (OUTLIER) cc_final: 0.9061 (mm) REVERT: D 148 MET cc_start: 0.9012 (tmm) cc_final: 0.8722 (tmm) REVERT: D 155 MET cc_start: 0.9052 (tmm) cc_final: 0.8437 (tmm) REVERT: D 166 ASN cc_start: 0.8969 (m-40) cc_final: 0.8516 (m110) REVERT: D 167 GLU cc_start: 0.8895 (tm-30) cc_final: 0.8626 (tm-30) REVERT: D 187 GLU cc_start: 0.9262 (OUTLIER) cc_final: 0.8858 (tp30) REVERT: D 209 GLU cc_start: 0.7418 (tp30) cc_final: 0.6906 (tp30) REVERT: D 246 GLU cc_start: 0.8732 (mm-30) cc_final: 0.8450 (mt-10) REVERT: D 299 LYS cc_start: 0.8694 (mmmm) cc_final: 0.8077 (mmmt) REVERT: D 302 ASN cc_start: 0.7982 (m-40) cc_final: 0.7687 (m-40) REVERT: D 374 ASP cc_start: 0.8547 (m-30) cc_final: 0.8082 (t70) REVERT: D 514 GLN cc_start: 0.8095 (tt0) cc_final: 0.7810 (tt0) REVERT: D 552 LYS cc_start: 0.9013 (mtmt) cc_final: 0.8344 (mtpt) REVERT: D 625 LYS cc_start: 0.9425 (mppt) cc_final: 0.9129 (tptt) REVERT: D 725 MET cc_start: 0.8737 (mmm) cc_final: 0.7983 (tpp) REVERT: D 812 ASN cc_start: 0.8861 (m-40) cc_final: 0.8437 (t0) REVERT: D 848 GLN cc_start: 0.8924 (mm-40) cc_final: 0.8635 (mm-40) REVERT: D 1007 ASN cc_start: 0.8023 (m-40) cc_final: 0.7744 (m-40) REVERT: D 1039 TYR cc_start: 0.7982 (OUTLIER) cc_final: 0.7680 (t80) REVERT: D 1063 SER cc_start: 0.9247 (OUTLIER) cc_final: 0.9031 (t) REVERT: D 1324 TRP cc_start: 0.8123 (m100) cc_final: 0.7656 (m100) REVERT: D 1463 LYS cc_start: 0.8908 (mtmt) cc_final: 0.8528 (mtmm) REVERT: D 1466 ASP cc_start: 0.8876 (m-30) cc_final: 0.8199 (m-30) REVERT: D 1750 LEU cc_start: 0.8605 (mm) cc_final: 0.8188 (mp) REVERT: D 1791 GLU cc_start: 0.7698 (mm-30) cc_final: 0.7482 (mp0) REVERT: D 1830 ASP cc_start: 0.7913 (t0) cc_final: 0.7405 (p0) REVERT: D 1842 GLN cc_start: 0.8977 (mt0) cc_final: 0.8270 (mm-40) REVERT: D 1848 TYR cc_start: 0.8543 (m-10) cc_final: 0.8225 (m-10) REVERT: D 1855 ARG cc_start: 0.8737 (mmp80) cc_final: 0.8485 (mmm160) REVERT: D 1858 ASP cc_start: 0.8240 (m-30) cc_final: 0.7937 (m-30) REVERT: D 1961 GLN cc_start: 0.9106 (mt0) cc_final: 0.8515 (mp10) REVERT: D 1974 LEU cc_start: 0.8289 (mt) cc_final: 0.8008 (tp) REVERT: D 1993 LYS cc_start: 0.8158 (mttt) cc_final: 0.7830 (tptp) REVERT: D 2022 MET cc_start: 0.8856 (tpp) cc_final: 0.7887 (tpp) REVERT: D 2105 GLU cc_start: 0.8239 (mm-30) cc_final: 0.7860 (mm-30) REVERT: D 2159 GLU cc_start: 0.7454 (mm-30) cc_final: 0.6833 (mm-30) REVERT: D 2401 ASP cc_start: 0.7969 (m-30) cc_final: 0.7739 (m-30) REVERT: D 2443 ASN cc_start: 0.8397 (m-40) cc_final: 0.8171 (m-40) REVERT: E 144 ASP cc_start: 0.8212 (p0) cc_final: 0.7720 (t70) REVERT: E 155 MET cc_start: 0.8798 (tmm) cc_final: 0.8492 (tmm) REVERT: E 278 MET cc_start: 0.8292 (mmm) cc_final: 0.7674 (tpt) REVERT: E 342 ASP cc_start: 0.8512 (m-30) cc_final: 0.8065 (m-30) REVERT: E 407 GLU cc_start: 0.8720 (tt0) cc_final: 0.8445 (tt0) REVERT: E 427 THR cc_start: 0.9208 (OUTLIER) cc_final: 0.8978 (p) REVERT: E 510 ASN cc_start: 0.8215 (p0) cc_final: 0.7687 (p0) REVERT: E 561 SER cc_start: 0.9481 (m) cc_final: 0.8973 (p) REVERT: E 655 THR cc_start: 0.9233 (p) cc_final: 0.8916 (t) REVERT: E 705 GLU cc_start: 0.8410 (pp20) cc_final: 0.7231 (mt-10) REVERT: E 873 SER cc_start: 0.8968 (m) cc_final: 0.8334 (p) REVERT: E 916 GLU cc_start: 0.8405 (mt-10) cc_final: 0.8158 (mp0) REVERT: E 1055 LYS cc_start: 0.8473 (mmtt) cc_final: 0.8027 (mtpt) REVERT: E 1135 LYS cc_start: 0.8632 (pptt) cc_final: 0.8329 (pptt) REVERT: E 1148 ASP cc_start: 0.7888 (p0) cc_final: 0.7445 (p0) REVERT: E 1264 MET cc_start: 0.7303 (mmm) cc_final: 0.6796 (mmm) REVERT: E 1612 GLN cc_start: 0.9081 (mp10) cc_final: 0.8875 (mp10) REVERT: E 1642 TYR cc_start: 0.7549 (m-80) cc_final: 0.6517 (m-80) REVERT: E 1702 ASP cc_start: 0.8502 (m-30) cc_final: 0.8271 (m-30) REVERT: E 1768 PHE cc_start: 0.8650 (m-80) cc_final: 0.8352 (m-80) REVERT: E 1874 ASP cc_start: 0.8196 (m-30) cc_final: 0.7332 (t70) REVERT: E 1881 MET cc_start: 0.8943 (tmm) cc_final: 0.8455 (tmm) REVERT: E 1965 GLN cc_start: 0.8727 (tp40) cc_final: 0.8259 (tp-100) REVERT: E 2094 SER cc_start: 0.9200 (t) cc_final: 0.8899 (p) REVERT: E 2125 THR cc_start: 0.9071 (t) cc_final: 0.8815 (m) REVERT: E 2181 GLN cc_start: 0.8390 (tp40) cc_final: 0.7960 (tt0) REVERT: E 2200 GLU cc_start: 0.8522 (tm-30) cc_final: 0.8110 (tm-30) REVERT: E 2203 LEU cc_start: 0.9562 (OUTLIER) cc_final: 0.9336 (tt) REVERT: E 2248 GLN cc_start: 0.8346 (tt0) cc_final: 0.7991 (tm-30) REVERT: E 2355 GLN cc_start: 0.8184 (tm-30) cc_final: 0.7659 (tm-30) REVERT: F 7 PHE cc_start: 0.5195 (m-80) cc_final: 0.4145 (t80) REVERT: F 92 GLU cc_start: 0.8596 (pm20) cc_final: 0.8148 (mp0) REVERT: F 215 ASP cc_start: 0.8431 (m-30) cc_final: 0.8057 (m-30) REVERT: F 231 ILE cc_start: 0.9330 (mt) cc_final: 0.9098 (tp) REVERT: F 329 LEU cc_start: 0.9069 (tp) cc_final: 0.8629 (mt) REVERT: F 334 ILE cc_start: 0.9347 (mt) cc_final: 0.9130 (tp) REVERT: F 490 ASN cc_start: 0.8658 (p0) cc_final: 0.8306 (p0) REVERT: F 530 ASP cc_start: 0.8296 (p0) cc_final: 0.7582 (p0) REVERT: F 625 TYR cc_start: 0.7467 (t80) cc_final: 0.7255 (t80) REVERT: F 777 GLU cc_start: 0.7051 (pt0) cc_final: 0.6849 (pt0) REVERT: F 809 TRP cc_start: 0.8812 (m-90) cc_final: 0.7804 (m-10) REVERT: F 879 ASP cc_start: 0.7321 (p0) cc_final: 0.6299 (t0) REVERT: F 914 VAL cc_start: 0.9135 (OUTLIER) cc_final: 0.8884 (m) REVERT: F 1045 GLU cc_start: 0.8939 (tp30) cc_final: 0.8643 (mp0) REVERT: F 1112 LEU cc_start: 0.9091 (mp) cc_final: 0.8701 (pp) REVERT: F 1215 GLU cc_start: 0.8893 (mt-10) cc_final: 0.8354 (mm-30) REVERT: F 1257 GLU cc_start: 0.8441 (OUTLIER) cc_final: 0.7791 (mp0) REVERT: F 1331 TYR cc_start: 0.7073 (m-80) cc_final: 0.6792 (m-80) REVERT: F 1363 MET cc_start: 0.7340 (mmp) cc_final: 0.6209 (mmm) REVERT: F 1487 LEU cc_start: 0.8857 (mt) cc_final: 0.8558 (mt) REVERT: F 1627 GLU cc_start: 0.9382 (mt-10) cc_final: 0.9015 (mm-30) REVERT: F 1696 LEU cc_start: 0.8691 (mp) cc_final: 0.8146 (mp) REVERT: F 1739 LEU cc_start: 0.8897 (tt) cc_final: 0.8689 (tt) REVERT: F 1769 ASP cc_start: 0.9191 (m-30) cc_final: 0.8569 (t0) REVERT: F 1938 THR cc_start: 0.8827 (p) cc_final: 0.8485 (t) REVERT: F 1966 ASN cc_start: 0.8539 (m-40) cc_final: 0.8286 (m-40) REVERT: F 2093 GLU cc_start: 0.8210 (OUTLIER) cc_final: 0.7852 (pt0) REVERT: F 2101 TYR cc_start: 0.9136 (t80) cc_final: 0.8592 (t80) outliers start: 500 outliers final: 351 residues processed: 2505 average time/residue: 0.8915 time to fit residues: 3974.5382 Evaluate side-chains 2359 residues out of total 12188 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 370 poor density : 1989 time to evaluate : 9.460 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 122 LEU Chi-restraints excluded: chain A residue 147 SER Chi-restraints excluded: chain A residue 162 LEU Chi-restraints excluded: chain A residue 227 ILE Chi-restraints excluded: chain A residue 301 SER Chi-restraints excluded: chain A residue 369 SER Chi-restraints excluded: chain A residue 427 THR Chi-restraints excluded: chain A residue 428 VAL Chi-restraints excluded: chain A residue 457 LEU Chi-restraints excluded: chain A residue 473 ASP Chi-restraints excluded: chain A residue 521 THR Chi-restraints excluded: chain A residue 525 ASN Chi-restraints excluded: chain A residue 559 ASP Chi-restraints excluded: chain A residue 582 LEU Chi-restraints excluded: chain A residue 603 ASP Chi-restraints excluded: chain A residue 642 HIS Chi-restraints excluded: chain A residue 672 ASP Chi-restraints excluded: chain A residue 688 LEU Chi-restraints excluded: chain A residue 763 GLU Chi-restraints excluded: chain A residue 802 ILE Chi-restraints excluded: chain A residue 814 LEU Chi-restraints excluded: chain A residue 881 VAL Chi-restraints excluded: chain A residue 892 GLN Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 983 THR Chi-restraints excluded: chain A residue 1034 VAL Chi-restraints excluded: chain A residue 1108 THR Chi-restraints excluded: chain A residue 1161 VAL Chi-restraints excluded: chain A residue 1162 ILE Chi-restraints excluded: chain A residue 1170 LEU Chi-restraints excluded: chain A residue 1193 ASP Chi-restraints excluded: chain A residue 1217 VAL Chi-restraints excluded: chain A residue 1283 SER Chi-restraints excluded: chain A residue 1359 ILE Chi-restraints excluded: chain A residue 1393 VAL Chi-restraints excluded: chain A residue 1397 ASN Chi-restraints excluded: chain A residue 1446 THR Chi-restraints excluded: chain A residue 1465 ASP Chi-restraints excluded: chain A residue 1522 SER Chi-restraints excluded: chain A residue 1526 ASP Chi-restraints excluded: chain A residue 1561 ASP Chi-restraints excluded: chain A residue 1605 LEU Chi-restraints excluded: chain A residue 1646 VAL Chi-restraints excluded: chain A residue 1681 LEU Chi-restraints excluded: chain A residue 1683 ASP Chi-restraints excluded: chain A residue 1732 ILE Chi-restraints excluded: chain A residue 1758 MET Chi-restraints excluded: chain A residue 1775 THR Chi-restraints excluded: chain A residue 1777 MET Chi-restraints excluded: chain A residue 1815 GLN Chi-restraints excluded: chain A residue 1822 LEU Chi-restraints excluded: chain A residue 1857 LEU Chi-restraints excluded: chain A residue 1859 LEU Chi-restraints excluded: chain A residue 1900 THR Chi-restraints excluded: chain A residue 2016 LEU Chi-restraints excluded: chain A residue 2052 LEU Chi-restraints excluded: chain A residue 2073 LYS Chi-restraints excluded: chain A residue 2164 VAL Chi-restraints excluded: chain A residue 2166 GLU Chi-restraints excluded: chain A residue 2173 ASN Chi-restraints excluded: chain A residue 2179 ILE Chi-restraints excluded: chain A residue 2184 THR Chi-restraints excluded: chain A residue 2268 LEU Chi-restraints excluded: chain A residue 2365 SER Chi-restraints excluded: chain A residue 2429 VAL Chi-restraints excluded: chain A residue 2448 LEU Chi-restraints excluded: chain A residue 2477 ILE Chi-restraints excluded: chain A residue 2481 THR Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 207 VAL Chi-restraints excluded: chain B residue 236 LEU Chi-restraints excluded: chain B residue 255 ILE Chi-restraints excluded: chain B residue 378 LEU Chi-restraints excluded: chain B residue 464 VAL Chi-restraints excluded: chain B residue 559 ASP Chi-restraints excluded: chain B residue 619 LEU Chi-restraints excluded: chain B residue 650 GLN Chi-restraints excluded: chain B residue 707 VAL Chi-restraints excluded: chain B residue 712 LEU Chi-restraints excluded: chain B residue 790 THR Chi-restraints excluded: chain B residue 802 ILE Chi-restraints excluded: chain B residue 982 LYS Chi-restraints excluded: chain B residue 1012 VAL Chi-restraints excluded: chain B residue 1014 SER Chi-restraints excluded: chain B residue 1061 LEU Chi-restraints excluded: chain B residue 1069 LEU Chi-restraints excluded: chain B residue 1072 ASP Chi-restraints excluded: chain B residue 1116 THR Chi-restraints excluded: chain B residue 1124 ARG Chi-restraints excluded: chain B residue 1132 ASN Chi-restraints excluded: chain B residue 1149 CYS Chi-restraints excluded: chain B residue 1157 THR Chi-restraints excluded: chain B residue 1158 ILE Chi-restraints excluded: chain B residue 1178 THR Chi-restraints excluded: chain B residue 1229 ASN Chi-restraints excluded: chain B residue 1295 ASP Chi-restraints excluded: chain B residue 1316 VAL Chi-restraints excluded: chain B residue 1326 ASP Chi-restraints excluded: chain B residue 1372 CYS Chi-restraints excluded: chain B residue 1375 MET Chi-restraints excluded: chain B residue 1446 THR Chi-restraints excluded: chain B residue 1454 ASP Chi-restraints excluded: chain B residue 1462 ASN Chi-restraints excluded: chain B residue 1613 LEU Chi-restraints excluded: chain B residue 1696 ASP Chi-restraints excluded: chain B residue 1742 THR Chi-restraints excluded: chain B residue 1854 MET Chi-restraints excluded: chain B residue 1874 ASP Chi-restraints excluded: chain B residue 1887 LEU Chi-restraints excluded: chain B residue 1892 ASP Chi-restraints excluded: chain B residue 1944 LEU Chi-restraints excluded: chain B residue 1963 LEU Chi-restraints excluded: chain B residue 2086 GLU Chi-restraints excluded: chain B residue 2094 SER Chi-restraints excluded: chain B residue 2125 THR Chi-restraints excluded: chain B residue 2210 LEU Chi-restraints excluded: chain B residue 2222 LEU Chi-restraints excluded: chain B residue 2273 CYS Chi-restraints excluded: chain B residue 2314 LEU Chi-restraints excluded: chain B residue 2406 LEU Chi-restraints excluded: chain B residue 2428 ASP Chi-restraints excluded: chain B residue 2433 LEU Chi-restraints excluded: chain B residue 2454 MET Chi-restraints excluded: chain B residue 2503 THR Chi-restraints excluded: chain C residue 158 GLU Chi-restraints excluded: chain C residue 198 THR Chi-restraints excluded: chain C residue 244 SER Chi-restraints excluded: chain C residue 263 LEU Chi-restraints excluded: chain C residue 297 ILE Chi-restraints excluded: chain C residue 315 THR Chi-restraints excluded: chain C residue 336 THR Chi-restraints excluded: chain C residue 378 LEU Chi-restraints excluded: chain C residue 394 ASN Chi-restraints excluded: chain C residue 452 LEU Chi-restraints excluded: chain C residue 473 ASP Chi-restraints excluded: chain C residue 560 VAL Chi-restraints excluded: chain C residue 700 LEU Chi-restraints excluded: chain C residue 722 ASP Chi-restraints excluded: chain C residue 742 SER Chi-restraints excluded: chain C residue 765 VAL Chi-restraints excluded: chain C residue 768 SER Chi-restraints excluded: chain C residue 802 ILE Chi-restraints excluded: chain C residue 859 LEU Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 932 ASN Chi-restraints excluded: chain C residue 1014 SER Chi-restraints excluded: chain C residue 1067 SER Chi-restraints excluded: chain C residue 1072 ASP Chi-restraints excluded: chain C residue 1088 VAL Chi-restraints excluded: chain C residue 1158 ILE Chi-restraints excluded: chain C residue 1164 LYS Chi-restraints excluded: chain C residue 1228 LYS Chi-restraints excluded: chain C residue 1290 SER Chi-restraints excluded: chain C residue 1357 LEU Chi-restraints excluded: chain C residue 1458 THR Chi-restraints excluded: chain C residue 1526 ASP Chi-restraints excluded: chain C residue 1543 ASN Chi-restraints excluded: chain C residue 1553 VAL Chi-restraints excluded: chain C residue 1585 THR Chi-restraints excluded: chain C residue 1627 MET Chi-restraints excluded: chain C residue 1647 ILE Chi-restraints excluded: chain C residue 1683 ASP Chi-restraints excluded: chain C residue 1702 ASP Chi-restraints excluded: chain C residue 1707 VAL Chi-restraints excluded: chain C residue 1710 THR Chi-restraints excluded: chain C residue 1754 SER Chi-restraints excluded: chain C residue 1775 THR Chi-restraints excluded: chain C residue 1788 ASN Chi-restraints excluded: chain C residue 1796 LEU Chi-restraints excluded: chain C residue 1799 VAL Chi-restraints excluded: chain C residue 1818 VAL Chi-restraints excluded: chain C residue 1824 ASP Chi-restraints excluded: chain C residue 1912 ASP Chi-restraints excluded: chain C residue 1995 LEU Chi-restraints excluded: chain C residue 2052 LEU Chi-restraints excluded: chain C residue 2126 THR Chi-restraints excluded: chain C residue 2141 VAL Chi-restraints excluded: chain C residue 2159 GLU Chi-restraints excluded: chain C residue 2234 THR Chi-restraints excluded: chain C residue 2242 GLN Chi-restraints excluded: chain C residue 2246 SER Chi-restraints excluded: chain C residue 2287 ASP Chi-restraints excluded: chain C residue 2309 THR Chi-restraints excluded: chain C residue 2329 LEU Chi-restraints excluded: chain C residue 2360 LEU Chi-restraints excluded: chain C residue 2433 LEU Chi-restraints excluded: chain D residue 101 SER Chi-restraints excluded: chain D residue 120 THR Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 129 LEU Chi-restraints excluded: chain D residue 162 LEU Chi-restraints excluded: chain D residue 164 LEU Chi-restraints excluded: chain D residue 187 GLU Chi-restraints excluded: chain D residue 255 ILE Chi-restraints excluded: chain D residue 310 ASN Chi-restraints excluded: chain D residue 446 LEU Chi-restraints excluded: chain D residue 475 LEU Chi-restraints excluded: chain D residue 518 LEU Chi-restraints excluded: chain D residue 533 ASP Chi-restraints excluded: chain D residue 575 ASP Chi-restraints excluded: chain D residue 664 THR Chi-restraints excluded: chain D residue 682 ASP Chi-restraints excluded: chain D residue 684 ASP Chi-restraints excluded: chain D residue 696 ILE Chi-restraints excluded: chain D residue 734 LEU Chi-restraints excluded: chain D residue 763 GLU Chi-restraints excluded: chain D residue 778 LEU Chi-restraints excluded: chain D residue 802 ILE Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 926 LEU Chi-restraints excluded: chain D residue 940 GLU Chi-restraints excluded: chain D residue 1037 LEU Chi-restraints excluded: chain D residue 1039 TYR Chi-restraints excluded: chain D residue 1063 SER Chi-restraints excluded: chain D residue 1111 ILE Chi-restraints excluded: chain D residue 1142 SER Chi-restraints excluded: chain D residue 1158 ILE Chi-restraints excluded: chain D residue 1169 LEU Chi-restraints excluded: chain D residue 1173 GLU Chi-restraints excluded: chain D residue 1221 ILE Chi-restraints excluded: chain D residue 1275 SER Chi-restraints excluded: chain D residue 1283 SER Chi-restraints excluded: chain D residue 1309 ASP Chi-restraints excluded: chain D residue 1322 TYR Chi-restraints excluded: chain D residue 1341 ASN Chi-restraints excluded: chain D residue 1422 LEU Chi-restraints excluded: chain D residue 1423 LEU Chi-restraints excluded: chain D residue 1428 THR Chi-restraints excluded: chain D residue 1553 VAL Chi-restraints excluded: chain D residue 1561 ASP Chi-restraints excluded: chain D residue 1585 THR Chi-restraints excluded: chain D residue 1614 VAL Chi-restraints excluded: chain D residue 1689 THR Chi-restraints excluded: chain D residue 1707 VAL Chi-restraints excluded: chain D residue 1846 MET Chi-restraints excluded: chain D residue 1876 LEU Chi-restraints excluded: chain D residue 1887 LEU Chi-restraints excluded: chain D residue 1889 LEU Chi-restraints excluded: chain D residue 1952 ILE Chi-restraints excluded: chain D residue 1976 ILE Chi-restraints excluded: chain D residue 2023 LEU Chi-restraints excluded: chain D residue 2050 GLU Chi-restraints excluded: chain D residue 2126 THR Chi-restraints excluded: chain D residue 2174 THR Chi-restraints excluded: chain D residue 2180 SER Chi-restraints excluded: chain D residue 2207 ASP Chi-restraints excluded: chain D residue 2213 LEU Chi-restraints excluded: chain D residue 2288 SER Chi-restraints excluded: chain D residue 2305 LEU Chi-restraints excluded: chain D residue 2331 VAL Chi-restraints excluded: chain D residue 2337 LEU Chi-restraints excluded: chain D residue 2452 HIS Chi-restraints excluded: chain E residue 147 SER Chi-restraints excluded: chain E residue 190 SER Chi-restraints excluded: chain E residue 221 LEU Chi-restraints excluded: chain E residue 247 LEU Chi-restraints excluded: chain E residue 288 LEU Chi-restraints excluded: chain E residue 295 GLN Chi-restraints excluded: chain E residue 414 LEU Chi-restraints excluded: chain E residue 427 THR Chi-restraints excluded: chain E residue 491 HIS Chi-restraints excluded: chain E residue 521 THR Chi-restraints excluded: chain E residue 537 ASP Chi-restraints excluded: chain E residue 593 LEU Chi-restraints excluded: chain E residue 616 LYS Chi-restraints excluded: chain E residue 664 THR Chi-restraints excluded: chain E residue 671 LEU Chi-restraints excluded: chain E residue 742 SER Chi-restraints excluded: chain E residue 753 VAL Chi-restraints excluded: chain E residue 763 GLU Chi-restraints excluded: chain E residue 802 ILE Chi-restraints excluded: chain E residue 847 LEU Chi-restraints excluded: chain E residue 905 SER Chi-restraints excluded: chain E residue 921 VAL Chi-restraints excluded: chain E residue 923 THR Chi-restraints excluded: chain E residue 934 LEU Chi-restraints excluded: chain E residue 1037 LEU Chi-restraints excluded: chain E residue 1065 SER Chi-restraints excluded: chain E residue 1080 SER Chi-restraints excluded: chain E residue 1083 THR Chi-restraints excluded: chain E residue 1088 VAL Chi-restraints excluded: chain E residue 1120 GLU Chi-restraints excluded: chain E residue 1126 VAL Chi-restraints excluded: chain E residue 1178 THR Chi-restraints excluded: chain E residue 1247 VAL Chi-restraints excluded: chain E residue 1248 MET Chi-restraints excluded: chain E residue 1288 ASP Chi-restraints excluded: chain E residue 1309 ASP Chi-restraints excluded: chain E residue 1348 ASP Chi-restraints excluded: chain E residue 1360 ILE Chi-restraints excluded: chain E residue 1423 LEU Chi-restraints excluded: chain E residue 1446 THR Chi-restraints excluded: chain E residue 1465 ASP Chi-restraints excluded: chain E residue 1551 ILE Chi-restraints excluded: chain E residue 1575 THR Chi-restraints excluded: chain E residue 1579 SER Chi-restraints excluded: chain E residue 1618 THR Chi-restraints excluded: chain E residue 1621 ILE Chi-restraints excluded: chain E residue 1636 GLN Chi-restraints excluded: chain E residue 1660 TRP Chi-restraints excluded: chain E residue 1662 LYS Chi-restraints excluded: chain E residue 1673 SER Chi-restraints excluded: chain E residue 1685 ASN Chi-restraints excluded: chain E residue 1739 SER Chi-restraints excluded: chain E residue 1751 ASN Chi-restraints excluded: chain E residue 1856 THR Chi-restraints excluded: chain E residue 1877 ASN Chi-restraints excluded: chain E residue 1889 LEU Chi-restraints excluded: chain E residue 1912 ASP Chi-restraints excluded: chain E residue 1954 GLU Chi-restraints excluded: chain E residue 1995 LEU Chi-restraints excluded: chain E residue 2015 SER Chi-restraints excluded: chain E residue 2056 LEU Chi-restraints excluded: chain E residue 2168 SER Chi-restraints excluded: chain E residue 2180 SER Chi-restraints excluded: chain E residue 2203 LEU Chi-restraints excluded: chain E residue 2205 GLN Chi-restraints excluded: chain E residue 2237 GLN Chi-restraints excluded: chain E residue 2340 VAL Chi-restraints excluded: chain E residue 2359 LYS Chi-restraints excluded: chain E residue 2419 LEU Chi-restraints excluded: chain E residue 2445 CYS Chi-restraints excluded: chain F residue 40 SER Chi-restraints excluded: chain F residue 57 LEU Chi-restraints excluded: chain F residue 105 VAL Chi-restraints excluded: chain F residue 210 THR Chi-restraints excluded: chain F residue 273 THR Chi-restraints excluded: chain F residue 279 THR Chi-restraints excluded: chain F residue 308 VAL Chi-restraints excluded: chain F residue 309 LEU Chi-restraints excluded: chain F residue 348 PHE Chi-restraints excluded: chain F residue 385 ASP Chi-restraints excluded: chain F residue 387 LEU Chi-restraints excluded: chain F residue 438 MET Chi-restraints excluded: chain F residue 471 LEU Chi-restraints excluded: chain F residue 517 ILE Chi-restraints excluded: chain F residue 543 ASP Chi-restraints excluded: chain F residue 615 LEU Chi-restraints excluded: chain F residue 616 ASP Chi-restraints excluded: chain F residue 672 VAL Chi-restraints excluded: chain F residue 681 HIS Chi-restraints excluded: chain F residue 693 ASN Chi-restraints excluded: chain F residue 700 ASN Chi-restraints excluded: chain F residue 751 THR Chi-restraints excluded: chain F residue 877 LEU Chi-restraints excluded: chain F residue 885 VAL Chi-restraints excluded: chain F residue 905 ARG Chi-restraints excluded: chain F residue 908 VAL Chi-restraints excluded: chain F residue 913 VAL Chi-restraints excluded: chain F residue 914 VAL Chi-restraints excluded: chain F residue 946 LYS Chi-restraints excluded: chain F residue 1028 LEU Chi-restraints excluded: chain F residue 1097 LEU Chi-restraints excluded: chain F residue 1143 GLN Chi-restraints excluded: chain F residue 1149 THR Chi-restraints excluded: chain F residue 1253 VAL Chi-restraints excluded: chain F residue 1257 GLU Chi-restraints excluded: chain F residue 1430 VAL Chi-restraints excluded: chain F residue 1451 LEU Chi-restraints excluded: chain F residue 1493 THR Chi-restraints excluded: chain F residue 1568 THR Chi-restraints excluded: chain F residue 1629 LEU Chi-restraints excluded: chain F residue 1772 THR Chi-restraints excluded: chain F residue 2044 ASP Chi-restraints excluded: chain F residue 2045 ILE Chi-restraints excluded: chain F residue 2057 LEU Chi-restraints excluded: chain F residue 2085 LEU Chi-restraints excluded: chain F residue 2093 GLU Chi-restraints excluded: chain F residue 2140 LEU Chi-restraints excluded: chain F residue 2153 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1419 random chunks: chunk 461 optimal weight: 3.9990 chunk 1235 optimal weight: 1.9990 chunk 271 optimal weight: 7.9990 chunk 805 optimal weight: 0.9980 chunk 338 optimal weight: 3.9990 chunk 1372 optimal weight: 9.9990 chunk 1139 optimal weight: 5.9990 chunk 635 optimal weight: 3.9990 chunk 114 optimal weight: 0.8980 chunk 454 optimal weight: 5.9990 chunk 720 optimal weight: 4.9990 overall best weight: 2.3786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 398 ASN ** A 465 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 511 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 669 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 858 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 892 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1105 GLN ** A1447 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1547 ASN A1667 HIS A1671 ASN A1785 HIS A2021 HIS ** A2205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 222 ASN B 306 GLN ** B 505 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 701 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 767 HIS ** B 932 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1462 ASN ** B1469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1588 HIS B2230 GLN ** B2233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 994 GLN ** C 998 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1533 ASN ** C1667 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1888 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1958 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2032 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2452 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 222 ASN ** D 709 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 886 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1888 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 222 ASN E 505 GLN ** E 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 669 ASN E1003 ASN E1043 ASN ** E1062 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1304 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1419 GLN E1449 ASN ** E1509 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1667 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1752 ASN ** F 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 786 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 862 ASN ** F 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 980 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 989 GLN F1125 HIS ** F1322 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F1680 GLN ** F1912 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8258 moved from start: 0.5386 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.077 115408 Z= 0.333 Angle : 0.653 13.522 156854 Z= 0.335 Chirality : 0.043 0.284 17324 Planarity : 0.005 0.137 20447 Dihedral : 4.601 37.381 15540 Min Nonbonded Distance : 2.011 Molprobity Statistics. All-atom Clashscore : 15.95 Ramachandran Plot: Outliers : 0.11 % Allowed : 2.94 % Favored : 96.95 % Rotamer: Outliers : 4.46 % Allowed : 16.48 % Favored : 79.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.72 % 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: 0.94 (0.07), residues: 14197 helix: 1.54 (0.07), residues: 5694 sheet: 0.61 (0.10), residues: 2616 loop : -0.20 (0.08), residues: 5887 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP B1598 HIS 0.019 0.001 HIS A1888 PHE 0.036 0.002 PHE D1853 TYR 0.031 0.002 TYR D1024 ARG 0.028 0.001 ARG A 462 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28394 Ramachandran restraints generated. 14197 Oldfield, 0 Emsley, 14197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28394 Ramachandran restraints generated. 14197 Oldfield, 0 Emsley, 14197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2649 residues out of total 12188 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 543 poor density : 2106 time to evaluate : 9.343 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 137 TYR cc_start: 0.8384 (t80) cc_final: 0.7976 (t80) REVERT: A 243 ILE cc_start: 0.8748 (mt) cc_final: 0.8521 (mt) REVERT: A 340 GLN cc_start: 0.8296 (mt0) cc_final: 0.7842 (mm-40) REVERT: A 341 MET cc_start: 0.8519 (ptp) cc_final: 0.8105 (pmm) REVERT: A 382 GLU cc_start: 0.8902 (mt-10) cc_final: 0.8644 (mp0) REVERT: A 389 ILE cc_start: 0.8921 (mm) cc_final: 0.8632 (mm) REVERT: A 524 LEU cc_start: 0.8463 (mt) cc_final: 0.8057 (mt) REVERT: A 592 LYS cc_start: 0.9151 (tptp) cc_final: 0.8618 (tptp) REVERT: A 654 MET cc_start: 0.8778 (tpp) cc_final: 0.8559 (tpp) REVERT: A 672 ASP cc_start: 0.7924 (OUTLIER) cc_final: 0.7202 (t0) REVERT: A 806 ARG cc_start: 0.9006 (ttm-80) cc_final: 0.8509 (ttp80) REVERT: A 937 PHE cc_start: 0.8870 (t80) cc_final: 0.8574 (t80) REVERT: A 940 GLU cc_start: 0.8504 (mt-10) cc_final: 0.8063 (pt0) REVERT: A 968 TYR cc_start: 0.8213 (t80) cc_final: 0.7944 (t80) REVERT: A 972 LEU cc_start: 0.9164 (mt) cc_final: 0.8755 (mp) REVERT: A 976 GLN cc_start: 0.8359 (mt0) cc_final: 0.8020 (mt0) REVERT: A 1039 TYR cc_start: 0.8596 (m-80) cc_final: 0.8382 (m-10) REVERT: A 1056 MET cc_start: 0.8159 (mtm) cc_final: 0.7396 (mtm) REVERT: A 1127 ASP cc_start: 0.8761 (t0) cc_final: 0.8307 (t0) REVERT: A 1144 TRP cc_start: 0.8602 (m100) cc_final: 0.8359 (m100) REVERT: A 1149 CYS cc_start: 0.7985 (m) cc_final: 0.7452 (p) REVERT: A 1264 MET cc_start: 0.8785 (mmp) cc_final: 0.8543 (mmp) REVERT: A 1294 PHE cc_start: 0.8487 (m-10) cc_final: 0.7941 (m-80) REVERT: A 1435 GLU cc_start: 0.8531 (tt0) cc_final: 0.8157 (tm-30) REVERT: A 1507 LYS cc_start: 0.7589 (mttp) cc_final: 0.7189 (mttp) REVERT: A 1680 GLN cc_start: 0.8188 (mm-40) cc_final: 0.7878 (mp10) REVERT: A 1681 LEU cc_start: 0.9031 (OUTLIER) cc_final: 0.8630 (tp) REVERT: A 1842 GLN cc_start: 0.7910 (mt0) cc_final: 0.7509 (mm-40) REVERT: A 1884 MET cc_start: 0.9034 (mmt) cc_final: 0.8795 (mmm) REVERT: A 1887 LEU cc_start: 0.9365 (OUTLIER) cc_final: 0.9114 (mm) REVERT: A 1954 GLU cc_start: 0.7824 (tp30) cc_final: 0.7507 (tp30) REVERT: A 1973 ASN cc_start: 0.8555 (t0) cc_final: 0.8209 (t0) REVERT: A 1993 LYS cc_start: 0.7974 (mttt) cc_final: 0.7692 (tttt) REVERT: A 2165 MET cc_start: 0.8353 (mtm) cc_final: 0.7836 (mmm) REVERT: A 2172 MET cc_start: 0.8361 (mtp) cc_final: 0.8060 (mtp) REVERT: A 2179 ILE cc_start: 0.9411 (OUTLIER) cc_final: 0.9130 (mm) REVERT: A 2185 TYR cc_start: 0.8474 (m-80) cc_final: 0.8226 (m-80) REVERT: A 2280 TYR cc_start: 0.9339 (t80) cc_final: 0.9042 (t80) REVERT: B 155 MET cc_start: 0.8456 (ttm) cc_final: 0.8230 (ttt) REVERT: B 159 LEU cc_start: 0.9428 (pt) cc_final: 0.9216 (pp) REVERT: B 230 LEU cc_start: 0.9243 (mt) cc_final: 0.8882 (mp) REVERT: B 327 VAL cc_start: 0.8633 (t) cc_final: 0.8423 (p) REVERT: B 491 HIS cc_start: 0.7648 (t70) cc_final: 0.7384 (t-90) REVERT: B 728 GLU cc_start: 0.8610 (mm-30) cc_final: 0.8086 (tp30) REVERT: B 769 THR cc_start: 0.8780 (OUTLIER) cc_final: 0.8490 (p) REVERT: B 1009 ASN cc_start: 0.8427 (t0) cc_final: 0.7858 (t0) REVERT: B 1205 TYR cc_start: 0.7711 (m-80) cc_final: 0.7502 (m-80) REVERT: B 1236 CYS cc_start: 0.8124 (t) cc_final: 0.7773 (p) REVERT: B 1331 MET cc_start: 0.8745 (mtp) cc_final: 0.8437 (mmt) REVERT: B 1333 TYR cc_start: 0.7358 (t80) cc_final: 0.6737 (t80) REVERT: B 1375 MET cc_start: 0.7473 (OUTLIER) cc_final: 0.7030 (mpp) REVERT: B 1384 LYS cc_start: 0.8065 (tppt) cc_final: 0.7829 (tppt) REVERT: B 1417 LEU cc_start: 0.7516 (mt) cc_final: 0.7303 (mp) REVERT: B 1465 ASP cc_start: 0.9311 (t0) cc_final: 0.8744 (p0) REVERT: B 1621 ILE cc_start: 0.8172 (mt) cc_final: 0.7955 (tp) REVERT: B 1627 MET cc_start: 0.7718 (ttp) cc_final: 0.7433 (ppp) REVERT: B 1677 TYR cc_start: 0.8341 (t80) cc_final: 0.7970 (t80) REVERT: B 1817 ASN cc_start: 0.6838 (t0) cc_final: 0.6182 (t0) REVERT: B 1961 GLN cc_start: 0.8950 (pm20) cc_final: 0.8617 (pm20) REVERT: B 1993 LYS cc_start: 0.8813 (tptp) cc_final: 0.8313 (mtmt) REVERT: B 2072 ASP cc_start: 0.8440 (t70) cc_final: 0.8237 (t0) REVERT: B 2164 VAL cc_start: 0.9329 (t) cc_final: 0.9122 (m) REVERT: B 2183 GLU cc_start: 0.8713 (mm-30) cc_final: 0.8098 (mm-30) REVERT: B 2191 GLU cc_start: 0.8045 (tp30) cc_final: 0.7597 (tp30) REVERT: B 2192 TRP cc_start: 0.8624 (m-10) cc_final: 0.8325 (m-10) REVERT: B 2210 LEU cc_start: 0.9589 (OUTLIER) cc_final: 0.9334 (mp) REVERT: B 2318 GLU cc_start: 0.8558 (tm-30) cc_final: 0.8017 (tm-30) REVERT: B 2319 ASP cc_start: 0.8180 (t70) cc_final: 0.7842 (t0) REVERT: B 2332 GLU cc_start: 0.7985 (tm-30) cc_final: 0.7417 (tm-30) REVERT: C 75 GLN cc_start: 0.7275 (tm-30) cc_final: 0.6816 (pt0) REVERT: C 139 ASP cc_start: 0.7524 (m-30) cc_final: 0.6914 (m-30) REVERT: C 147 SER cc_start: 0.9111 (m) cc_final: 0.8637 (p) REVERT: C 166 ASN cc_start: 0.8918 (m-40) cc_final: 0.8697 (m-40) REVERT: C 220 GLN cc_start: 0.8023 (mm-40) cc_final: 0.7806 (mm-40) REVERT: C 263 LEU cc_start: 0.9417 (OUTLIER) cc_final: 0.9157 (mm) REVERT: C 313 LEU cc_start: 0.8664 (tp) cc_final: 0.8335 (pp) REVERT: C 341 MET cc_start: 0.8841 (ppp) cc_final: 0.8432 (ppp) REVERT: C 485 MET cc_start: 0.9114 (mtp) cc_final: 0.8811 (mtp) REVERT: C 518 LEU cc_start: 0.9201 (tp) cc_final: 0.8899 (tp) REVERT: C 572 ASP cc_start: 0.8130 (m-30) cc_final: 0.7851 (t0) REVERT: C 603 ASP cc_start: 0.8752 (OUTLIER) cc_final: 0.8159 (p0) REVERT: C 675 TYR cc_start: 0.8172 (t80) cc_final: 0.7921 (t80) REVERT: C 1044 TYR cc_start: 0.7844 (m-80) cc_final: 0.7310 (m-80) REVERT: C 1057 MET cc_start: 0.8815 (tpt) cc_final: 0.8390 (tpt) REVERT: C 1079 MET cc_start: 0.7779 (mmm) cc_final: 0.7464 (mmp) REVERT: C 1090 ASN cc_start: 0.6813 (m-40) cc_final: 0.6178 (m-40) REVERT: C 1097 TYR cc_start: 0.8661 (t80) cc_final: 0.8036 (t80) REVERT: C 1438 ILE cc_start: 0.9483 (mt) cc_final: 0.9183 (tp) REVERT: C 1465 ASP cc_start: 0.9008 (m-30) cc_final: 0.8326 (t70) REVERT: C 1507 LYS cc_start: 0.8300 (mttt) cc_final: 0.8033 (mtmm) REVERT: C 1613 LEU cc_start: 0.9169 (tp) cc_final: 0.8892 (tt) REVERT: C 1627 MET cc_start: 0.8873 (tpp) cc_final: 0.8368 (tpp) REVERT: C 1642 TYR cc_start: 0.6178 (m-80) cc_final: 0.5968 (m-80) REVERT: C 1645 PHE cc_start: 0.8214 (m-80) cc_final: 0.7061 (m-80) REVERT: C 1744 PHE cc_start: 0.8275 (m-80) cc_final: 0.7680 (m-80) REVERT: C 1770 GLU cc_start: 0.8705 (OUTLIER) cc_final: 0.8462 (mm-30) REVERT: C 1869 ARG cc_start: 0.8539 (tpp80) cc_final: 0.7630 (mtt180) REVERT: C 1956 MET cc_start: 0.8766 (mmm) cc_final: 0.8455 (mmt) REVERT: C 2181 GLN cc_start: 0.8852 (tt0) cc_final: 0.8444 (tp-100) REVERT: C 2183 GLU cc_start: 0.8355 (mm-30) cc_final: 0.7544 (tp30) REVERT: C 2232 GLU cc_start: 0.8916 (tm-30) cc_final: 0.8546 (tm-30) REVERT: C 2242 GLN cc_start: 0.8549 (OUTLIER) cc_final: 0.7942 (mp10) REVERT: C 2462 LEU cc_start: 0.8377 (tp) cc_final: 0.7966 (pt) REVERT: D 122 LEU cc_start: 0.9351 (OUTLIER) cc_final: 0.9114 (mm) REVERT: D 148 MET cc_start: 0.8942 (tmm) cc_final: 0.8594 (tmm) REVERT: D 155 MET cc_start: 0.9035 (tmm) cc_final: 0.8361 (tmm) REVERT: D 166 ASN cc_start: 0.8939 (m-40) cc_final: 0.8432 (m110) REVERT: D 167 GLU cc_start: 0.8866 (tm-30) cc_final: 0.8521 (tm-30) REVERT: D 187 GLU cc_start: 0.9181 (OUTLIER) cc_final: 0.8793 (tp30) REVERT: D 246 GLU cc_start: 0.8677 (mm-30) cc_final: 0.8313 (mt-10) REVERT: D 282 LEU cc_start: 0.9308 (mt) cc_final: 0.8981 (tp) REVERT: D 299 LYS cc_start: 0.8754 (mmmm) cc_final: 0.8285 (mmmt) REVERT: D 302 ASN cc_start: 0.8193 (m-40) cc_final: 0.7990 (m-40) REVERT: D 344 GLU cc_start: 0.8518 (mt-10) cc_final: 0.8236 (mp0) REVERT: D 360 LYS cc_start: 0.8322 (mttm) cc_final: 0.7514 (mttp) REVERT: D 374 ASP cc_start: 0.8609 (m-30) cc_final: 0.8105 (t70) REVERT: D 552 LYS cc_start: 0.9027 (mtmt) cc_final: 0.8404 (mtpt) REVERT: D 625 LYS cc_start: 0.9373 (mppt) cc_final: 0.9113 (tptt) REVERT: D 725 MET cc_start: 0.8629 (mmm) cc_final: 0.8408 (tpp) REVERT: D 812 ASN cc_start: 0.8879 (m-40) cc_final: 0.8519 (t0) REVERT: D 848 GLN cc_start: 0.9022 (mm-40) cc_final: 0.8734 (mm-40) REVERT: D 1002 GLU cc_start: 0.8133 (tm-30) cc_final: 0.7764 (mp0) REVERT: D 1007 ASN cc_start: 0.8126 (m-40) cc_final: 0.7818 (m-40) REVERT: D 1039 TYR cc_start: 0.8089 (OUTLIER) cc_final: 0.7726 (t80) REVERT: D 1055 LYS cc_start: 0.8903 (mmtp) cc_final: 0.8557 (mtpp) REVERT: D 1148 ASP cc_start: 0.7574 (t0) cc_final: 0.7291 (t0) REVERT: D 1177 ILE cc_start: 0.9233 (OUTLIER) cc_final: 0.8969 (pt) REVERT: D 1466 ASP cc_start: 0.8842 (m-30) cc_final: 0.8270 (m-30) REVERT: D 1750 LEU cc_start: 0.8628 (mm) cc_final: 0.8164 (mp) REVERT: D 1788 ASN cc_start: 0.8571 (t0) cc_final: 0.8338 (t0) REVERT: D 1828 ASN cc_start: 0.8411 (t0) cc_final: 0.8009 (m110) REVERT: D 1830 ASP cc_start: 0.8068 (t0) cc_final: 0.7214 (p0) REVERT: D 1842 GLN cc_start: 0.8963 (mt0) cc_final: 0.8188 (mm-40) REVERT: D 1848 TYR cc_start: 0.8586 (m-80) cc_final: 0.7956 (m-10) REVERT: D 1855 ARG cc_start: 0.8773 (mmp80) cc_final: 0.8325 (mmm160) REVERT: D 1858 ASP cc_start: 0.8280 (m-30) cc_final: 0.7900 (m-30) REVERT: D 1957 MET cc_start: 0.8446 (mmm) cc_final: 0.8039 (mmp) REVERT: D 1961 GLN cc_start: 0.9091 (mt0) cc_final: 0.8257 (tm-30) REVERT: D 1974 LEU cc_start: 0.8355 (mt) cc_final: 0.7898 (tp) REVERT: D 1993 LYS cc_start: 0.8320 (mttt) cc_final: 0.7978 (tptp) REVERT: D 2022 MET cc_start: 0.9009 (tpp) cc_final: 0.7866 (tpp) REVERT: D 2059 GLN cc_start: 0.8589 (mt0) cc_final: 0.8035 (mt0) REVERT: D 2086 GLU cc_start: 0.7871 (OUTLIER) cc_final: 0.7438 (mt-10) REVERT: D 2104 ASP cc_start: 0.8310 (m-30) cc_final: 0.7770 (p0) REVERT: D 2445 CYS cc_start: 0.8485 (m) cc_final: 0.7942 (t) REVERT: D 2463 ASP cc_start: 0.7257 (p0) cc_final: 0.7005 (p0) REVERT: E 144 ASP cc_start: 0.8255 (p0) cc_final: 0.7743 (t70) REVERT: E 150 LEU cc_start: 0.8461 (OUTLIER) cc_final: 0.7982 (mp) REVERT: E 155 MET cc_start: 0.8927 (tmm) cc_final: 0.8341 (tmm) REVERT: E 407 GLU cc_start: 0.8767 (tt0) cc_final: 0.8488 (tt0) REVERT: E 421 TYR cc_start: 0.8051 (t80) cc_final: 0.7816 (t80) REVERT: E 427 THR cc_start: 0.9229 (OUTLIER) cc_final: 0.9024 (p) REVERT: E 446 LEU cc_start: 0.8827 (tp) cc_final: 0.8373 (tp) REVERT: E 490 ILE cc_start: 0.8821 (OUTLIER) cc_final: 0.8497 (tp) REVERT: E 510 ASN cc_start: 0.8195 (p0) cc_final: 0.7639 (p0) REVERT: E 561 SER cc_start: 0.9520 (m) cc_final: 0.9109 (p) REVERT: E 655 THR cc_start: 0.9262 (p) cc_final: 0.8973 (t) REVERT: E 705 GLU cc_start: 0.8441 (pp20) cc_final: 0.7338 (mt-10) REVERT: E 725 MET cc_start: 0.8630 (tpp) cc_final: 0.8367 (mtt) REVERT: E 873 SER cc_start: 0.8920 (m) cc_final: 0.8248 (p) REVERT: E 916 GLU cc_start: 0.8383 (mt-10) cc_final: 0.8117 (mp0) REVERT: E 1055 LYS cc_start: 0.8442 (mmtt) cc_final: 0.7990 (mtmt) REVERT: E 1135 LYS cc_start: 0.8702 (pptt) cc_final: 0.8447 (pptt) REVERT: E 1148 ASP cc_start: 0.7897 (p0) cc_final: 0.7427 (p0) REVERT: E 1272 ASP cc_start: 0.8198 (p0) cc_final: 0.7965 (p0) REVERT: E 1544 PHE cc_start: 0.8326 (m-80) cc_final: 0.7952 (m-80) REVERT: E 1642 TYR cc_start: 0.7584 (m-80) cc_final: 0.6537 (m-80) REVERT: E 1768 PHE cc_start: 0.8549 (m-80) cc_final: 0.8327 (m-80) REVERT: E 1786 GLU cc_start: 0.7901 (mm-30) cc_final: 0.7170 (mm-30) REVERT: E 1874 ASP cc_start: 0.8220 (m-30) cc_final: 0.7364 (t70) REVERT: E 1881 MET cc_start: 0.8986 (tmm) cc_final: 0.8459 (tmm) REVERT: E 1965 GLN cc_start: 0.8792 (tp40) cc_final: 0.8414 (tp-100) REVERT: E 1974 LEU cc_start: 0.8571 (mp) cc_final: 0.8021 (mt) REVERT: E 2125 THR cc_start: 0.9051 (t) cc_final: 0.8797 (m) REVERT: E 2167 PHE cc_start: 0.8283 (t80) cc_final: 0.8019 (t80) REVERT: E 2181 GLN cc_start: 0.8389 (tp40) cc_final: 0.8038 (tt0) REVERT: E 2200 GLU cc_start: 0.8599 (tm-30) cc_final: 0.8236 (tm-30) REVERT: E 2203 LEU cc_start: 0.9581 (OUTLIER) cc_final: 0.9361 (tt) REVERT: E 2248 GLN cc_start: 0.8365 (tt0) cc_final: 0.8030 (tm-30) REVERT: E 2355 GLN cc_start: 0.8267 (tm-30) cc_final: 0.7942 (tm-30) REVERT: F 7 PHE cc_start: 0.5132 (m-80) cc_final: 0.3980 (t80) REVERT: F 92 GLU cc_start: 0.8645 (pm20) cc_final: 0.8203 (mp0) REVERT: F 215 ASP cc_start: 0.8424 (m-30) cc_final: 0.8031 (m-30) REVERT: F 231 ILE cc_start: 0.9408 (mt) cc_final: 0.9160 (tt) REVERT: F 329 LEU cc_start: 0.9033 (tp) cc_final: 0.8602 (mt) REVERT: F 334 ILE cc_start: 0.9383 (mt) cc_final: 0.9158 (tp) REVERT: F 471 LEU cc_start: 0.7773 (OUTLIER) cc_final: 0.7400 (mm) REVERT: F 490 ASN cc_start: 0.8729 (p0) cc_final: 0.8395 (p0) REVERT: F 530 ASP cc_start: 0.8388 (p0) cc_final: 0.7696 (p0) REVERT: F 625 TYR cc_start: 0.7625 (t80) cc_final: 0.7234 (t80) REVERT: F 914 VAL cc_start: 0.9188 (OUTLIER) cc_final: 0.8945 (m) REVERT: F 1215 GLU cc_start: 0.8990 (mt-10) cc_final: 0.8434 (mm-30) REVERT: F 1257 GLU cc_start: 0.8473 (OUTLIER) cc_final: 0.7764 (mp0) REVERT: F 1331 TYR cc_start: 0.7130 (m-80) cc_final: 0.6922 (m-80) REVERT: F 1363 MET cc_start: 0.7464 (mmp) cc_final: 0.6230 (mmm) REVERT: F 1400 ARG cc_start: 0.7951 (mtt180) cc_final: 0.7590 (mtt-85) REVERT: F 1487 LEU cc_start: 0.8878 (mt) cc_final: 0.8644 (mt) REVERT: F 1627 GLU cc_start: 0.9400 (mt-10) cc_final: 0.9052 (mm-30) REVERT: F 1696 LEU cc_start: 0.8826 (mp) cc_final: 0.8405 (tp) REVERT: F 1704 LEU cc_start: 0.9117 (mp) cc_final: 0.8890 (mp) REVERT: F 1769 ASP cc_start: 0.9174 (m-30) cc_final: 0.8519 (t0) REVERT: F 1938 THR cc_start: 0.8841 (p) cc_final: 0.8485 (t) REVERT: F 1966 ASN cc_start: 0.8577 (m-40) cc_final: 0.8325 (m-40) REVERT: F 2039 SER cc_start: 0.8029 (t) cc_final: 0.7672 (p) outliers start: 543 outliers final: 396 residues processed: 2467 average time/residue: 0.9604 time to fit residues: 4219.2131 Evaluate side-chains 2362 residues out of total 12188 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 419 poor density : 1943 time to evaluate : 9.396 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 109 VAL Chi-restraints excluded: chain A residue 147 SER Chi-restraints excluded: chain A residue 150 LEU Chi-restraints excluded: chain A residue 161 THR Chi-restraints excluded: chain A residue 162 LEU Chi-restraints excluded: chain A residue 210 VAL Chi-restraints excluded: chain A residue 227 ILE Chi-restraints excluded: chain A residue 301 SER Chi-restraints excluded: chain A residue 369 SER Chi-restraints excluded: chain A residue 398 ASN Chi-restraints excluded: chain A residue 410 LEU Chi-restraints excluded: chain A residue 427 THR Chi-restraints excluded: chain A residue 428 VAL Chi-restraints excluded: chain A residue 457 LEU Chi-restraints excluded: chain A residue 473 ASP Chi-restraints excluded: chain A residue 521 THR Chi-restraints excluded: chain A residue 525 ASN Chi-restraints excluded: chain A residue 559 ASP Chi-restraints excluded: chain A residue 565 LEU Chi-restraints excluded: chain A residue 579 LYS Chi-restraints excluded: chain A residue 603 ASP Chi-restraints excluded: chain A residue 672 ASP Chi-restraints excluded: chain A residue 688 LEU Chi-restraints excluded: chain A residue 722 ASP Chi-restraints excluded: chain A residue 802 ILE Chi-restraints excluded: chain A residue 814 LEU Chi-restraints excluded: chain A residue 881 VAL Chi-restraints excluded: chain A residue 892 GLN Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 983 THR Chi-restraints excluded: chain A residue 995 LEU Chi-restraints excluded: chain A residue 1034 VAL Chi-restraints excluded: chain A residue 1074 VAL Chi-restraints excluded: chain A residue 1108 THR Chi-restraints excluded: chain A residue 1161 VAL Chi-restraints excluded: chain A residue 1162 ILE Chi-restraints excluded: chain A residue 1170 LEU Chi-restraints excluded: chain A residue 1193 ASP Chi-restraints excluded: chain A residue 1217 VAL Chi-restraints excluded: chain A residue 1245 LEU Chi-restraints excluded: chain A residue 1247 VAL Chi-restraints excluded: chain A residue 1283 SER Chi-restraints excluded: chain A residue 1312 ILE Chi-restraints excluded: chain A residue 1359 ILE Chi-restraints excluded: chain A residue 1393 VAL Chi-restraints excluded: chain A residue 1397 ASN Chi-restraints excluded: chain A residue 1446 THR Chi-restraints excluded: chain A residue 1465 ASP Chi-restraints excluded: chain A residue 1522 SER Chi-restraints excluded: chain A residue 1526 ASP Chi-restraints excluded: chain A residue 1561 ASP Chi-restraints excluded: chain A residue 1605 LEU Chi-restraints excluded: chain A residue 1646 VAL Chi-restraints excluded: chain A residue 1681 LEU Chi-restraints excluded: chain A residue 1683 ASP Chi-restraints excluded: chain A residue 1690 LEU Chi-restraints excluded: chain A residue 1732 ILE Chi-restraints excluded: chain A residue 1758 MET Chi-restraints excluded: chain A residue 1775 THR Chi-restraints excluded: chain A residue 1777 MET Chi-restraints excluded: chain A residue 1822 LEU Chi-restraints excluded: chain A residue 1857 LEU Chi-restraints excluded: chain A residue 1859 LEU Chi-restraints excluded: chain A residue 1887 LEU Chi-restraints excluded: chain A residue 1900 THR Chi-restraints excluded: chain A residue 1976 ILE Chi-restraints excluded: chain A residue 2002 THR Chi-restraints excluded: chain A residue 2016 LEU Chi-restraints excluded: chain A residue 2023 LEU Chi-restraints excluded: chain A residue 2052 LEU Chi-restraints excluded: chain A residue 2073 LYS Chi-restraints excluded: chain A residue 2141 VAL Chi-restraints excluded: chain A residue 2164 VAL Chi-restraints excluded: chain A residue 2166 GLU Chi-restraints excluded: chain A residue 2179 ILE Chi-restraints excluded: chain A residue 2184 THR Chi-restraints excluded: chain A residue 2365 SER Chi-restraints excluded: chain A residue 2381 THR Chi-restraints excluded: chain A residue 2477 ILE Chi-restraints excluded: chain A residue 2481 THR Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 207 VAL Chi-restraints excluded: chain B residue 213 LEU Chi-restraints excluded: chain B residue 236 LEU Chi-restraints excluded: chain B residue 255 ILE Chi-restraints excluded: chain B residue 297 ILE Chi-restraints excluded: chain B residue 378 LEU Chi-restraints excluded: chain B residue 464 VAL Chi-restraints excluded: chain B residue 559 ASP Chi-restraints excluded: chain B residue 619 LEU Chi-restraints excluded: chain B residue 624 ASP Chi-restraints excluded: chain B residue 664 THR Chi-restraints excluded: chain B residue 707 VAL Chi-restraints excluded: chain B residue 712 LEU Chi-restraints excluded: chain B residue 769 THR Chi-restraints excluded: chain B residue 790 THR Chi-restraints excluded: chain B residue 802 ILE Chi-restraints excluded: chain B residue 865 GLU Chi-restraints excluded: chain B residue 977 VAL Chi-restraints excluded: chain B residue 982 LYS Chi-restraints excluded: chain B residue 1012 VAL Chi-restraints excluded: chain B residue 1014 SER Chi-restraints excluded: chain B residue 1061 LEU Chi-restraints excluded: chain B residue 1069 LEU Chi-restraints excluded: chain B residue 1072 ASP Chi-restraints excluded: chain B residue 1116 THR Chi-restraints excluded: chain B residue 1124 ARG Chi-restraints excluded: chain B residue 1132 ASN Chi-restraints excluded: chain B residue 1149 CYS Chi-restraints excluded: chain B residue 1157 THR Chi-restraints excluded: chain B residue 1158 ILE Chi-restraints excluded: chain B residue 1178 THR Chi-restraints excluded: chain B residue 1229 ASN Chi-restraints excluded: chain B residue 1295 ASP Chi-restraints excluded: chain B residue 1316 VAL Chi-restraints excluded: chain B residue 1326 ASP Chi-restraints excluded: chain B residue 1372 CYS Chi-restraints excluded: chain B residue 1375 MET Chi-restraints excluded: chain B residue 1446 THR Chi-restraints excluded: chain B residue 1454 ASP Chi-restraints excluded: chain B residue 1552 ASP Chi-restraints excluded: chain B residue 1613 LEU Chi-restraints excluded: chain B residue 1696 ASP Chi-restraints excluded: chain B residue 1702 ASP Chi-restraints excluded: chain B residue 1729 ASP Chi-restraints excluded: chain B residue 1742 THR Chi-restraints excluded: chain B residue 1854 MET Chi-restraints excluded: chain B residue 1887 LEU Chi-restraints excluded: chain B residue 1892 ASP Chi-restraints excluded: chain B residue 1896 LEU Chi-restraints excluded: chain B residue 1944 LEU Chi-restraints excluded: chain B residue 1952 ILE Chi-restraints excluded: chain B residue 1963 LEU Chi-restraints excluded: chain B residue 2002 THR Chi-restraints excluded: chain B residue 2063 LEU Chi-restraints excluded: chain B residue 2086 GLU Chi-restraints excluded: chain B residue 2125 THR Chi-restraints excluded: chain B residue 2210 LEU Chi-restraints excluded: chain B residue 2222 LEU Chi-restraints excluded: chain B residue 2273 CYS Chi-restraints excluded: chain B residue 2314 LEU Chi-restraints excluded: chain B residue 2385 THR Chi-restraints excluded: chain B residue 2428 ASP Chi-restraints excluded: chain B residue 2429 VAL Chi-restraints excluded: chain B residue 2433 LEU Chi-restraints excluded: chain B residue 2503 THR Chi-restraints excluded: chain C residue 158 GLU Chi-restraints excluded: chain C residue 198 THR Chi-restraints excluded: chain C residue 224 SER Chi-restraints excluded: chain C residue 244 SER Chi-restraints excluded: chain C residue 263 LEU Chi-restraints excluded: chain C residue 297 ILE Chi-restraints excluded: chain C residue 315 THR Chi-restraints excluded: chain C residue 378 LEU Chi-restraints excluded: chain C residue 394 ASN Chi-restraints excluded: chain C residue 452 LEU Chi-restraints excluded: chain C residue 473 ASP Chi-restraints excluded: chain C residue 558 ASP Chi-restraints excluded: chain C residue 560 VAL Chi-restraints excluded: chain C residue 603 ASP Chi-restraints excluded: chain C residue 670 LEU Chi-restraints excluded: chain C residue 700 LEU Chi-restraints excluded: chain C residue 722 ASP Chi-restraints excluded: chain C residue 742 SER Chi-restraints excluded: chain C residue 765 VAL Chi-restraints excluded: chain C residue 768 SER Chi-restraints excluded: chain C residue 847 LEU Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 921 VAL Chi-restraints excluded: chain C residue 932 ASN Chi-restraints excluded: chain C residue 983 THR Chi-restraints excluded: chain C residue 1014 SER Chi-restraints excluded: chain C residue 1067 SER Chi-restraints excluded: chain C residue 1072 ASP Chi-restraints excluded: chain C residue 1200 LEU Chi-restraints excluded: chain C residue 1228 LYS Chi-restraints excluded: chain C residue 1357 LEU Chi-restraints excluded: chain C residue 1458 THR Chi-restraints excluded: chain C residue 1526 ASP Chi-restraints excluded: chain C residue 1543 ASN Chi-restraints excluded: chain C residue 1575 THR Chi-restraints excluded: chain C residue 1586 LEU Chi-restraints excluded: chain C residue 1647 ILE Chi-restraints excluded: chain C residue 1683 ASP Chi-restraints excluded: chain C residue 1702 ASP Chi-restraints excluded: chain C residue 1707 VAL Chi-restraints excluded: chain C residue 1710 THR Chi-restraints excluded: chain C residue 1729 ASP Chi-restraints excluded: chain C residue 1754 SER Chi-restraints excluded: chain C residue 1770 GLU Chi-restraints excluded: chain C residue 1775 THR Chi-restraints excluded: chain C residue 1796 LEU Chi-restraints excluded: chain C residue 1799 VAL Chi-restraints excluded: chain C residue 1818 VAL Chi-restraints excluded: chain C residue 1824 ASP Chi-restraints excluded: chain C residue 1857 LEU Chi-restraints excluded: chain C residue 1912 ASP Chi-restraints excluded: chain C residue 2000 VAL Chi-restraints excluded: chain C residue 2002 THR Chi-restraints excluded: chain C residue 2052 LEU Chi-restraints excluded: chain C residue 2126 THR Chi-restraints excluded: chain C residue 2141 VAL Chi-restraints excluded: chain C residue 2159 GLU Chi-restraints excluded: chain C residue 2203 LEU Chi-restraints excluded: chain C residue 2234 THR Chi-restraints excluded: chain C residue 2242 GLN Chi-restraints excluded: chain C residue 2246 SER Chi-restraints excluded: chain C residue 2287 ASP Chi-restraints excluded: chain C residue 2309 THR Chi-restraints excluded: chain C residue 2329 LEU Chi-restraints excluded: chain C residue 2337 LEU Chi-restraints excluded: chain C residue 2360 LEU Chi-restraints excluded: chain D residue 101 SER Chi-restraints excluded: chain D residue 120 THR Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 129 LEU Chi-restraints excluded: chain D residue 162 LEU Chi-restraints excluded: chain D residue 164 LEU Chi-restraints excluded: chain D residue 187 GLU Chi-restraints excluded: chain D residue 239 ILE Chi-restraints excluded: chain D residue 255 ILE Chi-restraints excluded: chain D residue 310 ASN Chi-restraints excluded: chain D residue 446 LEU Chi-restraints excluded: chain D residue 497 ILE Chi-restraints excluded: chain D residue 518 LEU Chi-restraints excluded: chain D residue 533 ASP Chi-restraints excluded: chain D residue 575 ASP Chi-restraints excluded: chain D residue 608 LEU Chi-restraints excluded: chain D residue 682 ASP Chi-restraints excluded: chain D residue 684 ASP Chi-restraints excluded: chain D residue 696 ILE Chi-restraints excluded: chain D residue 734 LEU Chi-restraints excluded: chain D residue 763 GLU Chi-restraints excluded: chain D residue 778 LEU Chi-restraints excluded: chain D residue 802 ILE Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 926 LEU Chi-restraints excluded: chain D residue 940 GLU Chi-restraints excluded: chain D residue 947 SER Chi-restraints excluded: chain D residue 965 ASP Chi-restraints excluded: chain D residue 1037 LEU Chi-restraints excluded: chain D residue 1039 TYR Chi-restraints excluded: chain D residue 1084 SER Chi-restraints excluded: chain D residue 1111 ILE Chi-restraints excluded: chain D residue 1142 SER Chi-restraints excluded: chain D residue 1158 ILE Chi-restraints excluded: chain D residue 1169 LEU Chi-restraints excluded: chain D residue 1170 LEU Chi-restraints excluded: chain D residue 1173 GLU Chi-restraints excluded: chain D residue 1177 ILE Chi-restraints excluded: chain D residue 1221 ILE Chi-restraints excluded: chain D residue 1275 SER Chi-restraints excluded: chain D residue 1283 SER Chi-restraints excluded: chain D residue 1309 ASP Chi-restraints excluded: chain D residue 1322 TYR Chi-restraints excluded: chain D residue 1327 TYR Chi-restraints excluded: chain D residue 1341 ASN Chi-restraints excluded: chain D residue 1396 ASN Chi-restraints excluded: chain D residue 1428 THR Chi-restraints excluded: chain D residue 1561 ASP Chi-restraints excluded: chain D residue 1585 THR Chi-restraints excluded: chain D residue 1689 THR Chi-restraints excluded: chain D residue 1707 VAL Chi-restraints excluded: chain D residue 1846 MET Chi-restraints excluded: chain D residue 1876 LEU Chi-restraints excluded: chain D residue 1889 LEU Chi-restraints excluded: chain D residue 1907 LEU Chi-restraints excluded: chain D residue 1952 ILE Chi-restraints excluded: chain D residue 1976 ILE Chi-restraints excluded: chain D residue 2050 GLU Chi-restraints excluded: chain D residue 2086 GLU Chi-restraints excluded: chain D residue 2126 THR Chi-restraints excluded: chain D residue 2174 THR Chi-restraints excluded: chain D residue 2203 LEU Chi-restraints excluded: chain D residue 2207 ASP Chi-restraints excluded: chain D residue 2213 LEU Chi-restraints excluded: chain D residue 2288 SER Chi-restraints excluded: chain D residue 2305 LEU Chi-restraints excluded: chain D residue 2331 VAL Chi-restraints excluded: chain D residue 2337 LEU Chi-restraints excluded: chain D residue 2452 HIS Chi-restraints excluded: chain E residue 145 LEU Chi-restraints excluded: chain E residue 147 SER Chi-restraints excluded: chain E residue 150 LEU Chi-restraints excluded: chain E residue 190 SER Chi-restraints excluded: chain E residue 221 LEU Chi-restraints excluded: chain E residue 222 ASN Chi-restraints excluded: chain E residue 247 LEU Chi-restraints excluded: chain E residue 288 LEU Chi-restraints excluded: chain E residue 295 GLN Chi-restraints excluded: chain E residue 374 ASP Chi-restraints excluded: chain E residue 378 LEU Chi-restraints excluded: chain E residue 401 ASP Chi-restraints excluded: chain E residue 414 LEU Chi-restraints excluded: chain E residue 427 THR Chi-restraints excluded: chain E residue 490 ILE Chi-restraints excluded: chain E residue 491 HIS Chi-restraints excluded: chain E residue 521 THR Chi-restraints excluded: chain E residue 572 ASP Chi-restraints excluded: chain E residue 593 LEU Chi-restraints excluded: chain E residue 616 LYS Chi-restraints excluded: chain E residue 664 THR Chi-restraints excluded: chain E residue 671 LEU Chi-restraints excluded: chain E residue 742 SER Chi-restraints excluded: chain E residue 753 VAL Chi-restraints excluded: chain E residue 763 GLU Chi-restraints excluded: chain E residue 802 ILE Chi-restraints excluded: chain E residue 841 LEU Chi-restraints excluded: chain E residue 847 LEU Chi-restraints excluded: chain E residue 876 THR Chi-restraints excluded: chain E residue 905 SER Chi-restraints excluded: chain E residue 921 VAL Chi-restraints excluded: chain E residue 923 THR Chi-restraints excluded: chain E residue 934 LEU Chi-restraints excluded: chain E residue 967 LEU Chi-restraints excluded: chain E residue 1037 LEU Chi-restraints excluded: chain E residue 1057 MET Chi-restraints excluded: chain E residue 1065 SER Chi-restraints excluded: chain E residue 1080 SER Chi-restraints excluded: chain E residue 1083 THR Chi-restraints excluded: chain E residue 1088 VAL Chi-restraints excluded: chain E residue 1120 GLU Chi-restraints excluded: chain E residue 1126 VAL Chi-restraints excluded: chain E residue 1178 THR Chi-restraints excluded: chain E residue 1288 ASP Chi-restraints excluded: chain E residue 1309 ASP Chi-restraints excluded: chain E residue 1346 SER Chi-restraints excluded: chain E residue 1360 ILE Chi-restraints excluded: chain E residue 1374 LEU Chi-restraints excluded: chain E residue 1423 LEU Chi-restraints excluded: chain E residue 1446 THR Chi-restraints excluded: chain E residue 1484 SER Chi-restraints excluded: chain E residue 1526 ASP Chi-restraints excluded: chain E residue 1552 ASP Chi-restraints excluded: chain E residue 1575 THR Chi-restraints excluded: chain E residue 1579 SER Chi-restraints excluded: chain E residue 1618 THR Chi-restraints excluded: chain E residue 1621 ILE Chi-restraints excluded: chain E residue 1636 GLN Chi-restraints excluded: chain E residue 1660 TRP Chi-restraints excluded: chain E residue 1662 LYS Chi-restraints excluded: chain E residue 1673 SER Chi-restraints excluded: chain E residue 1685 ASN Chi-restraints excluded: chain E residue 1739 SER Chi-restraints excluded: chain E residue 1751 ASN Chi-restraints excluded: chain E residue 1752 ASN Chi-restraints excluded: chain E residue 1840 VAL Chi-restraints excluded: chain E residue 1856 THR Chi-restraints excluded: chain E residue 1875 THR Chi-restraints excluded: chain E residue 1877 ASN Chi-restraints excluded: chain E residue 1889 LEU Chi-restraints excluded: chain E residue 1912 ASP Chi-restraints excluded: chain E residue 1949 LEU Chi-restraints excluded: chain E residue 1977 ASP Chi-restraints excluded: chain E residue 1995 LEU Chi-restraints excluded: chain E residue 2015 SER Chi-restraints excluded: chain E residue 2056 LEU Chi-restraints excluded: chain E residue 2064 ILE Chi-restraints excluded: chain E residue 2069 SER Chi-restraints excluded: chain E residue 2084 VAL Chi-restraints excluded: chain E residue 2168 SER Chi-restraints excluded: chain E residue 2180 SER Chi-restraints excluded: chain E residue 2203 LEU Chi-restraints excluded: chain E residue 2205 GLN Chi-restraints excluded: chain E residue 2213 LEU Chi-restraints excluded: chain E residue 2237 GLN Chi-restraints excluded: chain E residue 2340 VAL Chi-restraints excluded: chain E residue 2359 LYS Chi-restraints excluded: chain E residue 2419 LEU Chi-restraints excluded: chain E residue 2438 LYS Chi-restraints excluded: chain E residue 2445 CYS Chi-restraints excluded: chain F residue 34 ASP Chi-restraints excluded: chain F residue 40 SER Chi-restraints excluded: chain F residue 57 LEU Chi-restraints excluded: chain F residue 105 VAL Chi-restraints excluded: chain F residue 210 THR Chi-restraints excluded: chain F residue 273 THR Chi-restraints excluded: chain F residue 279 THR Chi-restraints excluded: chain F residue 308 VAL Chi-restraints excluded: chain F residue 309 LEU Chi-restraints excluded: chain F residue 385 ASP Chi-restraints excluded: chain F residue 387 LEU Chi-restraints excluded: chain F residue 438 MET Chi-restraints excluded: chain F residue 471 LEU Chi-restraints excluded: chain F residue 517 ILE Chi-restraints excluded: chain F residue 543 ASP Chi-restraints excluded: chain F residue 546 LEU Chi-restraints excluded: chain F residue 615 LEU Chi-restraints excluded: chain F residue 616 ASP Chi-restraints excluded: chain F residue 672 VAL Chi-restraints excluded: chain F residue 681 HIS Chi-restraints excluded: chain F residue 693 ASN Chi-restraints excluded: chain F residue 700 ASN Chi-restraints excluded: chain F residue 751 THR Chi-restraints excluded: chain F residue 877 LEU Chi-restraints excluded: chain F residue 885 VAL Chi-restraints excluded: chain F residue 908 VAL Chi-restraints excluded: chain F residue 913 VAL Chi-restraints excluded: chain F residue 914 VAL Chi-restraints excluded: chain F residue 946 LYS Chi-restraints excluded: chain F residue 1041 ASP Chi-restraints excluded: chain F residue 1097 LEU Chi-restraints excluded: chain F residue 1149 THR Chi-restraints excluded: chain F residue 1162 VAL Chi-restraints excluded: chain F residue 1253 VAL Chi-restraints excluded: chain F residue 1257 GLU Chi-restraints excluded: chain F residue 1322 HIS Chi-restraints excluded: chain F residue 1430 VAL Chi-restraints excluded: chain F residue 1451 LEU Chi-restraints excluded: chain F residue 1493 THR Chi-restraints excluded: chain F residue 1568 THR Chi-restraints excluded: chain F residue 1587 LEU Chi-restraints excluded: chain F residue 1772 THR Chi-restraints excluded: chain F residue 1842 LEU Chi-restraints excluded: chain F residue 2032 VAL Chi-restraints excluded: chain F residue 2044 ASP Chi-restraints excluded: chain F residue 2045 ILE Chi-restraints excluded: chain F residue 2057 LEU Chi-restraints excluded: chain F residue 2153 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1419 random chunks: chunk 1323 optimal weight: 5.9990 chunk 154 optimal weight: 0.7980 chunk 782 optimal weight: 1.9990 chunk 1002 optimal weight: 0.9980 chunk 776 optimal weight: 0.9990 chunk 1155 optimal weight: 1.9990 chunk 766 optimal weight: 6.9990 chunk 1367 optimal weight: 0.5980 chunk 855 optimal weight: 4.9990 chunk 833 optimal weight: 9.9990 chunk 631 optimal weight: 2.9990 overall best weight: 1.0784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 240 ASN A 386 GLN ** A 465 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 511 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 669 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 701 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 858 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 892 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1036 GLN ** A1447 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1888 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2004 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2021 HIS A2205 GLN B 222 ASN B 520 ASN ** B 650 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 701 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 932 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1462 ASN ** B1469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1973 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2230 GLN ** B2233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 994 GLN ** C1667 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1888 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1916 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1958 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2032 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2059 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2452 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 222 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 886 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1229 ASN D1361 HIS ** D1752 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1888 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D2181 GLN D2430 GLN E 222 ASN ** E 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 879 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1062 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1304 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1509 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1667 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E2042 ASN ** F 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 668 GLN ** F 786 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 895 GLN ** F 980 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 989 GLN ** F1143 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1912 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8232 moved from start: 0.5563 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.086 115408 Z= 0.211 Angle : 0.606 13.536 156854 Z= 0.305 Chirality : 0.042 0.277 17324 Planarity : 0.004 0.136 20447 Dihedral : 4.453 37.035 15540 Min Nonbonded Distance : 2.082 Molprobity Statistics. All-atom Clashscore : 15.05 Ramachandran Plot: Outliers : 0.11 % Allowed : 2.62 % Favored : 97.27 % Rotamer: Outliers : 3.68 % Allowed : 18.08 % Favored : 78.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.72 % 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: 1.08 (0.07), residues: 14197 helix: 1.69 (0.07), residues: 5684 sheet: 0.67 (0.10), residues: 2615 loop : -0.15 (0.08), residues: 5898 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP F1299 HIS 0.019 0.001 HIS D1888 PHE 0.040 0.002 PHE C 937 TYR 0.029 0.002 TYR E1595 ARG 0.012 0.000 ARG D1050 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28394 Ramachandran restraints generated. 14197 Oldfield, 0 Emsley, 14197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28394 Ramachandran restraints generated. 14197 Oldfield, 0 Emsley, 14197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2574 residues out of total 12188 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 449 poor density : 2125 time to evaluate : 9.322 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 243 ILE cc_start: 0.8581 (mt) cc_final: 0.8345 (mt) REVERT: A 382 GLU cc_start: 0.8885 (mt-10) cc_final: 0.8617 (mp0) REVERT: A 389 ILE cc_start: 0.8841 (mm) cc_final: 0.8507 (mm) REVERT: A 418 SER cc_start: 0.7467 (t) cc_final: 0.7006 (m) REVERT: A 592 LYS cc_start: 0.9137 (tptp) cc_final: 0.8676 (tptp) REVERT: A 672 ASP cc_start: 0.7896 (OUTLIER) cc_final: 0.7137 (t0) REVERT: A 806 ARG cc_start: 0.8989 (ttm-80) cc_final: 0.8517 (ttp80) REVERT: A 916 GLU cc_start: 0.8796 (mt-10) cc_final: 0.8333 (pp20) REVERT: A 940 GLU cc_start: 0.8489 (mt-10) cc_final: 0.7982 (pt0) REVERT: A 968 TYR cc_start: 0.8220 (t80) cc_final: 0.7984 (t80) REVERT: A 972 LEU cc_start: 0.9135 (mt) cc_final: 0.8690 (mp) REVERT: A 976 GLN cc_start: 0.8407 (mt0) cc_final: 0.8104 (mt0) REVERT: A 1039 TYR cc_start: 0.8605 (m-80) cc_final: 0.8373 (m-10) REVERT: A 1056 MET cc_start: 0.8158 (mtm) cc_final: 0.7390 (mtm) REVERT: A 1127 ASP cc_start: 0.8747 (t0) cc_final: 0.8241 (t0) REVERT: A 1149 CYS cc_start: 0.7979 (m) cc_final: 0.7456 (p) REVERT: A 1166 ARG cc_start: 0.8762 (OUTLIER) cc_final: 0.8063 (ttm-80) REVERT: A 1248 MET cc_start: 0.7734 (mpp) cc_final: 0.7406 (mpp) REVERT: A 1264 MET cc_start: 0.8746 (mmp) cc_final: 0.8461 (mmp) REVERT: A 1294 PHE cc_start: 0.8517 (m-10) cc_final: 0.7907 (m-80) REVERT: A 1435 GLU cc_start: 0.8392 (tt0) cc_final: 0.8060 (tm-30) REVERT: A 1462 ASN cc_start: 0.8982 (t0) cc_final: 0.8710 (m-40) REVERT: A 1507 LYS cc_start: 0.7450 (mttp) cc_final: 0.7126 (mttp) REVERT: A 1595 TYR cc_start: 0.8532 (p90) cc_final: 0.8117 (p90) REVERT: A 1680 GLN cc_start: 0.8245 (mm-40) cc_final: 0.7877 (mp10) REVERT: A 1681 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8596 (tp) REVERT: A 1817 ASN cc_start: 0.8181 (t0) cc_final: 0.7887 (t0) REVERT: A 1842 GLN cc_start: 0.7875 (mt0) cc_final: 0.7618 (mm-40) REVERT: A 1954 GLU cc_start: 0.7784 (tp30) cc_final: 0.7453 (tp30) REVERT: A 1973 ASN cc_start: 0.8521 (t0) cc_final: 0.8175 (t0) REVERT: A 1993 LYS cc_start: 0.8015 (mttt) cc_final: 0.7689 (tttt) REVERT: A 2052 LEU cc_start: 0.9175 (OUTLIER) cc_final: 0.8818 (tp) REVERT: A 2165 MET cc_start: 0.8344 (mtm) cc_final: 0.7822 (mmm) REVERT: A 2172 MET cc_start: 0.8206 (mtp) cc_final: 0.7947 (mtp) REVERT: A 2185 TYR cc_start: 0.8477 (m-10) cc_final: 0.8233 (m-80) REVERT: A 2205 GLN cc_start: 0.8721 (OUTLIER) cc_final: 0.8350 (mm110) REVERT: A 2280 TYR cc_start: 0.9322 (t80) cc_final: 0.9077 (t80) REVERT: A 2311 MET cc_start: 0.8857 (tpt) cc_final: 0.8649 (tpt) REVERT: B 159 LEU cc_start: 0.9371 (pt) cc_final: 0.9155 (pp) REVERT: B 230 LEU cc_start: 0.9189 (mt) cc_final: 0.8856 (mp) REVERT: B 327 VAL cc_start: 0.8603 (t) cc_final: 0.8387 (p) REVERT: B 728 GLU cc_start: 0.8502 (mm-30) cc_final: 0.8007 (tp30) REVERT: B 1009 ASN cc_start: 0.8386 (t0) cc_final: 0.7838 (t0) REVERT: B 1205 TYR cc_start: 0.7666 (m-80) cc_final: 0.7393 (m-80) REVERT: B 1333 TYR cc_start: 0.7326 (t80) cc_final: 0.6760 (t80) REVERT: B 1384 LYS cc_start: 0.8067 (tppt) cc_final: 0.7844 (tppt) REVERT: B 1462 ASN cc_start: 0.8920 (OUTLIER) cc_final: 0.8587 (m-40) REVERT: B 1465 ASP cc_start: 0.9302 (t0) cc_final: 0.8909 (p0) REVERT: B 1596 MET cc_start: 0.8074 (OUTLIER) cc_final: 0.7859 (ttm) REVERT: B 1621 ILE cc_start: 0.8150 (mt) cc_final: 0.7937 (tp) REVERT: B 1627 MET cc_start: 0.7696 (ttp) cc_final: 0.7369 (ppp) REVERT: B 1677 TYR cc_start: 0.8331 (t80) cc_final: 0.7975 (t80) REVERT: B 1817 ASN cc_start: 0.6823 (t0) cc_final: 0.6467 (t0) REVERT: B 1859 LEU cc_start: 0.9070 (tt) cc_final: 0.8649 (tp) REVERT: B 1961 GLN cc_start: 0.8947 (pm20) cc_final: 0.8504 (pm20) REVERT: B 1993 LYS cc_start: 0.8812 (tptp) cc_final: 0.8328 (mtmt) REVERT: B 2056 LEU cc_start: 0.9316 (tt) cc_final: 0.9036 (tt) REVERT: B 2144 ILE cc_start: 0.8452 (OUTLIER) cc_final: 0.8205 (mp) REVERT: B 2183 GLU cc_start: 0.8686 (mm-30) cc_final: 0.8040 (mm-30) REVERT: B 2191 GLU cc_start: 0.8020 (tp30) cc_final: 0.7571 (tp30) REVERT: B 2192 TRP cc_start: 0.8521 (m-10) cc_final: 0.8196 (m-10) REVERT: B 2210 LEU cc_start: 0.9625 (OUTLIER) cc_final: 0.9369 (mp) REVERT: B 2318 GLU cc_start: 0.8492 (tm-30) cc_final: 0.8057 (tm-30) REVERT: B 2332 GLU cc_start: 0.7987 (tm-30) cc_final: 0.7400 (tm-30) REVERT: C 75 GLN cc_start: 0.7116 (tm-30) cc_final: 0.6650 (pt0) REVERT: C 139 ASP cc_start: 0.7472 (m-30) cc_final: 0.6866 (m-30) REVERT: C 147 SER cc_start: 0.9099 (m) cc_final: 0.8625 (p) REVERT: C 263 LEU cc_start: 0.9399 (OUTLIER) cc_final: 0.9133 (mm) REVERT: C 313 LEU cc_start: 0.8603 (tp) cc_final: 0.8313 (pp) REVERT: C 341 MET cc_start: 0.8788 (ppp) cc_final: 0.8392 (ppp) REVERT: C 518 LEU cc_start: 0.9212 (tp) cc_final: 0.8967 (tp) REVERT: C 572 ASP cc_start: 0.8055 (m-30) cc_final: 0.7790 (t0) REVERT: C 675 TYR cc_start: 0.8111 (t80) cc_final: 0.7884 (t80) REVERT: C 702 LEU cc_start: 0.7498 (OUTLIER) cc_final: 0.7244 (tp) REVERT: C 785 MET cc_start: 0.8909 (mmm) cc_final: 0.8588 (mmt) REVERT: C 1044 TYR cc_start: 0.7714 (m-80) cc_final: 0.7187 (m-80) REVERT: C 1049 MET cc_start: 0.8066 (tmm) cc_final: 0.7816 (ptt) REVERT: C 1079 MET cc_start: 0.7808 (mmm) cc_final: 0.7489 (mmp) REVERT: C 1097 TYR cc_start: 0.8662 (t80) cc_final: 0.8166 (t80) REVERT: C 1438 ILE cc_start: 0.9427 (mt) cc_final: 0.9191 (tp) REVERT: C 1465 ASP cc_start: 0.8991 (m-30) cc_final: 0.8243 (t70) REVERT: C 1507 LYS cc_start: 0.8357 (mttt) cc_final: 0.8133 (mtmm) REVERT: C 1568 GLU cc_start: 0.8068 (tt0) cc_final: 0.7398 (mt-10) REVERT: C 1609 PHE cc_start: 0.8815 (t80) cc_final: 0.8560 (t80) REVERT: C 1613 LEU cc_start: 0.9173 (tp) cc_final: 0.8856 (tt) REVERT: C 1627 MET cc_start: 0.8883 (tpp) cc_final: 0.8441 (tpp) REVERT: C 1869 ARG cc_start: 0.8512 (tpp80) cc_final: 0.7597 (mtt180) REVERT: C 1956 MET cc_start: 0.8749 (mmm) cc_final: 0.8472 (mmt) REVERT: C 1963 LEU cc_start: 0.9116 (mm) cc_final: 0.8720 (mm) REVERT: C 2181 GLN cc_start: 0.8725 (tt0) cc_final: 0.8320 (tp-100) REVERT: C 2183 GLU cc_start: 0.8261 (mm-30) cc_final: 0.7599 (tp30) REVERT: C 2223 GLN cc_start: 0.8643 (tp-100) cc_final: 0.8398 (tp-100) REVERT: C 2232 GLU cc_start: 0.8990 (tm-30) cc_final: 0.8665 (tm-30) REVERT: C 2242 GLN cc_start: 0.8472 (OUTLIER) cc_final: 0.7831 (mp10) REVERT: C 2462 LEU cc_start: 0.8307 (tp) cc_final: 0.7986 (pt) REVERT: D 122 LEU cc_start: 0.9349 (OUTLIER) cc_final: 0.9115 (mm) REVERT: D 148 MET cc_start: 0.8975 (tmm) cc_final: 0.8718 (tmm) REVERT: D 155 MET cc_start: 0.9053 (tmm) cc_final: 0.8371 (tmm) REVERT: D 166 ASN cc_start: 0.8923 (m-40) cc_final: 0.8408 (m110) REVERT: D 167 GLU cc_start: 0.8874 (tm-30) cc_final: 0.8552 (tm-30) REVERT: D 187 GLU cc_start: 0.9129 (OUTLIER) cc_final: 0.8756 (tp30) REVERT: D 246 GLU cc_start: 0.8685 (mm-30) cc_final: 0.8360 (mt-10) REVERT: D 282 LEU cc_start: 0.9293 (mt) cc_final: 0.8866 (tp) REVERT: D 299 LYS cc_start: 0.8793 (mmmm) cc_final: 0.8327 (mmmt) REVERT: D 302 ASN cc_start: 0.8204 (m-40) cc_final: 0.7986 (m-40) REVERT: D 344 GLU cc_start: 0.8464 (mt-10) cc_final: 0.8207 (mp0) REVERT: D 360 LYS cc_start: 0.8309 (mttm) cc_final: 0.7775 (mttp) REVERT: D 374 ASP cc_start: 0.8561 (m-30) cc_final: 0.8106 (t70) REVERT: D 517 ARG cc_start: 0.9023 (ttm-80) cc_final: 0.8756 (mtt180) REVERT: D 552 LYS cc_start: 0.9022 (mtmt) cc_final: 0.8343 (mtpt) REVERT: D 564 ARG cc_start: 0.8805 (tpp80) cc_final: 0.8471 (tpp80) REVERT: D 625 LYS cc_start: 0.9355 (mppt) cc_final: 0.9033 (tptt) REVERT: D 725 MET cc_start: 0.8681 (mmm) cc_final: 0.8427 (tpp) REVERT: D 764 MET cc_start: 0.8169 (mmm) cc_final: 0.7780 (mmt) REVERT: D 812 ASN cc_start: 0.8865 (m-40) cc_final: 0.8579 (t0) REVERT: D 902 TYR cc_start: 0.8029 (m-80) cc_final: 0.7776 (m-80) REVERT: D 1007 ASN cc_start: 0.8048 (m-40) cc_final: 0.7734 (m-40) REVERT: D 1039 TYR cc_start: 0.8110 (OUTLIER) cc_final: 0.7742 (t80) REVERT: D 1050 ARG cc_start: 0.7368 (OUTLIER) cc_final: 0.7014 (ptp90) REVERT: D 1055 LYS cc_start: 0.8879 (mmtp) cc_final: 0.8583 (mtpt) REVERT: D 1093 VAL cc_start: 0.9091 (t) cc_final: 0.8746 (p) REVERT: D 1148 ASP cc_start: 0.7515 (t0) cc_final: 0.7195 (t0) REVERT: D 1473 MET cc_start: 0.7648 (OUTLIER) cc_final: 0.7411 (tpt) REVERT: D 1538 ASP cc_start: 0.8527 (t0) cc_final: 0.8192 (t0) REVERT: D 1706 LYS cc_start: 0.8677 (tttt) cc_final: 0.8299 (tttm) REVERT: D 1750 LEU cc_start: 0.8546 (mm) cc_final: 0.8108 (mp) REVERT: D 1828 ASN cc_start: 0.8366 (t0) cc_final: 0.8014 (m110) REVERT: D 1830 ASP cc_start: 0.7833 (t0) cc_final: 0.6704 (p0) REVERT: D 1838 ASP cc_start: 0.6679 (t0) cc_final: 0.6380 (t0) REVERT: D 1842 GLN cc_start: 0.8821 (mt0) cc_final: 0.8189 (mm-40) REVERT: D 1855 ARG cc_start: 0.8788 (mmp80) cc_final: 0.8324 (mmm160) REVERT: D 1858 ASP cc_start: 0.8229 (m-30) cc_final: 0.7824 (m-30) REVERT: D 1872 GLU cc_start: 0.7762 (tm-30) cc_final: 0.7522 (tm-30) REVERT: D 1961 GLN cc_start: 0.9067 (mt0) cc_final: 0.8236 (tm-30) REVERT: D 1974 LEU cc_start: 0.8307 (mt) cc_final: 0.7878 (tp) REVERT: D 1993 LYS cc_start: 0.8345 (mttt) cc_final: 0.8047 (tptp) REVERT: D 2022 MET cc_start: 0.8815 (tpp) cc_final: 0.7677 (tpp) REVERT: D 2086 GLU cc_start: 0.7793 (OUTLIER) cc_final: 0.7375 (mt-10) REVERT: D 2089 LYS cc_start: 0.8164 (tppt) cc_final: 0.7913 (tppt) REVERT: D 2104 ASP cc_start: 0.8323 (m-30) cc_final: 0.7801 (p0) REVERT: D 2172 MET cc_start: 0.8774 (OUTLIER) cc_final: 0.8519 (mtm) REVERT: D 2443 ASN cc_start: 0.8243 (m-40) cc_final: 0.7848 (t0) REVERT: D 2445 CYS cc_start: 0.8417 (m) cc_final: 0.8208 (t) REVERT: E 144 ASP cc_start: 0.8199 (p0) cc_final: 0.7502 (t70) REVERT: E 150 LEU cc_start: 0.8340 (OUTLIER) cc_final: 0.7777 (mp) REVERT: E 155 MET cc_start: 0.8942 (tmm) cc_final: 0.8309 (tmm) REVERT: E 255 ILE cc_start: 0.8320 (OUTLIER) cc_final: 0.8025 (mm) REVERT: E 337 ASN cc_start: 0.8020 (m-40) cc_final: 0.7221 (t0) REVERT: E 407 GLU cc_start: 0.8767 (tt0) cc_final: 0.8505 (tt0) REVERT: E 421 TYR cc_start: 0.8083 (t80) cc_final: 0.7854 (t80) REVERT: E 510 ASN cc_start: 0.8233 (p0) cc_final: 0.7662 (p0) REVERT: E 561 SER cc_start: 0.9476 (m) cc_final: 0.9060 (p) REVERT: E 596 ASP cc_start: 0.8484 (t70) cc_final: 0.8119 (t0) REVERT: E 655 THR cc_start: 0.9203 (p) cc_final: 0.8922 (t) REVERT: E 705 GLU cc_start: 0.8414 (pp20) cc_final: 0.7300 (mt-10) REVERT: E 725 MET cc_start: 0.8657 (tpp) cc_final: 0.8366 (mtt) REVERT: E 785 MET cc_start: 0.8361 (mmm) cc_final: 0.8011 (mmt) REVERT: E 803 MET cc_start: 0.9095 (tmm) cc_final: 0.8820 (tmm) REVERT: E 873 SER cc_start: 0.8906 (m) cc_final: 0.8260 (p) REVERT: E 916 GLU cc_start: 0.8282 (mt-10) cc_final: 0.7996 (mp0) REVERT: E 1019 ILE cc_start: 0.9400 (mt) cc_final: 0.9191 (mm) REVERT: E 1055 LYS cc_start: 0.8354 (mmtt) cc_final: 0.7961 (mtmt) REVERT: E 1073 THR cc_start: 0.8361 (m) cc_final: 0.8006 (t) REVERT: E 1086 GLU cc_start: 0.7846 (pp20) cc_final: 0.7361 (pp20) REVERT: E 1272 ASP cc_start: 0.8154 (p0) cc_final: 0.7897 (p0) REVERT: E 1642 TYR cc_start: 0.7480 (m-80) cc_final: 0.6525 (m-80) REVERT: E 1756 GLU cc_start: 0.9028 (tp30) cc_final: 0.8661 (tp30) REVERT: E 1786 GLU cc_start: 0.7902 (mm-30) cc_final: 0.7227 (mm-30) REVERT: E 1874 ASP cc_start: 0.8222 (m-30) cc_final: 0.7359 (t70) REVERT: E 1881 MET cc_start: 0.8978 (tmm) cc_final: 0.8388 (tmm) REVERT: E 1965 GLN cc_start: 0.8744 (tp40) cc_final: 0.8366 (tp-100) REVERT: E 1974 LEU cc_start: 0.8540 (mp) cc_final: 0.8053 (mt) REVERT: E 2094 SER cc_start: 0.9204 (t) cc_final: 0.8895 (p) REVERT: E 2181 GLN cc_start: 0.8336 (tp40) cc_final: 0.8004 (tt0) REVERT: E 2200 GLU cc_start: 0.8546 (tm-30) cc_final: 0.8162 (tm-30) REVERT: E 2248 GLN cc_start: 0.8311 (tt0) cc_final: 0.8054 (tm-30) REVERT: E 2355 GLN cc_start: 0.8167 (tm-30) cc_final: 0.7626 (tm-30) REVERT: F 7 PHE cc_start: 0.5206 (m-80) cc_final: 0.4271 (t80) REVERT: F 92 GLU cc_start: 0.8615 (pm20) cc_final: 0.8238 (mp0) REVERT: F 159 SER cc_start: 0.8921 (m) cc_final: 0.8681 (p) REVERT: F 177 ASN cc_start: 0.8749 (t0) cc_final: 0.8335 (m-40) REVERT: F 215 ASP cc_start: 0.8420 (m-30) cc_final: 0.8046 (m-30) REVERT: F 231 ILE cc_start: 0.9379 (mt) cc_final: 0.9131 (tt) REVERT: F 329 LEU cc_start: 0.9055 (tp) cc_final: 0.8616 (mt) REVERT: F 334 ILE cc_start: 0.9314 (mt) cc_final: 0.8990 (tp) REVERT: F 444 ILE cc_start: 0.8256 (mm) cc_final: 0.7862 (mm) REVERT: F 471 LEU cc_start: 0.7695 (OUTLIER) cc_final: 0.7423 (mm) REVERT: F 490 ASN cc_start: 0.8755 (p0) cc_final: 0.8420 (p0) REVERT: F 492 LEU cc_start: 0.8796 (OUTLIER) cc_final: 0.8532 (mm) REVERT: F 530 ASP cc_start: 0.8307 (p0) cc_final: 0.7562 (p0) REVERT: F 625 TYR cc_start: 0.7632 (t80) cc_final: 0.7233 (t80) REVERT: F 809 TRP cc_start: 0.8835 (m-90) cc_final: 0.7869 (m-10) REVERT: F 914 VAL cc_start: 0.9128 (OUTLIER) cc_final: 0.8871 (m) REVERT: F 1215 GLU cc_start: 0.8990 (mt-10) cc_final: 0.8409 (mm-30) REVERT: F 1363 MET cc_start: 0.7469 (mmp) cc_final: 0.6160 (mmm) REVERT: F 1400 ARG cc_start: 0.7931 (mtt180) cc_final: 0.7608 (mtt-85) REVERT: F 1487 LEU cc_start: 0.8846 (mt) cc_final: 0.8598 (mt) REVERT: F 1627 GLU cc_start: 0.9355 (mt-10) cc_final: 0.9063 (mm-30) REVERT: F 1696 LEU cc_start: 0.8789 (mp) cc_final: 0.8391 (tp) REVERT: F 1704 LEU cc_start: 0.9119 (mp) cc_final: 0.8898 (mp) REVERT: F 1769 ASP cc_start: 0.9200 (m-30) cc_final: 0.8517 (t0) REVERT: F 1898 GLN cc_start: 0.8916 (tm-30) cc_final: 0.8707 (tm-30) REVERT: F 1938 THR cc_start: 0.8807 (p) cc_final: 0.8451 (t) REVERT: F 1966 ASN cc_start: 0.8483 (m-40) cc_final: 0.8122 (m110) REVERT: F 2039 SER cc_start: 0.8113 (t) cc_final: 0.7720 (p) outliers start: 449 outliers final: 327 residues processed: 2408 average time/residue: 0.8949 time to fit residues: 3837.9462 Evaluate side-chains 2314 residues out of total 12188 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 351 poor density : 1963 time to evaluate : 9.250 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 109 VAL Chi-restraints excluded: chain A residue 121 GLU Chi-restraints excluded: chain A residue 122 LEU Chi-restraints excluded: chain A residue 147 SER Chi-restraints excluded: chain A residue 150 LEU Chi-restraints excluded: chain A residue 162 LEU Chi-restraints excluded: chain A residue 169 LEU Chi-restraints excluded: chain A residue 227 ILE Chi-restraints excluded: chain A residue 301 SER Chi-restraints excluded: chain A residue 410 LEU Chi-restraints excluded: chain A residue 427 THR Chi-restraints excluded: chain A residue 428 VAL Chi-restraints excluded: chain A residue 473 ASP Chi-restraints excluded: chain A residue 498 LEU Chi-restraints excluded: chain A residue 521 THR Chi-restraints excluded: chain A residue 525 ASN Chi-restraints excluded: chain A residue 559 ASP Chi-restraints excluded: chain A residue 579 LYS Chi-restraints excluded: chain A residue 603 ASP Chi-restraints excluded: chain A residue 672 ASP Chi-restraints excluded: chain A residue 688 LEU Chi-restraints excluded: chain A residue 722 ASP Chi-restraints excluded: chain A residue 802 ILE Chi-restraints excluded: chain A residue 881 VAL Chi-restraints excluded: chain A residue 892 GLN Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 983 THR Chi-restraints excluded: chain A residue 1034 VAL Chi-restraints excluded: chain A residue 1108 THR Chi-restraints excluded: chain A residue 1161 VAL Chi-restraints excluded: chain A residue 1162 ILE Chi-restraints excluded: chain A residue 1166 ARG Chi-restraints excluded: chain A residue 1170 LEU Chi-restraints excluded: chain A residue 1193 ASP Chi-restraints excluded: chain A residue 1217 VAL Chi-restraints excluded: chain A residue 1247 VAL Chi-restraints excluded: chain A residue 1283 SER Chi-restraints excluded: chain A residue 1295 ASP Chi-restraints excluded: chain A residue 1359 ILE Chi-restraints excluded: chain A residue 1393 VAL Chi-restraints excluded: chain A residue 1446 THR Chi-restraints excluded: chain A residue 1465 ASP Chi-restraints excluded: chain A residue 1498 VAL Chi-restraints excluded: chain A residue 1522 SER Chi-restraints excluded: chain A residue 1526 ASP Chi-restraints excluded: chain A residue 1561 ASP Chi-restraints excluded: chain A residue 1605 LEU Chi-restraints excluded: chain A residue 1621 ILE Chi-restraints excluded: chain A residue 1646 VAL Chi-restraints excluded: chain A residue 1681 LEU Chi-restraints excluded: chain A residue 1683 ASP Chi-restraints excluded: chain A residue 1707 VAL Chi-restraints excluded: chain A residue 1732 ILE Chi-restraints excluded: chain A residue 1758 MET Chi-restraints excluded: chain A residue 1777 MET Chi-restraints excluded: chain A residue 1799 VAL Chi-restraints excluded: chain A residue 1825 THR Chi-restraints excluded: chain A residue 1857 LEU Chi-restraints excluded: chain A residue 1859 LEU Chi-restraints excluded: chain A residue 1871 LEU Chi-restraints excluded: chain A residue 1900 THR Chi-restraints excluded: chain A residue 2002 THR Chi-restraints excluded: chain A residue 2016 LEU Chi-restraints excluded: chain A residue 2052 LEU Chi-restraints excluded: chain A residue 2073 LYS Chi-restraints excluded: chain A residue 2131 SER Chi-restraints excluded: chain A residue 2164 VAL Chi-restraints excluded: chain A residue 2166 GLU Chi-restraints excluded: chain A residue 2184 THR Chi-restraints excluded: chain A residue 2205 GLN Chi-restraints excluded: chain A residue 2477 ILE Chi-restraints excluded: chain A residue 2481 THR Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 207 VAL Chi-restraints excluded: chain B residue 236 LEU Chi-restraints excluded: chain B residue 378 LEU Chi-restraints excluded: chain B residue 464 VAL Chi-restraints excluded: chain B residue 559 ASP Chi-restraints excluded: chain B residue 624 ASP Chi-restraints excluded: chain B residue 664 THR Chi-restraints excluded: chain B residue 707 VAL Chi-restraints excluded: chain B residue 712 LEU Chi-restraints excluded: chain B residue 802 ILE Chi-restraints excluded: chain B residue 977 VAL Chi-restraints excluded: chain B residue 982 LYS Chi-restraints excluded: chain B residue 1012 VAL Chi-restraints excluded: chain B residue 1014 SER Chi-restraints excluded: chain B residue 1061 LEU Chi-restraints excluded: chain B residue 1072 ASP Chi-restraints excluded: chain B residue 1116 THR Chi-restraints excluded: chain B residue 1124 ARG Chi-restraints excluded: chain B residue 1132 ASN Chi-restraints excluded: chain B residue 1149 CYS Chi-restraints excluded: chain B residue 1157 THR Chi-restraints excluded: chain B residue 1158 ILE Chi-restraints excluded: chain B residue 1178 THR Chi-restraints excluded: chain B residue 1229 ASN Chi-restraints excluded: chain B residue 1295 ASP Chi-restraints excluded: chain B residue 1326 ASP Chi-restraints excluded: chain B residue 1357 LEU Chi-restraints excluded: chain B residue 1372 CYS Chi-restraints excluded: chain B residue 1446 THR Chi-restraints excluded: chain B residue 1454 ASP Chi-restraints excluded: chain B residue 1462 ASN Chi-restraints excluded: chain B residue 1552 ASP Chi-restraints excluded: chain B residue 1596 MET Chi-restraints excluded: chain B residue 1663 LEU Chi-restraints excluded: chain B residue 1696 ASP Chi-restraints excluded: chain B residue 1702 ASP Chi-restraints excluded: chain B residue 1874 ASP Chi-restraints excluded: chain B residue 1887 LEU Chi-restraints excluded: chain B residue 1892 ASP Chi-restraints excluded: chain B residue 1944 LEU Chi-restraints excluded: chain B residue 1963 LEU Chi-restraints excluded: chain B residue 2086 GLU Chi-restraints excluded: chain B residue 2125 THR Chi-restraints excluded: chain B residue 2139 ASP Chi-restraints excluded: chain B residue 2144 ILE Chi-restraints excluded: chain B residue 2210 LEU Chi-restraints excluded: chain B residue 2222 LEU Chi-restraints excluded: chain B residue 2273 CYS Chi-restraints excluded: chain B residue 2428 ASP Chi-restraints excluded: chain B residue 2429 VAL Chi-restraints excluded: chain B residue 2433 LEU Chi-restraints excluded: chain B residue 2503 THR Chi-restraints excluded: chain C residue 158 GLU Chi-restraints excluded: chain C residue 198 THR Chi-restraints excluded: chain C residue 224 SER Chi-restraints excluded: chain C residue 244 SER Chi-restraints excluded: chain C residue 263 LEU Chi-restraints excluded: chain C residue 297 ILE Chi-restraints excluded: chain C residue 315 THR Chi-restraints excluded: chain C residue 336 THR Chi-restraints excluded: chain C residue 378 LEU Chi-restraints excluded: chain C residue 394 ASN Chi-restraints excluded: chain C residue 452 LEU Chi-restraints excluded: chain C residue 473 ASP Chi-restraints excluded: chain C residue 560 VAL Chi-restraints excluded: chain C residue 700 LEU Chi-restraints excluded: chain C residue 702 LEU Chi-restraints excluded: chain C residue 722 ASP Chi-restraints excluded: chain C residue 768 SER Chi-restraints excluded: chain C residue 859 LEU Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 922 LEU Chi-restraints excluded: chain C residue 932 ASN Chi-restraints excluded: chain C residue 1014 SER Chi-restraints excluded: chain C residue 1067 SER Chi-restraints excluded: chain C residue 1072 ASP Chi-restraints excluded: chain C residue 1149 CYS Chi-restraints excluded: chain C residue 1228 LYS Chi-restraints excluded: chain C residue 1357 LEU Chi-restraints excluded: chain C residue 1458 THR Chi-restraints excluded: chain C residue 1526 ASP Chi-restraints excluded: chain C residue 1543 ASN Chi-restraints excluded: chain C residue 1647 ILE Chi-restraints excluded: chain C residue 1683 ASP Chi-restraints excluded: chain C residue 1702 ASP Chi-restraints excluded: chain C residue 1710 THR Chi-restraints excluded: chain C residue 1754 SER Chi-restraints excluded: chain C residue 1775 THR Chi-restraints excluded: chain C residue 1818 VAL Chi-restraints excluded: chain C residue 1824 ASP Chi-restraints excluded: chain C residue 1830 ASP Chi-restraints excluded: chain C residue 1857 LEU Chi-restraints excluded: chain C residue 1912 ASP Chi-restraints excluded: chain C residue 2052 LEU Chi-restraints excluded: chain C residue 2141 VAL Chi-restraints excluded: chain C residue 2159 GLU Chi-restraints excluded: chain C residue 2177 ASP Chi-restraints excluded: chain C residue 2203 LEU Chi-restraints excluded: chain C residue 2242 GLN Chi-restraints excluded: chain C residue 2287 ASP Chi-restraints excluded: chain C residue 2329 LEU Chi-restraints excluded: chain C residue 2337 LEU Chi-restraints excluded: chain C residue 2360 LEU Chi-restraints excluded: chain C residue 2398 ILE Chi-restraints excluded: chain C residue 2441 LEU Chi-restraints excluded: chain D residue 101 SER Chi-restraints excluded: chain D residue 120 THR Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 129 LEU Chi-restraints excluded: chain D residue 162 LEU Chi-restraints excluded: chain D residue 164 LEU Chi-restraints excluded: chain D residue 187 GLU Chi-restraints excluded: chain D residue 239 ILE Chi-restraints excluded: chain D residue 255 ILE Chi-restraints excluded: chain D residue 310 ASN Chi-restraints excluded: chain D residue 446 LEU Chi-restraints excluded: chain D residue 475 LEU Chi-restraints excluded: chain D residue 533 ASP Chi-restraints excluded: chain D residue 538 LEU Chi-restraints excluded: chain D residue 575 ASP Chi-restraints excluded: chain D residue 664 THR Chi-restraints excluded: chain D residue 682 ASP Chi-restraints excluded: chain D residue 684 ASP Chi-restraints excluded: chain D residue 696 ILE Chi-restraints excluded: chain D residue 734 LEU Chi-restraints excluded: chain D residue 763 GLU Chi-restraints excluded: chain D residue 778 LEU Chi-restraints excluded: chain D residue 802 ILE Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 926 LEU Chi-restraints excluded: chain D residue 940 GLU Chi-restraints excluded: chain D residue 965 ASP Chi-restraints excluded: chain D residue 1037 LEU Chi-restraints excluded: chain D residue 1039 TYR Chi-restraints excluded: chain D residue 1050 ARG Chi-restraints excluded: chain D residue 1072 ASP Chi-restraints excluded: chain D residue 1084 SER Chi-restraints excluded: chain D residue 1111 ILE Chi-restraints excluded: chain D residue 1142 SER Chi-restraints excluded: chain D residue 1158 ILE Chi-restraints excluded: chain D residue 1169 LEU Chi-restraints excluded: chain D residue 1173 GLU Chi-restraints excluded: chain D residue 1221 ILE Chi-restraints excluded: chain D residue 1275 SER Chi-restraints excluded: chain D residue 1283 SER Chi-restraints excluded: chain D residue 1302 VAL Chi-restraints excluded: chain D residue 1309 ASP Chi-restraints excluded: chain D residue 1322 TYR Chi-restraints excluded: chain D residue 1341 ASN Chi-restraints excluded: chain D residue 1423 LEU Chi-restraints excluded: chain D residue 1428 THR Chi-restraints excluded: chain D residue 1473 MET Chi-restraints excluded: chain D residue 1561 ASP Chi-restraints excluded: chain D residue 1585 THR Chi-restraints excluded: chain D residue 1614 VAL Chi-restraints excluded: chain D residue 1689 THR Chi-restraints excluded: chain D residue 1707 VAL Chi-restraints excluded: chain D residue 1846 MET Chi-restraints excluded: chain D residue 1876 LEU Chi-restraints excluded: chain D residue 1889 LEU Chi-restraints excluded: chain D residue 1952 ILE Chi-restraints excluded: chain D residue 1976 ILE Chi-restraints excluded: chain D residue 2050 GLU Chi-restraints excluded: chain D residue 2086 GLU Chi-restraints excluded: chain D residue 2126 THR Chi-restraints excluded: chain D residue 2172 MET Chi-restraints excluded: chain D residue 2174 THR Chi-restraints excluded: chain D residue 2207 ASP Chi-restraints excluded: chain D residue 2213 LEU Chi-restraints excluded: chain D residue 2288 SER Chi-restraints excluded: chain D residue 2305 LEU Chi-restraints excluded: chain D residue 2331 VAL Chi-restraints excluded: chain D residue 2337 LEU Chi-restraints excluded: chain D residue 2452 HIS Chi-restraints excluded: chain E residue 147 SER Chi-restraints excluded: chain E residue 150 LEU Chi-restraints excluded: chain E residue 247 LEU Chi-restraints excluded: chain E residue 255 ILE Chi-restraints excluded: chain E residue 295 GLN Chi-restraints excluded: chain E residue 414 LEU Chi-restraints excluded: chain E residue 491 HIS Chi-restraints excluded: chain E residue 572 ASP Chi-restraints excluded: chain E residue 593 LEU Chi-restraints excluded: chain E residue 616 LYS Chi-restraints excluded: chain E residue 664 THR Chi-restraints excluded: chain E residue 742 SER Chi-restraints excluded: chain E residue 763 GLU Chi-restraints excluded: chain E residue 768 SER Chi-restraints excluded: chain E residue 802 ILE Chi-restraints excluded: chain E residue 841 LEU Chi-restraints excluded: chain E residue 847 LEU Chi-restraints excluded: chain E residue 921 VAL Chi-restraints excluded: chain E residue 923 THR Chi-restraints excluded: chain E residue 934 LEU Chi-restraints excluded: chain E residue 1037 LEU Chi-restraints excluded: chain E residue 1057 MET Chi-restraints excluded: chain E residue 1080 SER Chi-restraints excluded: chain E residue 1083 THR Chi-restraints excluded: chain E residue 1088 VAL Chi-restraints excluded: chain E residue 1120 GLU Chi-restraints excluded: chain E residue 1126 VAL Chi-restraints excluded: chain E residue 1248 MET Chi-restraints excluded: chain E residue 1346 SER Chi-restraints excluded: chain E residue 1360 ILE Chi-restraints excluded: chain E residue 1374 LEU Chi-restraints excluded: chain E residue 1423 LEU Chi-restraints excluded: chain E residue 1446 THR Chi-restraints excluded: chain E residue 1484 SER Chi-restraints excluded: chain E residue 1526 ASP Chi-restraints excluded: chain E residue 1548 SER Chi-restraints excluded: chain E residue 1552 ASP Chi-restraints excluded: chain E residue 1575 THR Chi-restraints excluded: chain E residue 1579 SER Chi-restraints excluded: chain E residue 1660 TRP Chi-restraints excluded: chain E residue 1662 LYS Chi-restraints excluded: chain E residue 1673 SER Chi-restraints excluded: chain E residue 1685 ASN Chi-restraints excluded: chain E residue 1739 SER Chi-restraints excluded: chain E residue 1751 ASN Chi-restraints excluded: chain E residue 1752 ASN Chi-restraints excluded: chain E residue 1856 THR Chi-restraints excluded: chain E residue 1888 HIS Chi-restraints excluded: chain E residue 1889 LEU Chi-restraints excluded: chain E residue 1912 ASP Chi-restraints excluded: chain E residue 1949 LEU Chi-restraints excluded: chain E residue 1977 ASP Chi-restraints excluded: chain E residue 1995 LEU Chi-restraints excluded: chain E residue 2015 SER Chi-restraints excluded: chain E residue 2056 LEU Chi-restraints excluded: chain E residue 2077 GLU Chi-restraints excluded: chain E residue 2168 SER Chi-restraints excluded: chain E residue 2175 GLU Chi-restraints excluded: chain E residue 2179 ILE Chi-restraints excluded: chain E residue 2205 GLN Chi-restraints excluded: chain E residue 2237 GLN Chi-restraints excluded: chain E residue 2304 LEU Chi-restraints excluded: chain E residue 2359 LYS Chi-restraints excluded: chain E residue 2419 LEU Chi-restraints excluded: chain F residue 34 ASP Chi-restraints excluded: chain F residue 40 SER Chi-restraints excluded: chain F residue 57 LEU Chi-restraints excluded: chain F residue 105 VAL Chi-restraints excluded: chain F residue 279 THR Chi-restraints excluded: chain F residue 308 VAL Chi-restraints excluded: chain F residue 385 ASP Chi-restraints excluded: chain F residue 387 LEU Chi-restraints excluded: chain F residue 438 MET Chi-restraints excluded: chain F residue 471 LEU Chi-restraints excluded: chain F residue 492 LEU Chi-restraints excluded: chain F residue 546 LEU Chi-restraints excluded: chain F residue 615 LEU Chi-restraints excluded: chain F residue 616 ASP Chi-restraints excluded: chain F residue 672 VAL Chi-restraints excluded: chain F residue 681 HIS Chi-restraints excluded: chain F residue 693 ASN Chi-restraints excluded: chain F residue 700 ASN Chi-restraints excluded: chain F residue 751 THR Chi-restraints excluded: chain F residue 821 LEU Chi-restraints excluded: chain F residue 885 VAL Chi-restraints excluded: chain F residue 908 VAL Chi-restraints excluded: chain F residue 913 VAL Chi-restraints excluded: chain F residue 914 VAL Chi-restraints excluded: chain F residue 946 LYS Chi-restraints excluded: chain F residue 949 SER Chi-restraints excluded: chain F residue 1097 LEU Chi-restraints excluded: chain F residue 1149 THR Chi-restraints excluded: chain F residue 1162 VAL Chi-restraints excluded: chain F residue 1253 VAL Chi-restraints excluded: chain F residue 1430 VAL Chi-restraints excluded: chain F residue 1451 LEU Chi-restraints excluded: chain F residue 1493 THR Chi-restraints excluded: chain F residue 1568 THR Chi-restraints excluded: chain F residue 1587 LEU Chi-restraints excluded: chain F residue 1691 VAL Chi-restraints excluded: chain F residue 1772 THR Chi-restraints excluded: chain F residue 2044 ASP Chi-restraints excluded: chain F residue 2057 LEU Chi-restraints excluded: chain F residue 2153 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1419 random chunks: chunk 846 optimal weight: 8.9990 chunk 546 optimal weight: 4.9990 chunk 816 optimal weight: 4.9990 chunk 411 optimal weight: 3.9990 chunk 268 optimal weight: 3.9990 chunk 264 optimal weight: 2.9990 chunk 869 optimal weight: 7.9990 chunk 931 optimal weight: 2.9990 chunk 676 optimal weight: 1.9990 chunk 127 optimal weight: 2.9990 chunk 1075 optimal weight: 2.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 75 GLN A 398 ASN ** A 465 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 511 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 669 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 701 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 761 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 767 HIS A 858 HIS ** A 892 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1036 GLN A1253 GLN A1815 GLN ** A1888 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1972 HIS ** A2004 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2205 GLN B 505 GLN ** B 650 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 701 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 932 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1087 GLN ** B1252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1462 ASN ** B1469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1847 HIS ** B1973 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2237 GLN ** B2414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 361 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 857 GLN C 875 ASN ** C 998 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1090 ASN ** C1667 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1888 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1916 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1958 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2032 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C2059 GLN ** C2233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2452 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 222 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 709 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1240 GLN D1361 HIS ** D1752 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1888 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 505 GLN ** E 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 669 ASN ** E 879 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1062 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1304 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1509 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1667 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1752 ASN ** F 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 475 HIS ** F 786 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 796 ASN ** F 980 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 989 GLN ** F1049 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F1143 GLN ** F1250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F1526 GLN ** F1530 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F1912 ASN Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8287 moved from start: 0.5841 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.091 115408 Z= 0.385 Angle : 0.708 14.089 156854 Z= 0.361 Chirality : 0.044 0.280 17324 Planarity : 0.005 0.139 20447 Dihedral : 4.720 36.303 15540 Min Nonbonded Distance : 2.062 Molprobity Statistics. All-atom Clashscore : 18.00 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.52 % Favored : 96.37 % Rotamer: Outliers : 4.01 % Allowed : 18.39 % Favored : 77.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.72 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.65 (0.07), residues: 14197 helix: 1.34 (0.07), residues: 5718 sheet: 0.40 (0.10), residues: 2635 loop : -0.38 (0.08), residues: 5844 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.002 TRP A1144 HIS 0.018 0.002 HIS D1888 PHE 0.039 0.002 PHE C 937 TYR 0.039 0.002 TYR C2301 ARG 0.012 0.001 ARG D1050 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28394 Ramachandran restraints generated. 14197 Oldfield, 0 Emsley, 14197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28394 Ramachandran restraints generated. 14197 Oldfield, 0 Emsley, 14197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2453 residues out of total 12188 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 489 poor density : 1964 time to evaluate : 9.413 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 137 TYR cc_start: 0.8357 (t80) cc_final: 0.8041 (t80) REVERT: A 209 GLU cc_start: 0.8321 (tp30) cc_final: 0.7825 (tp30) REVERT: A 243 ILE cc_start: 0.8661 (mt) cc_final: 0.8456 (mt) REVERT: A 341 MET cc_start: 0.8947 (pmm) cc_final: 0.8532 (pmm) REVERT: A 382 GLU cc_start: 0.8884 (mt-10) cc_final: 0.8633 (mp0) REVERT: A 389 ILE cc_start: 0.8861 (mm) cc_final: 0.8553 (tt) REVERT: A 592 LYS cc_start: 0.9125 (tptp) cc_final: 0.8727 (tptp) REVERT: A 672 ASP cc_start: 0.8022 (OUTLIER) cc_final: 0.7346 (t0) REVERT: A 806 ARG cc_start: 0.9023 (ttm-80) cc_final: 0.8491 (ttp80) REVERT: A 916 GLU cc_start: 0.8868 (mt-10) cc_final: 0.8387 (pp20) REVERT: A 968 TYR cc_start: 0.8208 (t80) cc_final: 0.7896 (t80) REVERT: A 972 LEU cc_start: 0.9217 (mt) cc_final: 0.8828 (mp) REVERT: A 976 GLN cc_start: 0.8465 (mt0) cc_final: 0.8249 (mt0) REVERT: A 1031 TRP cc_start: 0.8204 (t60) cc_final: 0.7672 (t60) REVERT: A 1056 MET cc_start: 0.8167 (mtm) cc_final: 0.7880 (mtm) REVERT: A 1127 ASP cc_start: 0.8660 (t0) cc_final: 0.8195 (t0) REVERT: A 1435 GLU cc_start: 0.8555 (tt0) cc_final: 0.8095 (tm-30) REVERT: A 1473 MET cc_start: 0.8212 (ttt) cc_final: 0.7917 (tmt) REVERT: A 1507 LYS cc_start: 0.7650 (mttp) cc_final: 0.7194 (mttp) REVERT: A 1595 TYR cc_start: 0.8581 (p90) cc_final: 0.8204 (p90) REVERT: A 1680 GLN cc_start: 0.8126 (mm-40) cc_final: 0.7837 (mp10) REVERT: A 1681 LEU cc_start: 0.9126 (OUTLIER) cc_final: 0.8778 (tp) REVERT: A 1729 ASP cc_start: 0.8713 (p0) cc_final: 0.8512 (p0) REVERT: A 1786 GLU cc_start: 0.7542 (OUTLIER) cc_final: 0.6708 (mm-30) REVERT: A 1815 GLN cc_start: 0.7917 (OUTLIER) cc_final: 0.6862 (mm-40) REVERT: A 1842 GLN cc_start: 0.8120 (mt0) cc_final: 0.7867 (mm-40) REVERT: A 1954 GLU cc_start: 0.7905 (tp30) cc_final: 0.7560 (tp30) REVERT: A 1973 ASN cc_start: 0.8626 (t0) cc_final: 0.8280 (t0) REVERT: A 1993 LYS cc_start: 0.8105 (mttt) cc_final: 0.7685 (tttt) REVERT: A 2165 MET cc_start: 0.8308 (mtm) cc_final: 0.7879 (mmm) REVERT: A 2172 MET cc_start: 0.8255 (mtp) cc_final: 0.7879 (mtp) REVERT: A 2185 TYR cc_start: 0.8462 (m-10) cc_final: 0.8212 (m-80) REVERT: A 2280 TYR cc_start: 0.9334 (t80) cc_final: 0.9124 (t80) REVERT: A 2311 MET cc_start: 0.8912 (tpt) cc_final: 0.8695 (tpt) REVERT: A 2341 TYR cc_start: 0.9058 (m-10) cc_final: 0.8481 (m-10) REVERT: B 159 LEU cc_start: 0.9402 (pt) cc_final: 0.9192 (pp) REVERT: B 230 LEU cc_start: 0.9261 (mt) cc_final: 0.8867 (mp) REVERT: B 337 ASN cc_start: 0.7136 (m-40) cc_final: 0.6748 (m110) REVERT: B 519 PHE cc_start: 0.8531 (m-80) cc_final: 0.8242 (m-10) REVERT: B 561 SER cc_start: 0.9327 (m) cc_final: 0.8959 (p) REVERT: B 728 GLU cc_start: 0.8626 (mm-30) cc_final: 0.8155 (tp30) REVERT: B 769 THR cc_start: 0.8621 (OUTLIER) cc_final: 0.8350 (p) REVERT: B 1009 ASN cc_start: 0.8533 (t0) cc_final: 0.8017 (t0) REVERT: B 1205 TYR cc_start: 0.7744 (m-80) cc_final: 0.7303 (m-80) REVERT: B 1236 CYS cc_start: 0.8137 (t) cc_final: 0.7845 (p) REVERT: B 1378 TYR cc_start: 0.8819 (m-80) cc_final: 0.8283 (m-80) REVERT: B 1384 LYS cc_start: 0.8094 (tppt) cc_final: 0.7647 (tppt) REVERT: B 1465 ASP cc_start: 0.9349 (t0) cc_final: 0.8908 (p0) REVERT: B 1627 MET cc_start: 0.7920 (ttp) cc_final: 0.7627 (tmm) REVERT: B 1677 TYR cc_start: 0.8454 (t80) cc_final: 0.8015 (t80) REVERT: B 1961 GLN cc_start: 0.8891 (pm20) cc_final: 0.8680 (pm20) REVERT: B 1993 LYS cc_start: 0.8751 (tptp) cc_final: 0.8274 (mtmt) REVERT: B 2094 SER cc_start: 0.9382 (OUTLIER) cc_final: 0.9120 (m) REVERT: B 2144 ILE cc_start: 0.8505 (OUTLIER) cc_final: 0.8257 (mp) REVERT: B 2172 MET cc_start: 0.8442 (ptp) cc_final: 0.8224 (ptp) REVERT: B 2183 GLU cc_start: 0.8722 (mm-30) cc_final: 0.8143 (mm-30) REVERT: B 2191 GLU cc_start: 0.8036 (tp30) cc_final: 0.7603 (tp30) REVERT: B 2192 TRP cc_start: 0.8638 (m-10) cc_final: 0.8328 (m-10) REVERT: B 2210 LEU cc_start: 0.9591 (OUTLIER) cc_final: 0.9353 (mp) REVERT: B 2318 GLU cc_start: 0.8501 (tm-30) cc_final: 0.8002 (tm-30) REVERT: B 2319 ASP cc_start: 0.8231 (t70) cc_final: 0.7830 (t0) REVERT: B 2332 GLU cc_start: 0.7997 (tm-30) cc_final: 0.7451 (tm-30) REVERT: C 75 GLN cc_start: 0.7429 (tm-30) cc_final: 0.6984 (pt0) REVERT: C 139 ASP cc_start: 0.7581 (m-30) cc_final: 0.7039 (m-30) REVERT: C 263 LEU cc_start: 0.9454 (OUTLIER) cc_final: 0.9174 (mm) REVERT: C 295 GLN cc_start: 0.9080 (mt0) cc_final: 0.8683 (mt0) REVERT: C 313 LEU cc_start: 0.8686 (tp) cc_final: 0.8475 (pp) REVERT: C 341 MET cc_start: 0.8866 (ppp) cc_final: 0.8246 (ppp) REVERT: C 518 LEU cc_start: 0.9238 (tp) cc_final: 0.8977 (tp) REVERT: C 572 ASP cc_start: 0.8130 (m-30) cc_final: 0.7847 (t0) REVERT: C 702 LEU cc_start: 0.7817 (OUTLIER) cc_final: 0.7591 (tp) REVERT: C 705 GLU cc_start: 0.8905 (pm20) cc_final: 0.8624 (pp20) REVERT: C 1057 MET cc_start: 0.8829 (tpt) cc_final: 0.8608 (tpt) REVERT: C 1079 MET cc_start: 0.7969 (mmm) cc_final: 0.7661 (mmp) REVERT: C 1097 TYR cc_start: 0.8675 (t80) cc_final: 0.8237 (t80) REVERT: C 1419 GLN cc_start: 0.7585 (OUTLIER) cc_final: 0.7339 (mp10) REVERT: C 1438 ILE cc_start: 0.9474 (mt) cc_final: 0.9209 (tp) REVERT: C 1463 LYS cc_start: 0.8854 (tptt) cc_final: 0.8554 (tptm) REVERT: C 1465 ASP cc_start: 0.9015 (m-30) cc_final: 0.8148 (t70) REVERT: C 1507 LYS cc_start: 0.8417 (mttt) cc_final: 0.8063 (mttp) REVERT: C 1613 LEU cc_start: 0.9196 (tp) cc_final: 0.8901 (tt) REVERT: C 1627 MET cc_start: 0.8883 (OUTLIER) cc_final: 0.8380 (tpp) REVERT: C 1869 ARG cc_start: 0.8530 (tpp80) cc_final: 0.7626 (mtt180) REVERT: C 1876 LEU cc_start: 0.8776 (mm) cc_final: 0.8452 (mt) REVERT: C 1956 MET cc_start: 0.8856 (mmm) cc_final: 0.8568 (mmt) REVERT: C 1963 LEU cc_start: 0.9226 (mm) cc_final: 0.8876 (mm) REVERT: C 2046 ARG cc_start: 0.8445 (mmm160) cc_final: 0.7908 (mmm160) REVERT: C 2183 GLU cc_start: 0.8343 (mm-30) cc_final: 0.7521 (tp30) REVERT: C 2223 GLN cc_start: 0.8737 (tp-100) cc_final: 0.8505 (tp-100) REVERT: C 2232 GLU cc_start: 0.9025 (tm-30) cc_final: 0.8816 (tm-30) REVERT: C 2242 GLN cc_start: 0.8509 (OUTLIER) cc_final: 0.8072 (mp10) REVERT: C 2462 LEU cc_start: 0.8271 (tp) cc_final: 0.8018 (pt) REVERT: D 122 LEU cc_start: 0.9326 (OUTLIER) cc_final: 0.9031 (mm) REVERT: D 187 GLU cc_start: 0.9190 (OUTLIER) cc_final: 0.8774 (tp30) REVERT: D 246 GLU cc_start: 0.8689 (mm-30) cc_final: 0.8277 (mt-10) REVERT: D 299 LYS cc_start: 0.8897 (mmmm) cc_final: 0.8454 (mmmt) REVERT: D 344 GLU cc_start: 0.8645 (mt-10) cc_final: 0.8310 (mp0) REVERT: D 374 ASP cc_start: 0.8667 (m-30) cc_final: 0.8149 (t70) REVERT: D 525 ASN cc_start: 0.8194 (m-40) cc_final: 0.7643 (p0) REVERT: D 552 LYS cc_start: 0.9032 (mtmt) cc_final: 0.8362 (mtpt) REVERT: D 625 LYS cc_start: 0.9358 (mppt) cc_final: 0.9034 (tptt) REVERT: D 812 ASN cc_start: 0.8826 (m-40) cc_final: 0.8574 (t0) REVERT: D 1007 ASN cc_start: 0.8125 (m-40) cc_final: 0.7795 (m-40) REVERT: D 1039 TYR cc_start: 0.8071 (OUTLIER) cc_final: 0.7840 (t80) REVERT: D 1055 LYS cc_start: 0.8838 (mmtp) cc_final: 0.8589 (mtpt) REVERT: D 1079 MET cc_start: 0.8687 (mmm) cc_final: 0.8289 (mmm) REVERT: D 1093 VAL cc_start: 0.9209 (t) cc_final: 0.8882 (p) REVERT: D 1148 ASP cc_start: 0.7794 (t0) cc_final: 0.7537 (t0) REVERT: D 1466 ASP cc_start: 0.9122 (m-30) cc_final: 0.8581 (m-30) REVERT: D 1525 PHE cc_start: 0.7906 (m-10) cc_final: 0.7404 (m-10) REVERT: D 1538 ASP cc_start: 0.8355 (t0) cc_final: 0.7998 (t0) REVERT: D 1706 LYS cc_start: 0.8654 (tttt) cc_final: 0.8228 (tttm) REVERT: D 1750 LEU cc_start: 0.8605 (mm) cc_final: 0.8200 (mp) REVERT: D 1777 MET cc_start: 0.9179 (tpp) cc_final: 0.8919 (mmt) REVERT: D 1830 ASP cc_start: 0.7899 (t0) cc_final: 0.7031 (p0) REVERT: D 1842 GLN cc_start: 0.8823 (mt0) cc_final: 0.8347 (mm-40) REVERT: D 1855 ARG cc_start: 0.8795 (mmp80) cc_final: 0.8334 (mmm160) REVERT: D 1858 ASP cc_start: 0.8319 (m-30) cc_final: 0.7892 (m-30) REVERT: D 1961 GLN cc_start: 0.9080 (mt0) cc_final: 0.8180 (tm-30) REVERT: D 1974 LEU cc_start: 0.8402 (mt) cc_final: 0.7979 (tp) REVERT: D 1993 LYS cc_start: 0.8482 (mttt) cc_final: 0.8233 (tptp) REVERT: D 2086 GLU cc_start: 0.7789 (OUTLIER) cc_final: 0.7456 (mt-10) REVERT: D 2104 ASP cc_start: 0.8332 (m-30) cc_final: 0.7701 (p0) REVERT: D 2105 GLU cc_start: 0.8300 (mm-30) cc_final: 0.7744 (mm-30) REVERT: D 2248 GLN cc_start: 0.8451 (OUTLIER) cc_final: 0.8170 (tt0) REVERT: E 144 ASP cc_start: 0.8249 (p0) cc_final: 0.7804 (t70) REVERT: E 150 LEU cc_start: 0.8427 (OUTLIER) cc_final: 0.7954 (mp) REVERT: E 155 MET cc_start: 0.8979 (tmm) cc_final: 0.8248 (tmm) REVERT: E 255 ILE cc_start: 0.8386 (OUTLIER) cc_final: 0.8080 (mm) REVERT: E 407 GLU cc_start: 0.8790 (tt0) cc_final: 0.8527 (tt0) REVERT: E 499 CYS cc_start: 0.9074 (m) cc_final: 0.8817 (m) REVERT: E 510 ASN cc_start: 0.8274 (p0) cc_final: 0.7811 (p0) REVERT: E 561 SER cc_start: 0.9550 (m) cc_final: 0.9218 (p) REVERT: E 596 ASP cc_start: 0.8539 (t70) cc_final: 0.8154 (t0) REVERT: E 655 THR cc_start: 0.9287 (p) cc_final: 0.9048 (t) REVERT: E 705 GLU cc_start: 0.8493 (pp20) cc_final: 0.7367 (mt-10) REVERT: E 725 MET cc_start: 0.8745 (tpp) cc_final: 0.8439 (mtt) REVERT: E 785 MET cc_start: 0.8370 (mmm) cc_final: 0.7992 (mmt) REVERT: E 803 MET cc_start: 0.9047 (tmm) cc_final: 0.8795 (tmm) REVERT: E 1055 LYS cc_start: 0.8378 (mmtt) cc_final: 0.7946 (mtmt) REVERT: E 1148 ASP cc_start: 0.7939 (p0) cc_final: 0.7389 (p0) REVERT: E 1272 ASP cc_start: 0.8197 (p0) cc_final: 0.7961 (p0) REVERT: E 1361 HIS cc_start: 0.7919 (m90) cc_final: 0.7591 (m-70) REVERT: E 1642 TYR cc_start: 0.7644 (m-80) cc_final: 0.6524 (m-80) REVERT: E 1756 GLU cc_start: 0.9054 (tp30) cc_final: 0.8688 (tp30) REVERT: E 1874 ASP cc_start: 0.8191 (m-30) cc_final: 0.7282 (t70) REVERT: E 1881 MET cc_start: 0.8987 (tmm) cc_final: 0.8538 (tmm) REVERT: E 1957 MET cc_start: 0.8194 (mmm) cc_final: 0.7937 (mmm) REVERT: E 1965 GLN cc_start: 0.8837 (tp40) cc_final: 0.8553 (tp-100) REVERT: E 1974 LEU cc_start: 0.8709 (mp) cc_final: 0.8217 (mt) REVERT: E 2125 THR cc_start: 0.9056 (t) cc_final: 0.8798 (m) REVERT: E 2167 PHE cc_start: 0.8293 (t80) cc_final: 0.8023 (t80) REVERT: E 2172 MET cc_start: 0.8647 (mtt) cc_final: 0.8354 (mtp) REVERT: E 2181 GLN cc_start: 0.8322 (tp40) cc_final: 0.7952 (tt0) REVERT: E 2183 GLU cc_start: 0.8097 (OUTLIER) cc_final: 0.7692 (mm-30) REVERT: E 2200 GLU cc_start: 0.8684 (tm-30) cc_final: 0.8220 (tm-30) REVERT: E 2355 GLN cc_start: 0.8194 (tm-30) cc_final: 0.7871 (tm-30) REVERT: F 7 PHE cc_start: 0.5445 (m-80) cc_final: 0.4208 (t80) REVERT: F 92 GLU cc_start: 0.8765 (pm20) cc_final: 0.8381 (mp0) REVERT: F 177 ASN cc_start: 0.8841 (t0) cc_final: 0.8390 (t0) REVERT: F 215 ASP cc_start: 0.8426 (m-30) cc_final: 0.8070 (m-30) REVERT: F 231 ILE cc_start: 0.9402 (mt) cc_final: 0.9094 (tt) REVERT: F 329 LEU cc_start: 0.9094 (tp) cc_final: 0.8677 (mt) REVERT: F 334 ILE cc_start: 0.9312 (mt) cc_final: 0.9093 (tp) REVERT: F 490 ASN cc_start: 0.8790 (p0) cc_final: 0.8426 (p0) REVERT: F 492 LEU cc_start: 0.8840 (OUTLIER) cc_final: 0.8612 (mm) REVERT: F 530 ASP cc_start: 0.8331 (p0) cc_final: 0.7648 (p0) REVERT: F 625 TYR cc_start: 0.7886 (t80) cc_final: 0.7219 (t80) REVERT: F 914 VAL cc_start: 0.9205 (OUTLIER) cc_final: 0.8969 (m) REVERT: F 1215 GLU cc_start: 0.8990 (mt-10) cc_final: 0.8505 (mm-30) REVERT: F 1257 GLU cc_start: 0.8488 (OUTLIER) cc_final: 0.7409 (mp0) REVERT: F 1331 TYR cc_start: 0.6920 (m-80) cc_final: 0.6680 (m-80) REVERT: F 1353 LEU cc_start: 0.9366 (OUTLIER) cc_final: 0.9078 (mm) REVERT: F 1363 MET cc_start: 0.7540 (mmp) cc_final: 0.6258 (mmm) REVERT: F 1400 ARG cc_start: 0.7971 (mtt180) cc_final: 0.7656 (mtt-85) REVERT: F 1627 GLU cc_start: 0.9380 (mt-10) cc_final: 0.9150 (mm-30) REVERT: F 1696 LEU cc_start: 0.8926 (mp) cc_final: 0.8508 (tp) REVERT: F 1704 LEU cc_start: 0.9182 (mp) cc_final: 0.8960 (mp) REVERT: F 1769 ASP cc_start: 0.9192 (m-30) cc_final: 0.8435 (t0) REVERT: F 1898 GLN cc_start: 0.8941 (tm-30) cc_final: 0.8735 (tm-30) REVERT: F 1966 ASN cc_start: 0.8545 (m-40) cc_final: 0.8205 (m110) REVERT: F 2039 SER cc_start: 0.8061 (t) cc_final: 0.7686 (p) REVERT: F 2045 ILE cc_start: 0.8540 (OUTLIER) cc_final: 0.8331 (tp) outliers start: 489 outliers final: 378 residues processed: 2288 average time/residue: 0.9118 time to fit residues: 3722.1679 Evaluate side-chains 2263 residues out of total 12188 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 404 poor density : 1859 time to evaluate : 9.738 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 109 VAL Chi-restraints excluded: chain A residue 121 GLU Chi-restraints excluded: chain A residue 122 LEU Chi-restraints excluded: chain A residue 147 SER Chi-restraints excluded: chain A residue 150 LEU Chi-restraints excluded: chain A residue 161 THR Chi-restraints excluded: chain A residue 162 LEU Chi-restraints excluded: chain A residue 169 LEU Chi-restraints excluded: chain A residue 227 ILE Chi-restraints excluded: chain A residue 301 SER Chi-restraints excluded: chain A residue 398 ASN Chi-restraints excluded: chain A residue 427 THR Chi-restraints excluded: chain A residue 428 VAL Chi-restraints excluded: chain A residue 457 LEU Chi-restraints excluded: chain A residue 473 ASP Chi-restraints excluded: chain A residue 498 LEU Chi-restraints excluded: chain A residue 514 GLN Chi-restraints excluded: chain A residue 521 THR Chi-restraints excluded: chain A residue 525 ASN Chi-restraints excluded: chain A residue 559 ASP Chi-restraints excluded: chain A residue 579 LYS Chi-restraints excluded: chain A residue 603 ASP Chi-restraints excluded: chain A residue 672 ASP Chi-restraints excluded: chain A residue 688 LEU Chi-restraints excluded: chain A residue 699 THR Chi-restraints excluded: chain A residue 722 ASP Chi-restraints excluded: chain A residue 802 ILE Chi-restraints excluded: chain A residue 858 HIS Chi-restraints excluded: chain A residue 881 VAL Chi-restraints excluded: chain A residue 892 GLN Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 983 THR Chi-restraints excluded: chain A residue 995 LEU Chi-restraints excluded: chain A residue 1034 VAL Chi-restraints excluded: chain A residue 1074 VAL Chi-restraints excluded: chain A residue 1108 THR Chi-restraints excluded: chain A residue 1161 VAL Chi-restraints excluded: chain A residue 1162 ILE Chi-restraints excluded: chain A residue 1170 LEU Chi-restraints excluded: chain A residue 1193 ASP Chi-restraints excluded: chain A residue 1217 VAL Chi-restraints excluded: chain A residue 1247 VAL Chi-restraints excluded: chain A residue 1283 SER Chi-restraints excluded: chain A residue 1295 ASP Chi-restraints excluded: chain A residue 1332 VAL Chi-restraints excluded: chain A residue 1359 ILE Chi-restraints excluded: chain A residue 1389 THR Chi-restraints excluded: chain A residue 1397 ASN Chi-restraints excluded: chain A residue 1446 THR Chi-restraints excluded: chain A residue 1465 ASP Chi-restraints excluded: chain A residue 1498 VAL Chi-restraints excluded: chain A residue 1522 SER Chi-restraints excluded: chain A residue 1526 ASP Chi-restraints excluded: chain A residue 1561 ASP Chi-restraints excluded: chain A residue 1605 LEU Chi-restraints excluded: chain A residue 1646 VAL Chi-restraints excluded: chain A residue 1681 LEU Chi-restraints excluded: chain A residue 1683 ASP Chi-restraints excluded: chain A residue 1707 VAL Chi-restraints excluded: chain A residue 1726 VAL Chi-restraints excluded: chain A residue 1732 ILE Chi-restraints excluded: chain A residue 1758 MET Chi-restraints excluded: chain A residue 1775 THR Chi-restraints excluded: chain A residue 1777 MET Chi-restraints excluded: chain A residue 1786 GLU Chi-restraints excluded: chain A residue 1799 VAL Chi-restraints excluded: chain A residue 1815 GLN Chi-restraints excluded: chain A residue 1857 LEU Chi-restraints excluded: chain A residue 1859 LEU Chi-restraints excluded: chain A residue 1871 LEU Chi-restraints excluded: chain A residue 1900 THR Chi-restraints excluded: chain A residue 2002 THR Chi-restraints excluded: chain A residue 2016 LEU Chi-restraints excluded: chain A residue 2023 LEU Chi-restraints excluded: chain A residue 2052 LEU Chi-restraints excluded: chain A residue 2073 LYS Chi-restraints excluded: chain A residue 2131 SER Chi-restraints excluded: chain A residue 2141 VAL Chi-restraints excluded: chain A residue 2164 VAL Chi-restraints excluded: chain A residue 2166 GLU Chi-restraints excluded: chain A residue 2184 THR Chi-restraints excluded: chain A residue 2325 ASP Chi-restraints excluded: chain A residue 2477 ILE Chi-restraints excluded: chain A residue 2481 THR Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 207 VAL Chi-restraints excluded: chain B residue 250 ILE Chi-restraints excluded: chain B residue 255 ILE Chi-restraints excluded: chain B residue 295 GLN Chi-restraints excluded: chain B residue 378 LEU Chi-restraints excluded: chain B residue 427 THR Chi-restraints excluded: chain B residue 464 VAL Chi-restraints excluded: chain B residue 559 ASP Chi-restraints excluded: chain B residue 608 LEU Chi-restraints excluded: chain B residue 624 ASP Chi-restraints excluded: chain B residue 664 THR Chi-restraints excluded: chain B residue 707 VAL Chi-restraints excluded: chain B residue 712 LEU Chi-restraints excluded: chain B residue 769 THR Chi-restraints excluded: chain B residue 790 THR Chi-restraints excluded: chain B residue 802 ILE Chi-restraints excluded: chain B residue 934 LEU Chi-restraints excluded: chain B residue 948 THR Chi-restraints excluded: chain B residue 977 VAL Chi-restraints excluded: chain B residue 982 LYS Chi-restraints excluded: chain B residue 1012 VAL Chi-restraints excluded: chain B residue 1014 SER Chi-restraints excluded: chain B residue 1061 LEU Chi-restraints excluded: chain B residue 1067 SER Chi-restraints excluded: chain B residue 1072 ASP Chi-restraints excluded: chain B residue 1116 THR Chi-restraints excluded: chain B residue 1124 ARG Chi-restraints excluded: chain B residue 1132 ASN Chi-restraints excluded: chain B residue 1157 THR Chi-restraints excluded: chain B residue 1158 ILE Chi-restraints excluded: chain B residue 1229 ASN Chi-restraints excluded: chain B residue 1295 ASP Chi-restraints excluded: chain B residue 1316 VAL Chi-restraints excluded: chain B residue 1326 ASP Chi-restraints excluded: chain B residue 1347 SER Chi-restraints excluded: chain B residue 1357 LEU Chi-restraints excluded: chain B residue 1372 CYS Chi-restraints excluded: chain B residue 1398 SER Chi-restraints excluded: chain B residue 1446 THR Chi-restraints excluded: chain B residue 1454 ASP Chi-restraints excluded: chain B residue 1462 ASN Chi-restraints excluded: chain B residue 1552 ASP Chi-restraints excluded: chain B residue 1613 LEU Chi-restraints excluded: chain B residue 1663 LEU Chi-restraints excluded: chain B residue 1696 ASP Chi-restraints excluded: chain B residue 1729 ASP Chi-restraints excluded: chain B residue 1887 LEU Chi-restraints excluded: chain B residue 1892 ASP Chi-restraints excluded: chain B residue 1896 LEU Chi-restraints excluded: chain B residue 1952 ILE Chi-restraints excluded: chain B residue 1963 LEU Chi-restraints excluded: chain B residue 2002 THR Chi-restraints excluded: chain B residue 2030 VAL Chi-restraints excluded: chain B residue 2063 LEU Chi-restraints excluded: chain B residue 2086 GLU Chi-restraints excluded: chain B residue 2094 SER Chi-restraints excluded: chain B residue 2125 THR Chi-restraints excluded: chain B residue 2144 ILE Chi-restraints excluded: chain B residue 2210 LEU Chi-restraints excluded: chain B residue 2222 LEU Chi-restraints excluded: chain B residue 2273 CYS Chi-restraints excluded: chain B residue 2314 LEU Chi-restraints excluded: chain B residue 2385 THR Chi-restraints excluded: chain B residue 2428 ASP Chi-restraints excluded: chain B residue 2429 VAL Chi-restraints excluded: chain B residue 2433 LEU Chi-restraints excluded: chain B residue 2503 THR Chi-restraints excluded: chain B residue 2514 THR Chi-restraints excluded: chain C residue 158 GLU Chi-restraints excluded: chain C residue 198 THR Chi-restraints excluded: chain C residue 224 SER Chi-restraints excluded: chain C residue 244 SER Chi-restraints excluded: chain C residue 263 LEU Chi-restraints excluded: chain C residue 297 ILE Chi-restraints excluded: chain C residue 315 THR Chi-restraints excluded: chain C residue 378 LEU Chi-restraints excluded: chain C residue 394 ASN Chi-restraints excluded: chain C residue 452 LEU Chi-restraints excluded: chain C residue 473 ASP Chi-restraints excluded: chain C residue 521 THR Chi-restraints excluded: chain C residue 558 ASP Chi-restraints excluded: chain C residue 560 VAL Chi-restraints excluded: chain C residue 700 LEU Chi-restraints excluded: chain C residue 702 LEU Chi-restraints excluded: chain C residue 722 ASP Chi-restraints excluded: chain C residue 768 SER Chi-restraints excluded: chain C residue 802 ILE Chi-restraints excluded: chain C residue 847 LEU Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 922 LEU Chi-restraints excluded: chain C residue 932 ASN Chi-restraints excluded: chain C residue 1014 SER Chi-restraints excluded: chain C residue 1067 SER Chi-restraints excluded: chain C residue 1072 ASP Chi-restraints excluded: chain C residue 1149 CYS Chi-restraints excluded: chain C residue 1228 LYS Chi-restraints excluded: chain C residue 1236 CYS Chi-restraints excluded: chain C residue 1419 GLN Chi-restraints excluded: chain C residue 1458 THR Chi-restraints excluded: chain C residue 1526 ASP Chi-restraints excluded: chain C residue 1543 ASN Chi-restraints excluded: chain C residue 1586 LEU Chi-restraints excluded: chain C residue 1627 MET Chi-restraints excluded: chain C residue 1647 ILE Chi-restraints excluded: chain C residue 1683 ASP Chi-restraints excluded: chain C residue 1702 ASP Chi-restraints excluded: chain C residue 1710 THR Chi-restraints excluded: chain C residue 1729 ASP Chi-restraints excluded: chain C residue 1754 SER Chi-restraints excluded: chain C residue 1775 THR Chi-restraints excluded: chain C residue 1796 LEU Chi-restraints excluded: chain C residue 1799 VAL Chi-restraints excluded: chain C residue 1818 VAL Chi-restraints excluded: chain C residue 1824 ASP Chi-restraints excluded: chain C residue 1830 ASP Chi-restraints excluded: chain C residue 1857 LEU Chi-restraints excluded: chain C residue 1912 ASP Chi-restraints excluded: chain C residue 2052 LEU Chi-restraints excluded: chain C residue 2141 VAL Chi-restraints excluded: chain C residue 2159 GLU Chi-restraints excluded: chain C residue 2203 LEU Chi-restraints excluded: chain C residue 2242 GLN Chi-restraints excluded: chain C residue 2287 ASP Chi-restraints excluded: chain C residue 2329 LEU Chi-restraints excluded: chain C residue 2337 LEU Chi-restraints excluded: chain C residue 2360 LEU Chi-restraints excluded: chain C residue 2441 LEU Chi-restraints excluded: chain D residue 101 SER Chi-restraints excluded: chain D residue 120 THR Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 129 LEU Chi-restraints excluded: chain D residue 164 LEU Chi-restraints excluded: chain D residue 187 GLU Chi-restraints excluded: chain D residue 255 ILE Chi-restraints excluded: chain D residue 310 ASN Chi-restraints excluded: chain D residue 446 LEU Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 533 ASP Chi-restraints excluded: chain D residue 575 ASP Chi-restraints excluded: chain D residue 608 LEU Chi-restraints excluded: chain D residue 664 THR Chi-restraints excluded: chain D residue 682 ASP Chi-restraints excluded: chain D residue 684 ASP Chi-restraints excluded: chain D residue 696 ILE Chi-restraints excluded: chain D residue 763 GLU Chi-restraints excluded: chain D residue 778 LEU Chi-restraints excluded: chain D residue 802 ILE Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 926 LEU Chi-restraints excluded: chain D residue 940 GLU Chi-restraints excluded: chain D residue 947 SER Chi-restraints excluded: chain D residue 965 ASP Chi-restraints excluded: chain D residue 1037 LEU Chi-restraints excluded: chain D residue 1039 TYR Chi-restraints excluded: chain D residue 1072 ASP Chi-restraints excluded: chain D residue 1084 SER Chi-restraints excluded: chain D residue 1111 ILE Chi-restraints excluded: chain D residue 1142 SER Chi-restraints excluded: chain D residue 1158 ILE Chi-restraints excluded: chain D residue 1169 LEU Chi-restraints excluded: chain D residue 1173 GLU Chi-restraints excluded: chain D residue 1221 ILE Chi-restraints excluded: chain D residue 1275 SER Chi-restraints excluded: chain D residue 1283 SER Chi-restraints excluded: chain D residue 1302 VAL Chi-restraints excluded: chain D residue 1309 ASP Chi-restraints excluded: chain D residue 1322 TYR Chi-restraints excluded: chain D residue 1357 LEU Chi-restraints excluded: chain D residue 1423 LEU Chi-restraints excluded: chain D residue 1428 THR Chi-restraints excluded: chain D residue 1438 ILE Chi-restraints excluded: chain D residue 1561 ASP Chi-restraints excluded: chain D residue 1585 THR Chi-restraints excluded: chain D residue 1632 ILE Chi-restraints excluded: chain D residue 1689 THR Chi-restraints excluded: chain D residue 1707 VAL Chi-restraints excluded: chain D residue 1790 ASP Chi-restraints excluded: chain D residue 1794 ARG Chi-restraints excluded: chain D residue 1846 MET Chi-restraints excluded: chain D residue 1876 LEU Chi-restraints excluded: chain D residue 1887 LEU Chi-restraints excluded: chain D residue 1889 LEU Chi-restraints excluded: chain D residue 1907 LEU Chi-restraints excluded: chain D residue 1952 ILE Chi-restraints excluded: chain D residue 1957 MET Chi-restraints excluded: chain D residue 1976 ILE Chi-restraints excluded: chain D residue 2050 GLU Chi-restraints excluded: chain D residue 2086 GLU Chi-restraints excluded: chain D residue 2126 THR Chi-restraints excluded: chain D residue 2164 VAL Chi-restraints excluded: chain D residue 2174 THR Chi-restraints excluded: chain D residue 2207 ASP Chi-restraints excluded: chain D residue 2213 LEU Chi-restraints excluded: chain D residue 2248 GLN Chi-restraints excluded: chain D residue 2288 SER Chi-restraints excluded: chain D residue 2305 LEU Chi-restraints excluded: chain D residue 2331 VAL Chi-restraints excluded: chain D residue 2337 LEU Chi-restraints excluded: chain D residue 2452 HIS Chi-restraints excluded: chain E residue 147 SER Chi-restraints excluded: chain E residue 150 LEU Chi-restraints excluded: chain E residue 247 LEU Chi-restraints excluded: chain E residue 255 ILE Chi-restraints excluded: chain E residue 288 LEU Chi-restraints excluded: chain E residue 295 GLN Chi-restraints excluded: chain E residue 378 LEU Chi-restraints excluded: chain E residue 414 LEU Chi-restraints excluded: chain E residue 491 HIS Chi-restraints excluded: chain E residue 521 THR Chi-restraints excluded: chain E residue 572 ASP Chi-restraints excluded: chain E residue 593 LEU Chi-restraints excluded: chain E residue 616 LYS Chi-restraints excluded: chain E residue 664 THR Chi-restraints excluded: chain E residue 711 VAL Chi-restraints excluded: chain E residue 742 SER Chi-restraints excluded: chain E residue 753 VAL Chi-restraints excluded: chain E residue 768 SER Chi-restraints excluded: chain E residue 802 ILE Chi-restraints excluded: chain E residue 841 LEU Chi-restraints excluded: chain E residue 847 LEU Chi-restraints excluded: chain E residue 921 VAL Chi-restraints excluded: chain E residue 923 THR Chi-restraints excluded: chain E residue 934 LEU Chi-restraints excluded: chain E residue 967 LEU Chi-restraints excluded: chain E residue 1037 LEU Chi-restraints excluded: chain E residue 1057 MET Chi-restraints excluded: chain E residue 1080 SER Chi-restraints excluded: chain E residue 1083 THR Chi-restraints excluded: chain E residue 1088 VAL Chi-restraints excluded: chain E residue 1126 VAL Chi-restraints excluded: chain E residue 1248 MET Chi-restraints excluded: chain E residue 1288 ASP Chi-restraints excluded: chain E residue 1346 SER Chi-restraints excluded: chain E residue 1348 ASP Chi-restraints excluded: chain E residue 1360 ILE Chi-restraints excluded: chain E residue 1374 LEU Chi-restraints excluded: chain E residue 1446 THR Chi-restraints excluded: chain E residue 1484 SER Chi-restraints excluded: chain E residue 1526 ASP Chi-restraints excluded: chain E residue 1552 ASP Chi-restraints excluded: chain E residue 1575 THR Chi-restraints excluded: chain E residue 1579 SER Chi-restraints excluded: chain E residue 1621 ILE Chi-restraints excluded: chain E residue 1636 GLN Chi-restraints excluded: chain E residue 1660 TRP Chi-restraints excluded: chain E residue 1662 LYS Chi-restraints excluded: chain E residue 1673 SER Chi-restraints excluded: chain E residue 1685 ASN Chi-restraints excluded: chain E residue 1739 SER Chi-restraints excluded: chain E residue 1751 ASN Chi-restraints excluded: chain E residue 1875 THR Chi-restraints excluded: chain E residue 1889 LEU Chi-restraints excluded: chain E residue 1949 LEU Chi-restraints excluded: chain E residue 1995 LEU Chi-restraints excluded: chain E residue 2015 SER Chi-restraints excluded: chain E residue 2056 LEU Chi-restraints excluded: chain E residue 2084 VAL Chi-restraints excluded: chain E residue 2113 GLN Chi-restraints excluded: chain E residue 2168 SER Chi-restraints excluded: chain E residue 2175 GLU Chi-restraints excluded: chain E residue 2183 GLU Chi-restraints excluded: chain E residue 2237 GLN Chi-restraints excluded: chain E residue 2340 VAL Chi-restraints excluded: chain E residue 2359 LYS Chi-restraints excluded: chain E residue 2419 LEU Chi-restraints excluded: chain E residue 2438 LYS Chi-restraints excluded: chain E residue 2445 CYS Chi-restraints excluded: chain E residue 2501 LEU Chi-restraints excluded: chain F residue 34 ASP Chi-restraints excluded: chain F residue 40 SER Chi-restraints excluded: chain F residue 57 LEU Chi-restraints excluded: chain F residue 105 VAL Chi-restraints excluded: chain F residue 210 THR Chi-restraints excluded: chain F residue 279 THR Chi-restraints excluded: chain F residue 308 VAL Chi-restraints excluded: chain F residue 385 ASP Chi-restraints excluded: chain F residue 386 VAL Chi-restraints excluded: chain F residue 387 LEU Chi-restraints excluded: chain F residue 438 MET Chi-restraints excluded: chain F residue 471 LEU Chi-restraints excluded: chain F residue 492 LEU Chi-restraints excluded: chain F residue 543 ASP Chi-restraints excluded: chain F residue 546 LEU Chi-restraints excluded: chain F residue 615 LEU Chi-restraints excluded: chain F residue 616 ASP Chi-restraints excluded: chain F residue 672 VAL Chi-restraints excluded: chain F residue 681 HIS Chi-restraints excluded: chain F residue 682 MET Chi-restraints excluded: chain F residue 693 ASN Chi-restraints excluded: chain F residue 751 THR Chi-restraints excluded: chain F residue 877 LEU Chi-restraints excluded: chain F residue 885 VAL Chi-restraints excluded: chain F residue 908 VAL Chi-restraints excluded: chain F residue 913 VAL Chi-restraints excluded: chain F residue 914 VAL Chi-restraints excluded: chain F residue 946 LYS Chi-restraints excluded: chain F residue 949 SER Chi-restraints excluded: chain F residue 1028 LEU Chi-restraints excluded: chain F residue 1097 LEU Chi-restraints excluded: chain F residue 1149 THR Chi-restraints excluded: chain F residue 1162 VAL Chi-restraints excluded: chain F residue 1167 ARG Chi-restraints excluded: chain F residue 1253 VAL Chi-restraints excluded: chain F residue 1257 GLU Chi-restraints excluded: chain F residue 1353 LEU Chi-restraints excluded: chain F residue 1427 ASP Chi-restraints excluded: chain F residue 1430 VAL Chi-restraints excluded: chain F residue 1451 LEU Chi-restraints excluded: chain F residue 1493 THR Chi-restraints excluded: chain F residue 1568 THR Chi-restraints excluded: chain F residue 1587 LEU Chi-restraints excluded: chain F residue 1691 VAL Chi-restraints excluded: chain F residue 1772 THR Chi-restraints excluded: chain F residue 1890 ILE Chi-restraints excluded: chain F residue 2032 VAL Chi-restraints excluded: chain F residue 2044 ASP Chi-restraints excluded: chain F residue 2045 ILE Chi-restraints excluded: chain F residue 2057 LEU Chi-restraints excluded: chain F residue 2153 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1419 random chunks: chunk 1244 optimal weight: 1.9990 chunk 1310 optimal weight: 2.9990 chunk 1195 optimal weight: 3.9990 chunk 1274 optimal weight: 4.9990 chunk 1309 optimal weight: 6.9990 chunk 767 optimal weight: 0.9980 chunk 555 optimal weight: 0.9990 chunk 1000 optimal weight: 3.9990 chunk 391 optimal weight: 0.8980 chunk 1151 optimal weight: 0.0770 chunk 1205 optimal weight: 6.9990 overall best weight: 0.9942 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 240 ASN A 398 ASN ** A 465 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 511 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 635 ASN ** A 669 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 701 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 761 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 858 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 892 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1812 GLN ** A1888 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 650 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 701 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 932 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1087 GLN ** B1090 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1462 ASN ** B1469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2113 GLN B2230 GLN ** B2233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1667 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1888 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1916 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1958 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C2041 GLN C2181 GLN ** C2452 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 222 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 505 GLN D1229 ASN ** D1752 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1888 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2059 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 505 GLN ** E 581 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 879 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1062 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1303 ASN ** E1304 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1419 GLN ** E1509 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1667 HIS E1812 GLN ** F 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 786 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 980 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 989 GLN ** F1049 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1143 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1530 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F1597 GLN F1912 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8246 moved from start: 0.5951 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.088 115408 Z= 0.214 Angle : 0.638 14.781 156854 Z= 0.318 Chirality : 0.042 0.350 17324 Planarity : 0.004 0.138 20447 Dihedral : 4.534 36.453 15540 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 15.60 Ramachandran Plot: Outliers : 0.11 % Allowed : 2.81 % Favored : 97.08 % Rotamer: Outliers : 3.40 % Allowed : 19.37 % Favored : 77.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.72 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.86 (0.07), residues: 14197 helix: 1.56 (0.07), residues: 5682 sheet: 0.46 (0.10), residues: 2649 loop : -0.29 (0.08), residues: 5866 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.001 TRP A1144 HIS 0.024 0.001 HIS D1888 PHE 0.041 0.002 PHE C 937 TYR 0.039 0.002 TYR F1296 ARG 0.008 0.000 ARG A2272 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28394 Ramachandran restraints generated. 14197 Oldfield, 0 Emsley, 14197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28394 Ramachandran restraints generated. 14197 Oldfield, 0 Emsley, 14197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2469 residues out of total 12188 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 414 poor density : 2055 time to evaluate : 9.332 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 137 TYR cc_start: 0.8253 (t80) cc_final: 0.7943 (t80) REVERT: A 170 LEU cc_start: 0.8351 (tt) cc_final: 0.8015 (tt) REVERT: A 209 GLU cc_start: 0.8228 (tp30) cc_final: 0.7899 (tp30) REVERT: A 243 ILE cc_start: 0.8464 (mt) cc_final: 0.8221 (mt) REVERT: A 341 MET cc_start: 0.8861 (pmm) cc_final: 0.8181 (pmm) REVERT: A 382 GLU cc_start: 0.8871 (mt-10) cc_final: 0.8593 (mp0) REVERT: A 389 ILE cc_start: 0.8854 (mm) cc_final: 0.8608 (tt) REVERT: A 418 SER cc_start: 0.7482 (t) cc_final: 0.7114 (m) REVERT: A 592 LYS cc_start: 0.9145 (tptp) cc_final: 0.8741 (tptp) REVERT: A 654 MET cc_start: 0.8615 (tpp) cc_final: 0.8348 (tpp) REVERT: A 672 ASP cc_start: 0.7886 (OUTLIER) cc_final: 0.7093 (t0) REVERT: A 806 ARG cc_start: 0.8967 (ttm-80) cc_final: 0.8447 (ttp80) REVERT: A 916 GLU cc_start: 0.8749 (mt-10) cc_final: 0.8386 (pp20) REVERT: A 968 TYR cc_start: 0.8174 (t80) cc_final: 0.7921 (t80) REVERT: A 972 LEU cc_start: 0.9119 (mt) cc_final: 0.8689 (mp) REVERT: A 976 GLN cc_start: 0.8445 (mt0) cc_final: 0.8224 (mt0) REVERT: A 1031 TRP cc_start: 0.8093 (t60) cc_final: 0.7618 (t60) REVERT: A 1039 TYR cc_start: 0.8633 (m-80) cc_final: 0.8423 (m-10) REVERT: A 1056 MET cc_start: 0.8076 (mtm) cc_final: 0.7484 (mtm) REVERT: A 1127 ASP cc_start: 0.8666 (t0) cc_final: 0.8234 (t0) REVERT: A 1424 PHE cc_start: 0.8615 (p90) cc_final: 0.8147 (p90) REVERT: A 1435 GLU cc_start: 0.8557 (tt0) cc_final: 0.8161 (tm-30) REVERT: A 1507 LYS cc_start: 0.7579 (mttp) cc_final: 0.7139 (mttp) REVERT: A 1571 SER cc_start: 0.8952 (t) cc_final: 0.8663 (p) REVERT: A 1595 TYR cc_start: 0.8534 (p90) cc_final: 0.8193 (p90) REVERT: A 1612 GLN cc_start: 0.9316 (mm-40) cc_final: 0.9004 (mm-40) REVERT: A 1680 GLN cc_start: 0.8132 (mm-40) cc_final: 0.7778 (mp10) REVERT: A 1681 LEU cc_start: 0.9076 (OUTLIER) cc_final: 0.8716 (tp) REVERT: A 1786 GLU cc_start: 0.7550 (mp0) cc_final: 0.7008 (mm-30) REVERT: A 1817 ASN cc_start: 0.8184 (t0) cc_final: 0.7904 (t0) REVERT: A 1842 GLN cc_start: 0.7842 (mt0) cc_final: 0.7620 (mm-40) REVERT: A 1954 GLU cc_start: 0.7758 (tp30) cc_final: 0.7402 (tp30) REVERT: A 1973 ASN cc_start: 0.8533 (t0) cc_final: 0.8197 (t0) REVERT: A 1993 LYS cc_start: 0.8066 (mttt) cc_final: 0.7694 (tttt) REVERT: A 2004 GLN cc_start: 0.8515 (tt0) cc_final: 0.8128 (pt0) REVERT: A 2052 LEU cc_start: 0.9157 (OUTLIER) cc_final: 0.8839 (tp) REVERT: A 2165 MET cc_start: 0.8337 (mtm) cc_final: 0.7866 (mmm) REVERT: A 2172 MET cc_start: 0.8334 (mtp) cc_final: 0.8068 (mtp) REVERT: A 2280 TYR cc_start: 0.9305 (t80) cc_final: 0.9096 (t80) REVERT: A 2341 TYR cc_start: 0.9056 (m-10) cc_final: 0.8555 (m-10) REVERT: A 2356 GLU cc_start: 0.8552 (mm-30) cc_final: 0.8192 (mm-30) REVERT: B 230 LEU cc_start: 0.9226 (mt) cc_final: 0.8825 (mp) REVERT: B 490 ILE cc_start: 0.9074 (pt) cc_final: 0.8669 (mm) REVERT: B 493 GLU cc_start: 0.9176 (mm-30) cc_final: 0.8845 (pm20) REVERT: B 519 PHE cc_start: 0.8445 (m-80) cc_final: 0.8156 (m-80) REVERT: B 700 LEU cc_start: 0.8806 (OUTLIER) cc_final: 0.8592 (mm) REVERT: B 728 GLU cc_start: 0.8461 (mm-30) cc_final: 0.7911 (tp30) REVERT: B 769 THR cc_start: 0.8598 (OUTLIER) cc_final: 0.8343 (p) REVERT: B 885 GLN cc_start: 0.8735 (mm-40) cc_final: 0.8462 (tp40) REVERT: B 1009 ASN cc_start: 0.8416 (t0) cc_final: 0.7864 (t0) REVERT: B 1236 CYS cc_start: 0.8134 (t) cc_final: 0.7855 (p) REVERT: B 1375 MET cc_start: 0.7228 (ptt) cc_final: 0.6898 (mtm) REVERT: B 1465 ASP cc_start: 0.9328 (t0) cc_final: 0.8901 (p0) REVERT: B 1676 ILE cc_start: 0.9396 (OUTLIER) cc_final: 0.9009 (pt) REVERT: B 1677 TYR cc_start: 0.8326 (t80) cc_final: 0.7890 (t80) REVERT: B 1758 MET cc_start: 0.8454 (ptm) cc_final: 0.8190 (ptm) REVERT: B 1817 ASN cc_start: 0.6849 (t0) cc_final: 0.6137 (t0) REVERT: B 1993 LYS cc_start: 0.8752 (tptp) cc_final: 0.8329 (mtmt) REVERT: B 2056 LEU cc_start: 0.9332 (tt) cc_final: 0.9014 (tt) REVERT: B 2094 SER cc_start: 0.9408 (OUTLIER) cc_final: 0.9121 (m) REVERT: B 2111 GLU cc_start: 0.8838 (mp0) cc_final: 0.8561 (mp0) REVERT: B 2144 ILE cc_start: 0.8424 (OUTLIER) cc_final: 0.8207 (mp) REVERT: B 2183 GLU cc_start: 0.8685 (mm-30) cc_final: 0.8126 (mm-30) REVERT: B 2191 GLU cc_start: 0.7987 (tp30) cc_final: 0.7579 (tp30) REVERT: B 2192 TRP cc_start: 0.8504 (m-10) cc_final: 0.8150 (m-10) REVERT: B 2210 LEU cc_start: 0.9633 (OUTLIER) cc_final: 0.9402 (mp) REVERT: B 2318 GLU cc_start: 0.8369 (tm-30) cc_final: 0.7950 (tm-30) REVERT: B 2332 GLU cc_start: 0.7948 (tm-30) cc_final: 0.7402 (tm-30) REVERT: C 75 GLN cc_start: 0.7276 (tm-30) cc_final: 0.6833 (pt0) REVERT: C 139 ASP cc_start: 0.7546 (m-30) cc_final: 0.7000 (m-30) REVERT: C 263 LEU cc_start: 0.9428 (OUTLIER) cc_final: 0.9159 (mm) REVERT: C 265 LYS cc_start: 0.8958 (tptp) cc_final: 0.8518 (ptpp) REVERT: C 295 GLN cc_start: 0.9068 (mt0) cc_final: 0.8797 (mt0) REVERT: C 313 LEU cc_start: 0.8643 (tp) cc_final: 0.8423 (pp) REVERT: C 341 MET cc_start: 0.8805 (ppp) cc_final: 0.8341 (ppp) REVERT: C 518 LEU cc_start: 0.9279 (tp) cc_final: 0.9065 (tp) REVERT: C 702 LEU cc_start: 0.7580 (OUTLIER) cc_final: 0.7324 (tp) REVERT: C 705 GLU cc_start: 0.8859 (pm20) cc_final: 0.8562 (pp20) REVERT: C 785 MET cc_start: 0.8961 (mmm) cc_final: 0.8586 (mmt) REVERT: C 1079 MET cc_start: 0.7958 (mmm) cc_final: 0.7624 (mmp) REVERT: C 1097 TYR cc_start: 0.8660 (t80) cc_final: 0.8317 (t80) REVERT: C 1419 GLN cc_start: 0.7613 (OUTLIER) cc_final: 0.7373 (mp10) REVERT: C 1438 ILE cc_start: 0.9420 (mt) cc_final: 0.9188 (tp) REVERT: C 1463 LYS cc_start: 0.8841 (tptt) cc_final: 0.8541 (tptm) REVERT: C 1465 ASP cc_start: 0.9038 (m-30) cc_final: 0.8127 (t70) REVERT: C 1507 LYS cc_start: 0.8454 (mttt) cc_final: 0.8196 (mttp) REVERT: C 1568 GLU cc_start: 0.7970 (tt0) cc_final: 0.7443 (mt-10) REVERT: C 1609 PHE cc_start: 0.8844 (t80) cc_final: 0.8558 (t80) REVERT: C 1613 LEU cc_start: 0.9116 (tp) cc_final: 0.8786 (tt) REVERT: C 1627 MET cc_start: 0.8888 (OUTLIER) cc_final: 0.8385 (tpp) REVERT: C 1645 PHE cc_start: 0.8110 (m-80) cc_final: 0.7902 (m-80) REVERT: C 1869 ARG cc_start: 0.8533 (tpp80) cc_final: 0.7640 (mtt180) REVERT: C 1956 MET cc_start: 0.8758 (mmm) cc_final: 0.8510 (mmt) REVERT: C 1963 LEU cc_start: 0.9142 (mm) cc_final: 0.8749 (mm) REVERT: C 2181 GLN cc_start: 0.8724 (OUTLIER) cc_final: 0.8401 (tp-100) REVERT: C 2183 GLU cc_start: 0.8272 (mm-30) cc_final: 0.7561 (tp30) REVERT: C 2223 GLN cc_start: 0.8717 (tp-100) cc_final: 0.8492 (tp-100) REVERT: C 2232 GLU cc_start: 0.9063 (tm-30) cc_final: 0.8784 (tm-30) REVERT: C 2242 GLN cc_start: 0.8409 (OUTLIER) cc_final: 0.7838 (mp10) REVERT: C 2455 ASN cc_start: 0.8996 (t0) cc_final: 0.8779 (t0) REVERT: C 2462 LEU cc_start: 0.8352 (tp) cc_final: 0.8082 (pt) REVERT: D 122 LEU cc_start: 0.9387 (OUTLIER) cc_final: 0.9171 (mm) REVERT: D 148 MET cc_start: 0.8971 (tmm) cc_final: 0.8665 (tmm) REVERT: D 156 ASP cc_start: 0.8809 (m-30) cc_final: 0.8532 (m-30) REVERT: D 166 ASN cc_start: 0.8799 (m-40) cc_final: 0.8324 (m110) REVERT: D 187 GLU cc_start: 0.9136 (OUTLIER) cc_final: 0.8707 (tp30) REVERT: D 246 GLU cc_start: 0.8661 (mm-30) cc_final: 0.8356 (mt-10) REVERT: D 299 LYS cc_start: 0.8938 (mmmm) cc_final: 0.8632 (mmmt) REVERT: D 344 GLU cc_start: 0.8580 (mt-10) cc_final: 0.8227 (mp0) REVERT: D 360 LYS cc_start: 0.8311 (mttm) cc_final: 0.7650 (mttp) REVERT: D 374 ASP cc_start: 0.8635 (m-30) cc_final: 0.8138 (t70) REVERT: D 517 ARG cc_start: 0.9032 (ttm-80) cc_final: 0.8734 (mtt180) REVERT: D 552 LYS cc_start: 0.8975 (mtmt) cc_final: 0.8334 (mtpt) REVERT: D 564 ARG cc_start: 0.8825 (tpp80) cc_final: 0.8526 (tpp80) REVERT: D 625 LYS cc_start: 0.9351 (mppt) cc_final: 0.9032 (tptt) REVERT: D 764 MET cc_start: 0.8151 (mmm) cc_final: 0.7835 (mmt) REVERT: D 809 ASP cc_start: 0.9021 (t0) cc_final: 0.8732 (t0) REVERT: D 907 LYS cc_start: 0.9032 (mppt) cc_final: 0.8740 (mtmm) REVERT: D 1007 ASN cc_start: 0.8015 (m-40) cc_final: 0.7714 (m-40) REVERT: D 1039 TYR cc_start: 0.7961 (OUTLIER) cc_final: 0.7693 (t80) REVERT: D 1055 LYS cc_start: 0.8579 (mmtp) cc_final: 0.8320 (mtpt) REVERT: D 1093 VAL cc_start: 0.9165 (t) cc_final: 0.8788 (p) REVERT: D 1148 ASP cc_start: 0.7698 (t0) cc_final: 0.7115 (t0) REVERT: D 1466 ASP cc_start: 0.9075 (m-30) cc_final: 0.8608 (m-30) REVERT: D 1538 ASP cc_start: 0.8319 (t0) cc_final: 0.7949 (t0) REVERT: D 1706 LYS cc_start: 0.8587 (tttt) cc_final: 0.8127 (tttm) REVERT: D 1750 LEU cc_start: 0.8626 (mm) cc_final: 0.8243 (mp) REVERT: D 1828 ASN cc_start: 0.8365 (t0) cc_final: 0.7912 (m110) REVERT: D 1830 ASP cc_start: 0.7771 (t0) cc_final: 0.6657 (p0) REVERT: D 1842 GLN cc_start: 0.8834 (mt0) cc_final: 0.8201 (mm-40) REVERT: D 1855 ARG cc_start: 0.8747 (mmp80) cc_final: 0.8322 (mmm160) REVERT: D 1858 ASP cc_start: 0.8240 (m-30) cc_final: 0.7807 (m-30) REVERT: D 1872 GLU cc_start: 0.7614 (tm-30) cc_final: 0.7232 (tm-30) REVERT: D 1957 MET cc_start: 0.8384 (mmm) cc_final: 0.8162 (mmm) REVERT: D 1961 GLN cc_start: 0.9038 (mt0) cc_final: 0.8183 (tm-30) REVERT: D 1974 LEU cc_start: 0.8325 (mt) cc_final: 0.7912 (tp) REVERT: D 1993 LYS cc_start: 0.8466 (mttt) cc_final: 0.8243 (tptp) REVERT: D 2086 GLU cc_start: 0.7944 (OUTLIER) cc_final: 0.7616 (mt-10) REVERT: D 2104 ASP cc_start: 0.8268 (m-30) cc_final: 0.7748 (p0) REVERT: D 2218 GLU cc_start: 0.8335 (tp30) cc_final: 0.7904 (tp30) REVERT: D 2230 GLN cc_start: 0.9054 (mt0) cc_final: 0.8670 (mt0) REVERT: D 2288 SER cc_start: 0.8872 (OUTLIER) cc_final: 0.8641 (p) REVERT: D 2443 ASN cc_start: 0.8332 (t0) cc_final: 0.7954 (t0) REVERT: D 2445 CYS cc_start: 0.7872 (t) cc_final: 0.7656 (t) REVERT: E 144 ASP cc_start: 0.8210 (p0) cc_final: 0.7667 (t70) REVERT: E 150 LEU cc_start: 0.8315 (OUTLIER) cc_final: 0.7728 (mp) REVERT: E 155 MET cc_start: 0.8995 (tmm) cc_final: 0.8289 (tmm) REVERT: E 255 ILE cc_start: 0.8366 (OUTLIER) cc_final: 0.8121 (mm) REVERT: E 337 ASN cc_start: 0.8046 (m-40) cc_final: 0.7276 (t0) REVERT: E 407 GLU cc_start: 0.8783 (tt0) cc_final: 0.8533 (tt0) REVERT: E 421 TYR cc_start: 0.8088 (t80) cc_final: 0.7879 (t80) REVERT: E 499 CYS cc_start: 0.9019 (m) cc_final: 0.8761 (m) REVERT: E 510 ASN cc_start: 0.8285 (p0) cc_final: 0.7799 (p0) REVERT: E 561 SER cc_start: 0.9539 (m) cc_final: 0.9186 (p) REVERT: E 655 THR cc_start: 0.9220 (p) cc_final: 0.8982 (t) REVERT: E 705 GLU cc_start: 0.8427 (pp20) cc_final: 0.7389 (mt-10) REVERT: E 725 MET cc_start: 0.8667 (tpp) cc_final: 0.8408 (mtt) REVERT: E 733 TRP cc_start: 0.8674 (t60) cc_final: 0.8419 (t60) REVERT: E 785 MET cc_start: 0.8270 (mmm) cc_final: 0.7875 (mmt) REVERT: E 873 SER cc_start: 0.8879 (m) cc_final: 0.8258 (p) REVERT: E 1055 LYS cc_start: 0.8350 (mmtt) cc_final: 0.7999 (mtmt) REVERT: E 1067 SER cc_start: 0.8943 (p) cc_final: 0.8379 (t) REVERT: E 1086 GLU cc_start: 0.7932 (pp20) cc_final: 0.7442 (pp20) REVERT: E 1228 LYS cc_start: 0.8147 (pptt) cc_final: 0.7840 (tppt) REVERT: E 1272 ASP cc_start: 0.8147 (p0) cc_final: 0.7881 (p0) REVERT: E 1361 HIS cc_start: 0.7879 (m90) cc_final: 0.7561 (m-70) REVERT: E 1642 TYR cc_start: 0.7604 (m-80) cc_final: 0.6823 (m-80) REVERT: E 1756 GLU cc_start: 0.9044 (tp30) cc_final: 0.8749 (tp30) REVERT: E 1786 GLU cc_start: 0.7968 (mm-30) cc_final: 0.7427 (mm-30) REVERT: E 1874 ASP cc_start: 0.8195 (m-30) cc_final: 0.7279 (t70) REVERT: E 1881 MET cc_start: 0.8955 (tmm) cc_final: 0.8457 (tmm) REVERT: E 1965 GLN cc_start: 0.8748 (tp40) cc_final: 0.8392 (tp-100) REVERT: E 1974 LEU cc_start: 0.8585 (mp) cc_final: 0.8049 (mt) REVERT: E 2029 MET cc_start: 0.8653 (ttm) cc_final: 0.8406 (mtt) REVERT: E 2172 MET cc_start: 0.8657 (mtt) cc_final: 0.8335 (mtp) REVERT: E 2181 GLN cc_start: 0.8375 (tp40) cc_final: 0.7996 (tt0) REVERT: E 2183 GLU cc_start: 0.8124 (OUTLIER) cc_final: 0.7731 (mm-30) REVERT: E 2200 GLU cc_start: 0.8625 (tm-30) cc_final: 0.8199 (tm-30) REVERT: E 2225 THR cc_start: 0.9308 (m) cc_final: 0.9078 (p) REVERT: E 2248 GLN cc_start: 0.7775 (tm-30) cc_final: 0.6955 (tm-30) REVERT: E 2355 GLN cc_start: 0.8150 (tm-30) cc_final: 0.7712 (tm-30) REVERT: F 7 PHE cc_start: 0.5484 (m-80) cc_final: 0.4224 (t80) REVERT: F 92 GLU cc_start: 0.8647 (pm20) cc_final: 0.8299 (mp0) REVERT: F 177 ASN cc_start: 0.8798 (t0) cc_final: 0.8383 (m-40) REVERT: F 215 ASP cc_start: 0.8422 (m-30) cc_final: 0.8061 (m-30) REVERT: F 329 LEU cc_start: 0.9086 (tp) cc_final: 0.8634 (mt) REVERT: F 334 ILE cc_start: 0.9270 (mt) cc_final: 0.9066 (tp) REVERT: F 490 ASN cc_start: 0.8792 (p0) cc_final: 0.8447 (p0) REVERT: F 492 LEU cc_start: 0.8749 (OUTLIER) cc_final: 0.8481 (mm) REVERT: F 530 ASP cc_start: 0.8303 (p0) cc_final: 0.7547 (p0) REVERT: F 625 TYR cc_start: 0.7671 (t80) cc_final: 0.7110 (t80) REVERT: F 775 GLU cc_start: 0.8128 (tt0) cc_final: 0.7801 (tt0) REVERT: F 777 GLU cc_start: 0.7717 (pm20) cc_final: 0.7479 (pm20) REVERT: F 809 TRP cc_start: 0.8886 (m-90) cc_final: 0.7891 (m-10) REVERT: F 914 VAL cc_start: 0.9160 (OUTLIER) cc_final: 0.8943 (m) REVERT: F 1076 GLU cc_start: 0.8968 (tm-30) cc_final: 0.8741 (tm-30) REVERT: F 1215 GLU cc_start: 0.8960 (mt-10) cc_final: 0.8469 (mm-30) REVERT: F 1331 TYR cc_start: 0.6919 (m-80) cc_final: 0.6716 (m-80) REVERT: F 1353 LEU cc_start: 0.9366 (OUTLIER) cc_final: 0.9084 (mm) REVERT: F 1363 MET cc_start: 0.7649 (mmp) cc_final: 0.6351 (mmm) REVERT: F 1400 ARG cc_start: 0.7931 (mtt180) cc_final: 0.7612 (mtt-85) REVERT: F 1407 LEU cc_start: 0.9612 (tp) cc_final: 0.9364 (tt) REVERT: F 1487 LEU cc_start: 0.8819 (mt) cc_final: 0.8526 (mt) REVERT: F 1627 GLU cc_start: 0.9349 (mt-10) cc_final: 0.9095 (mm-30) REVERT: F 1696 LEU cc_start: 0.8854 (mp) cc_final: 0.8462 (tp) REVERT: F 1769 ASP cc_start: 0.9165 (m-30) cc_final: 0.8349 (t0) REVERT: F 1898 GLN cc_start: 0.8930 (tm-30) cc_final: 0.8724 (tm-30) REVERT: F 1938 THR cc_start: 0.8787 (p) cc_final: 0.8425 (t) REVERT: F 1966 ASN cc_start: 0.8513 (m-40) cc_final: 0.8170 (m110) REVERT: F 2039 SER cc_start: 0.7987 (t) cc_final: 0.7593 (p) REVERT: F 2045 ILE cc_start: 0.8520 (OUTLIER) cc_final: 0.8313 (tp) outliers start: 414 outliers final: 329 residues processed: 2320 average time/residue: 0.8974 time to fit residues: 3704.7346 Evaluate side-chains 2296 residues out of total 12188 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 356 poor density : 1940 time to evaluate : 9.328 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 122 LEU Chi-restraints excluded: chain A residue 147 SER Chi-restraints excluded: chain A residue 148 MET Chi-restraints excluded: chain A residue 150 LEU Chi-restraints excluded: chain A residue 169 LEU Chi-restraints excluded: chain A residue 227 ILE Chi-restraints excluded: chain A residue 301 SER Chi-restraints excluded: chain A residue 398 ASN Chi-restraints excluded: chain A residue 427 THR Chi-restraints excluded: chain A residue 428 VAL Chi-restraints excluded: chain A residue 457 LEU Chi-restraints excluded: chain A residue 473 ASP Chi-restraints excluded: chain A residue 498 LEU Chi-restraints excluded: chain A residue 521 THR Chi-restraints excluded: chain A residue 525 ASN Chi-restraints excluded: chain A residue 565 LEU Chi-restraints excluded: chain A residue 579 LYS Chi-restraints excluded: chain A residue 603 ASP Chi-restraints excluded: chain A residue 672 ASP Chi-restraints excluded: chain A residue 688 LEU Chi-restraints excluded: chain A residue 699 THR Chi-restraints excluded: chain A residue 722 ASP Chi-restraints excluded: chain A residue 802 ILE Chi-restraints excluded: chain A residue 858 HIS Chi-restraints excluded: chain A residue 881 VAL Chi-restraints excluded: chain A residue 892 GLN Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 983 THR Chi-restraints excluded: chain A residue 1034 VAL Chi-restraints excluded: chain A residue 1108 THR Chi-restraints excluded: chain A residue 1149 CYS Chi-restraints excluded: chain A residue 1161 VAL Chi-restraints excluded: chain A residue 1162 ILE Chi-restraints excluded: chain A residue 1170 LEU Chi-restraints excluded: chain A residue 1193 ASP Chi-restraints excluded: chain A residue 1217 VAL Chi-restraints excluded: chain A residue 1247 VAL Chi-restraints excluded: chain A residue 1283 SER Chi-restraints excluded: chain A residue 1312 ILE Chi-restraints excluded: chain A residue 1359 ILE Chi-restraints excluded: chain A residue 1377 LYS Chi-restraints excluded: chain A residue 1389 THR Chi-restraints excluded: chain A residue 1397 ASN Chi-restraints excluded: chain A residue 1446 THR Chi-restraints excluded: chain A residue 1465 ASP Chi-restraints excluded: chain A residue 1498 VAL Chi-restraints excluded: chain A residue 1522 SER Chi-restraints excluded: chain A residue 1526 ASP Chi-restraints excluded: chain A residue 1561 ASP Chi-restraints excluded: chain A residue 1605 LEU Chi-restraints excluded: chain A residue 1646 VAL Chi-restraints excluded: chain A residue 1681 LEU Chi-restraints excluded: chain A residue 1683 ASP Chi-restraints excluded: chain A residue 1707 VAL Chi-restraints excluded: chain A residue 1726 VAL Chi-restraints excluded: chain A residue 1732 ILE Chi-restraints excluded: chain A residue 1758 MET Chi-restraints excluded: chain A residue 1775 THR Chi-restraints excluded: chain A residue 1777 MET Chi-restraints excluded: chain A residue 1799 VAL Chi-restraints excluded: chain A residue 1815 GLN Chi-restraints excluded: chain A residue 1822 LEU Chi-restraints excluded: chain A residue 1857 LEU Chi-restraints excluded: chain A residue 1871 LEU Chi-restraints excluded: chain A residue 1900 THR Chi-restraints excluded: chain A residue 2002 THR Chi-restraints excluded: chain A residue 2016 LEU Chi-restraints excluded: chain A residue 2052 LEU Chi-restraints excluded: chain A residue 2073 LYS Chi-restraints excluded: chain A residue 2131 SER Chi-restraints excluded: chain A residue 2141 VAL Chi-restraints excluded: chain A residue 2164 VAL Chi-restraints excluded: chain A residue 2166 GLU Chi-restraints excluded: chain A residue 2227 LEU Chi-restraints excluded: chain A residue 2325 ASP Chi-restraints excluded: chain A residue 2477 ILE Chi-restraints excluded: chain A residue 2481 THR Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 207 VAL Chi-restraints excluded: chain B residue 378 LEU Chi-restraints excluded: chain B residue 464 VAL Chi-restraints excluded: chain B residue 536 ILE Chi-restraints excluded: chain B residue 559 ASP Chi-restraints excluded: chain B residue 624 ASP Chi-restraints excluded: chain B residue 664 THR Chi-restraints excluded: chain B residue 700 LEU Chi-restraints excluded: chain B residue 707 VAL Chi-restraints excluded: chain B residue 712 LEU Chi-restraints excluded: chain B residue 769 THR Chi-restraints excluded: chain B residue 802 ILE Chi-restraints excluded: chain B residue 948 THR Chi-restraints excluded: chain B residue 977 VAL Chi-restraints excluded: chain B residue 982 LYS Chi-restraints excluded: chain B residue 1012 VAL Chi-restraints excluded: chain B residue 1014 SER Chi-restraints excluded: chain B residue 1061 LEU Chi-restraints excluded: chain B residue 1072 ASP Chi-restraints excluded: chain B residue 1116 THR Chi-restraints excluded: chain B residue 1124 ARG Chi-restraints excluded: chain B residue 1132 ASN Chi-restraints excluded: chain B residue 1139 ASN Chi-restraints excluded: chain B residue 1157 THR Chi-restraints excluded: chain B residue 1158 ILE Chi-restraints excluded: chain B residue 1229 ASN Chi-restraints excluded: chain B residue 1272 ASP Chi-restraints excluded: chain B residue 1295 ASP Chi-restraints excluded: chain B residue 1326 ASP Chi-restraints excluded: chain B residue 1357 LEU Chi-restraints excluded: chain B residue 1372 CYS Chi-restraints excluded: chain B residue 1398 SER Chi-restraints excluded: chain B residue 1446 THR Chi-restraints excluded: chain B residue 1454 ASP Chi-restraints excluded: chain B residue 1552 ASP Chi-restraints excluded: chain B residue 1613 LEU Chi-restraints excluded: chain B residue 1663 LEU Chi-restraints excluded: chain B residue 1665 ILE Chi-restraints excluded: chain B residue 1676 ILE Chi-restraints excluded: chain B residue 1696 ASP Chi-restraints excluded: chain B residue 1887 LEU Chi-restraints excluded: chain B residue 1892 ASP Chi-restraints excluded: chain B residue 1896 LEU Chi-restraints excluded: chain B residue 1963 LEU Chi-restraints excluded: chain B residue 2002 THR Chi-restraints excluded: chain B residue 2063 LEU Chi-restraints excluded: chain B residue 2086 GLU Chi-restraints excluded: chain B residue 2094 SER Chi-restraints excluded: chain B residue 2113 GLN Chi-restraints excluded: chain B residue 2125 THR Chi-restraints excluded: chain B residue 2144 ILE Chi-restraints excluded: chain B residue 2210 LEU Chi-restraints excluded: chain B residue 2222 LEU Chi-restraints excluded: chain B residue 2273 CYS Chi-restraints excluded: chain B residue 2385 THR Chi-restraints excluded: chain B residue 2428 ASP Chi-restraints excluded: chain B residue 2429 VAL Chi-restraints excluded: chain B residue 2433 LEU Chi-restraints excluded: chain B residue 2503 THR Chi-restraints excluded: chain C residue 158 GLU Chi-restraints excluded: chain C residue 198 THR Chi-restraints excluded: chain C residue 224 SER Chi-restraints excluded: chain C residue 244 SER Chi-restraints excluded: chain C residue 263 LEU Chi-restraints excluded: chain C residue 297 ILE Chi-restraints excluded: chain C residue 315 THR Chi-restraints excluded: chain C residue 378 LEU Chi-restraints excluded: chain C residue 394 ASN Chi-restraints excluded: chain C residue 452 LEU Chi-restraints excluded: chain C residue 473 ASP Chi-restraints excluded: chain C residue 558 ASP Chi-restraints excluded: chain C residue 560 VAL Chi-restraints excluded: chain C residue 700 LEU Chi-restraints excluded: chain C residue 702 LEU Chi-restraints excluded: chain C residue 722 ASP Chi-restraints excluded: chain C residue 768 SER Chi-restraints excluded: chain C residue 859 LEU Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 922 LEU Chi-restraints excluded: chain C residue 932 ASN Chi-restraints excluded: chain C residue 1014 SER Chi-restraints excluded: chain C residue 1072 ASP Chi-restraints excluded: chain C residue 1228 LYS Chi-restraints excluded: chain C residue 1236 CYS Chi-restraints excluded: chain C residue 1358 ARG Chi-restraints excluded: chain C residue 1419 GLN Chi-restraints excluded: chain C residue 1458 THR Chi-restraints excluded: chain C residue 1526 ASP Chi-restraints excluded: chain C residue 1586 LEU Chi-restraints excluded: chain C residue 1622 ASP Chi-restraints excluded: chain C residue 1627 MET Chi-restraints excluded: chain C residue 1647 ILE Chi-restraints excluded: chain C residue 1683 ASP Chi-restraints excluded: chain C residue 1702 ASP Chi-restraints excluded: chain C residue 1710 THR Chi-restraints excluded: chain C residue 1729 ASP Chi-restraints excluded: chain C residue 1754 SER Chi-restraints excluded: chain C residue 1775 THR Chi-restraints excluded: chain C residue 1796 LEU Chi-restraints excluded: chain C residue 1818 VAL Chi-restraints excluded: chain C residue 1824 ASP Chi-restraints excluded: chain C residue 1830 ASP Chi-restraints excluded: chain C residue 1912 ASP Chi-restraints excluded: chain C residue 2002 THR Chi-restraints excluded: chain C residue 2052 LEU Chi-restraints excluded: chain C residue 2094 SER Chi-restraints excluded: chain C residue 2141 VAL Chi-restraints excluded: chain C residue 2159 GLU Chi-restraints excluded: chain C residue 2177 ASP Chi-restraints excluded: chain C residue 2181 GLN Chi-restraints excluded: chain C residue 2203 LEU Chi-restraints excluded: chain C residue 2242 GLN Chi-restraints excluded: chain C residue 2287 ASP Chi-restraints excluded: chain C residue 2337 LEU Chi-restraints excluded: chain C residue 2360 LEU Chi-restraints excluded: chain C residue 2441 LEU Chi-restraints excluded: chain D residue 101 SER Chi-restraints excluded: chain D residue 120 THR Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 129 LEU Chi-restraints excluded: chain D residue 164 LEU Chi-restraints excluded: chain D residue 187 GLU Chi-restraints excluded: chain D residue 239 ILE Chi-restraints excluded: chain D residue 255 ILE Chi-restraints excluded: chain D residue 310 ASN Chi-restraints excluded: chain D residue 473 ASP Chi-restraints excluded: chain D residue 551 LEU Chi-restraints excluded: chain D residue 575 ASP Chi-restraints excluded: chain D residue 664 THR Chi-restraints excluded: chain D residue 682 ASP Chi-restraints excluded: chain D residue 684 ASP Chi-restraints excluded: chain D residue 696 ILE Chi-restraints excluded: chain D residue 734 LEU Chi-restraints excluded: chain D residue 763 GLU Chi-restraints excluded: chain D residue 778 LEU Chi-restraints excluded: chain D residue 802 ILE Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 926 LEU Chi-restraints excluded: chain D residue 940 GLU Chi-restraints excluded: chain D residue 947 SER Chi-restraints excluded: chain D residue 965 ASP Chi-restraints excluded: chain D residue 983 THR Chi-restraints excluded: chain D residue 1037 LEU Chi-restraints excluded: chain D residue 1039 TYR Chi-restraints excluded: chain D residue 1072 ASP Chi-restraints excluded: chain D residue 1084 SER Chi-restraints excluded: chain D residue 1111 ILE Chi-restraints excluded: chain D residue 1142 SER Chi-restraints excluded: chain D residue 1169 LEU Chi-restraints excluded: chain D residue 1173 GLU Chi-restraints excluded: chain D residue 1221 ILE Chi-restraints excluded: chain D residue 1275 SER Chi-restraints excluded: chain D residue 1283 SER Chi-restraints excluded: chain D residue 1302 VAL Chi-restraints excluded: chain D residue 1309 ASP Chi-restraints excluded: chain D residue 1322 TYR Chi-restraints excluded: chain D residue 1357 LEU Chi-restraints excluded: chain D residue 1423 LEU Chi-restraints excluded: chain D residue 1428 THR Chi-restraints excluded: chain D residue 1438 ILE Chi-restraints excluded: chain D residue 1561 ASP Chi-restraints excluded: chain D residue 1585 THR Chi-restraints excluded: chain D residue 1614 VAL Chi-restraints excluded: chain D residue 1628 GLU Chi-restraints excluded: chain D residue 1689 THR Chi-restraints excluded: chain D residue 1707 VAL Chi-restraints excluded: chain D residue 1794 ARG Chi-restraints excluded: chain D residue 1846 MET Chi-restraints excluded: chain D residue 1887 LEU Chi-restraints excluded: chain D residue 1889 LEU Chi-restraints excluded: chain D residue 1907 LEU Chi-restraints excluded: chain D residue 1952 ILE Chi-restraints excluded: chain D residue 1976 ILE Chi-restraints excluded: chain D residue 2050 GLU Chi-restraints excluded: chain D residue 2086 GLU Chi-restraints excluded: chain D residue 2174 THR Chi-restraints excluded: chain D residue 2180 SER Chi-restraints excluded: chain D residue 2207 ASP Chi-restraints excluded: chain D residue 2213 LEU Chi-restraints excluded: chain D residue 2288 SER Chi-restraints excluded: chain D residue 2305 LEU Chi-restraints excluded: chain D residue 2331 VAL Chi-restraints excluded: chain D residue 2337 LEU Chi-restraints excluded: chain D residue 2452 HIS Chi-restraints excluded: chain E residue 147 SER Chi-restraints excluded: chain E residue 150 LEU Chi-restraints excluded: chain E residue 247 LEU Chi-restraints excluded: chain E residue 255 ILE Chi-restraints excluded: chain E residue 295 GLN Chi-restraints excluded: chain E residue 414 LEU Chi-restraints excluded: chain E residue 491 HIS Chi-restraints excluded: chain E residue 521 THR Chi-restraints excluded: chain E residue 572 ASP Chi-restraints excluded: chain E residue 593 LEU Chi-restraints excluded: chain E residue 664 THR Chi-restraints excluded: chain E residue 711 VAL Chi-restraints excluded: chain E residue 742 SER Chi-restraints excluded: chain E residue 753 VAL Chi-restraints excluded: chain E residue 768 SER Chi-restraints excluded: chain E residue 802 ILE Chi-restraints excluded: chain E residue 841 LEU Chi-restraints excluded: chain E residue 847 LEU Chi-restraints excluded: chain E residue 921 VAL Chi-restraints excluded: chain E residue 923 THR Chi-restraints excluded: chain E residue 934 LEU Chi-restraints excluded: chain E residue 1037 LEU Chi-restraints excluded: chain E residue 1080 SER Chi-restraints excluded: chain E residue 1083 THR Chi-restraints excluded: chain E residue 1088 VAL Chi-restraints excluded: chain E residue 1126 VAL Chi-restraints excluded: chain E residue 1248 MET Chi-restraints excluded: chain E residue 1346 SER Chi-restraints excluded: chain E residue 1360 ILE Chi-restraints excluded: chain E residue 1374 LEU Chi-restraints excluded: chain E residue 1446 THR Chi-restraints excluded: chain E residue 1484 SER Chi-restraints excluded: chain E residue 1526 ASP Chi-restraints excluded: chain E residue 1579 SER Chi-restraints excluded: chain E residue 1636 GLN Chi-restraints excluded: chain E residue 1660 TRP Chi-restraints excluded: chain E residue 1662 LYS Chi-restraints excluded: chain E residue 1685 ASN Chi-restraints excluded: chain E residue 1739 SER Chi-restraints excluded: chain E residue 1751 ASN Chi-restraints excluded: chain E residue 1888 HIS Chi-restraints excluded: chain E residue 1889 LEU Chi-restraints excluded: chain E residue 1912 ASP Chi-restraints excluded: chain E residue 1949 LEU Chi-restraints excluded: chain E residue 1995 LEU Chi-restraints excluded: chain E residue 2015 SER Chi-restraints excluded: chain E residue 2056 LEU Chi-restraints excluded: chain E residue 2168 SER Chi-restraints excluded: chain E residue 2175 GLU Chi-restraints excluded: chain E residue 2183 GLU Chi-restraints excluded: chain E residue 2237 GLN Chi-restraints excluded: chain E residue 2304 LEU Chi-restraints excluded: chain E residue 2359 LYS Chi-restraints excluded: chain F residue 34 ASP Chi-restraints excluded: chain F residue 40 SER Chi-restraints excluded: chain F residue 57 LEU Chi-restraints excluded: chain F residue 105 VAL Chi-restraints excluded: chain F residue 279 THR Chi-restraints excluded: chain F residue 308 VAL Chi-restraints excluded: chain F residue 387 LEU Chi-restraints excluded: chain F residue 438 MET Chi-restraints excluded: chain F residue 471 LEU Chi-restraints excluded: chain F residue 492 LEU Chi-restraints excluded: chain F residue 543 ASP Chi-restraints excluded: chain F residue 546 LEU Chi-restraints excluded: chain F residue 615 LEU Chi-restraints excluded: chain F residue 616 ASP Chi-restraints excluded: chain F residue 672 VAL Chi-restraints excluded: chain F residue 681 HIS Chi-restraints excluded: chain F residue 682 MET Chi-restraints excluded: chain F residue 751 THR Chi-restraints excluded: chain F residue 885 VAL Chi-restraints excluded: chain F residue 908 VAL Chi-restraints excluded: chain F residue 913 VAL Chi-restraints excluded: chain F residue 914 VAL Chi-restraints excluded: chain F residue 946 LYS Chi-restraints excluded: chain F residue 949 SER Chi-restraints excluded: chain F residue 1097 LEU Chi-restraints excluded: chain F residue 1149 THR Chi-restraints excluded: chain F residue 1218 LYS Chi-restraints excluded: chain F residue 1253 VAL Chi-restraints excluded: chain F residue 1353 LEU Chi-restraints excluded: chain F residue 1430 VAL Chi-restraints excluded: chain F residue 1451 LEU Chi-restraints excluded: chain F residue 1493 THR Chi-restraints excluded: chain F residue 1568 THR Chi-restraints excluded: chain F residue 1587 LEU Chi-restraints excluded: chain F residue 1691 VAL Chi-restraints excluded: chain F residue 1890 ILE Chi-restraints excluded: chain F residue 2032 VAL Chi-restraints excluded: chain F residue 2044 ASP Chi-restraints excluded: chain F residue 2045 ILE Chi-restraints excluded: chain F residue 2057 LEU Chi-restraints excluded: chain F residue 2153 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1419 random chunks: chunk 1270 optimal weight: 0.9990 chunk 836 optimal weight: 0.7980 chunk 1347 optimal weight: 4.9990 chunk 822 optimal weight: 1.9990 chunk 639 optimal weight: 9.9990 chunk 936 optimal weight: 0.9980 chunk 1413 optimal weight: 6.9990 chunk 1301 optimal weight: 0.0980 chunk 1125 optimal weight: 1.9990 chunk 116 optimal weight: 0.9980 chunk 869 optimal weight: 0.7980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 398 ASN ** A 465 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 511 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 669 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 701 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 761 GLN A 858 HIS ** A 892 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1036 GLN ** A1888 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1969 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2209 GLN B 222 ASN B 650 GLN ** B 701 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 932 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1087 GLN ** B1090 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2113 GLN ** B2233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2459 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1174 GLN ** C1667 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1888 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1916 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1958 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2452 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 222 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1752 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1888 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2059 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 520 ASN E 584 ASN ** E 879 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1062 GLN ** E1103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1304 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1509 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1655 HIS ** F 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 786 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 980 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 989 GLN ** F1049 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1143 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1530 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8231 moved from start: 0.6068 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.111 115408 Z= 0.195 Angle : 0.640 14.646 156854 Z= 0.317 Chirality : 0.042 0.299 17324 Planarity : 0.004 0.138 20447 Dihedral : 4.446 36.237 15540 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 15.04 Ramachandran Plot: Outliers : 0.11 % Allowed : 2.87 % Favored : 97.01 % Rotamer: Outliers : 2.82 % Allowed : 20.24 % Favored : 76.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.90 % 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: 0.92 (0.07), residues: 14197 helix: 1.61 (0.07), residues: 5672 sheet: 0.52 (0.10), residues: 2653 loop : -0.27 (0.08), residues: 5872 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.001 TRP E1769 HIS 0.025 0.001 HIS D1888 PHE 0.055 0.001 PHE E1768 TYR 0.045 0.001 TYR C1154 ARG 0.010 0.000 ARG A2272 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28394 Ramachandran restraints generated. 14197 Oldfield, 0 Emsley, 14197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28394 Ramachandran restraints generated. 14197 Oldfield, 0 Emsley, 14197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2422 residues out of total 12188 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 344 poor density : 2078 time to evaluate : 9.465 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 137 TYR cc_start: 0.8207 (t80) cc_final: 0.7906 (t80) REVERT: A 382 GLU cc_start: 0.8852 (mt-10) cc_final: 0.8554 (mp0) REVERT: A 389 ILE cc_start: 0.8799 (mm) cc_final: 0.8443 (mm) REVERT: A 418 SER cc_start: 0.7482 (t) cc_final: 0.7134 (m) REVERT: A 592 LYS cc_start: 0.9102 (tptp) cc_final: 0.8718 (tptp) REVERT: A 654 MET cc_start: 0.8526 (tpp) cc_final: 0.8160 (tpp) REVERT: A 672 ASP cc_start: 0.7905 (OUTLIER) cc_final: 0.7164 (m-30) REVERT: A 761 GLN cc_start: 0.9002 (OUTLIER) cc_final: 0.8565 (tp-100) REVERT: A 806 ARG cc_start: 0.8964 (ttm-80) cc_final: 0.8434 (ttp80) REVERT: A 916 GLU cc_start: 0.8711 (mt-10) cc_final: 0.8437 (pp20) REVERT: A 968 TYR cc_start: 0.8194 (t80) cc_final: 0.7854 (t80) REVERT: A 972 LEU cc_start: 0.9043 (mt) cc_final: 0.8582 (mp) REVERT: A 1031 TRP cc_start: 0.7984 (t60) cc_final: 0.7601 (t60) REVERT: A 1056 MET cc_start: 0.8080 (mtm) cc_final: 0.7525 (mtm) REVERT: A 1127 ASP cc_start: 0.8637 (t0) cc_final: 0.8203 (t0) REVERT: A 1291 TYR cc_start: 0.9136 (p90) cc_final: 0.8869 (p90) REVERT: A 1321 ASP cc_start: 0.8878 (t0) cc_final: 0.8571 (t0) REVERT: A 1424 PHE cc_start: 0.8588 (p90) cc_final: 0.8075 (p90) REVERT: A 1435 GLU cc_start: 0.8566 (tt0) cc_final: 0.8145 (tm-30) REVERT: A 1462 ASN cc_start: 0.8960 (t0) cc_final: 0.8730 (m-40) REVERT: A 1507 LYS cc_start: 0.7580 (mttp) cc_final: 0.7138 (mttp) REVERT: A 1571 SER cc_start: 0.8933 (t) cc_final: 0.8647 (p) REVERT: A 1595 TYR cc_start: 0.8516 (p90) cc_final: 0.8170 (p90) REVERT: A 1612 GLN cc_start: 0.9333 (mm-40) cc_final: 0.9022 (mm-40) REVERT: A 1680 GLN cc_start: 0.8218 (mm-40) cc_final: 0.7770 (mp10) REVERT: A 1681 LEU cc_start: 0.9073 (OUTLIER) cc_final: 0.8735 (tp) REVERT: A 1786 GLU cc_start: 0.7560 (mp0) cc_final: 0.6976 (mm-30) REVERT: A 1817 ASN cc_start: 0.7990 (t0) cc_final: 0.7651 (t0) REVERT: A 1842 GLN cc_start: 0.7800 (mt0) cc_final: 0.7546 (mm-40) REVERT: A 1954 GLU cc_start: 0.7763 (tp30) cc_final: 0.7404 (tp30) REVERT: A 1973 ASN cc_start: 0.8496 (t0) cc_final: 0.8174 (t0) REVERT: A 1993 LYS cc_start: 0.8103 (mttt) cc_final: 0.7718 (tttt) REVERT: A 2004 GLN cc_start: 0.8626 (tt0) cc_final: 0.8425 (pt0) REVERT: A 2052 LEU cc_start: 0.9145 (OUTLIER) cc_final: 0.8831 (tp) REVERT: A 2165 MET cc_start: 0.8328 (mtm) cc_final: 0.7807 (mmm) REVERT: A 2172 MET cc_start: 0.8329 (mtp) cc_final: 0.8026 (mtp) REVERT: A 2341 TYR cc_start: 0.9063 (m-10) cc_final: 0.8617 (m-10) REVERT: A 2356 GLU cc_start: 0.8627 (mm-30) cc_final: 0.8142 (mm-30) REVERT: A 2382 ASP cc_start: 0.7409 (p0) cc_final: 0.7193 (p0) REVERT: A 2491 MET cc_start: 0.9444 (ppp) cc_final: 0.9117 (ppp) REVERT: B 118 TYR cc_start: 0.7895 (t80) cc_final: 0.7054 (t80) REVERT: B 230 LEU cc_start: 0.9194 (mt) cc_final: 0.8805 (mp) REVERT: B 700 LEU cc_start: 0.8679 (OUTLIER) cc_final: 0.8432 (mm) REVERT: B 728 GLU cc_start: 0.8251 (mm-30) cc_final: 0.7729 (tp30) REVERT: B 885 GLN cc_start: 0.8727 (mm-40) cc_final: 0.8426 (tp40) REVERT: B 1009 ASN cc_start: 0.8437 (t0) cc_final: 0.7885 (t0) REVERT: B 1205 TYR cc_start: 0.7682 (m-80) cc_final: 0.7475 (m-80) REVERT: B 1236 CYS cc_start: 0.8112 (t) cc_final: 0.7863 (p) REVERT: B 1375 MET cc_start: 0.7163 (ptt) cc_final: 0.6772 (mtm) REVERT: B 1465 ASP cc_start: 0.9372 (t0) cc_final: 0.8889 (p0) REVERT: B 1473 MET cc_start: 0.8744 (ppp) cc_final: 0.8448 (ppp) REVERT: B 1627 MET cc_start: 0.7972 (tpp) cc_final: 0.7698 (tpp) REVERT: B 1677 TYR cc_start: 0.8275 (t80) cc_final: 0.7868 (t80) REVERT: B 1758 MET cc_start: 0.8368 (ptm) cc_final: 0.7973 (ptm) REVERT: B 1817 ASN cc_start: 0.7231 (t0) cc_final: 0.5902 (t0) REVERT: B 1857 LEU cc_start: 0.9187 (mm) cc_final: 0.8902 (mm) REVERT: B 1993 LYS cc_start: 0.8789 (tptp) cc_final: 0.8352 (mtmt) REVERT: B 2056 LEU cc_start: 0.9289 (tt) cc_final: 0.8954 (tt) REVERT: B 2144 ILE cc_start: 0.8412 (OUTLIER) cc_final: 0.8203 (mp) REVERT: B 2183 GLU cc_start: 0.8653 (mm-30) cc_final: 0.8273 (mm-30) REVERT: B 2191 GLU cc_start: 0.7979 (tp30) cc_final: 0.7575 (tp30) REVERT: B 2192 TRP cc_start: 0.8433 (m-10) cc_final: 0.8160 (m-10) REVERT: B 2210 LEU cc_start: 0.9626 (OUTLIER) cc_final: 0.9386 (mp) REVERT: B 2318 GLU cc_start: 0.8254 (tm-30) cc_final: 0.7909 (tm-30) REVERT: B 2332 GLU cc_start: 0.7938 (tm-30) cc_final: 0.7405 (tm-30) REVERT: C 75 GLN cc_start: 0.7274 (tm-30) cc_final: 0.6830 (pt0) REVERT: C 139 ASP cc_start: 0.7558 (m-30) cc_final: 0.7010 (m-30) REVERT: C 263 LEU cc_start: 0.9386 (OUTLIER) cc_final: 0.9114 (mm) REVERT: C 265 LYS cc_start: 0.8953 (tptp) cc_final: 0.8515 (ptpp) REVERT: C 295 GLN cc_start: 0.9040 (mt0) cc_final: 0.8808 (mt0) REVERT: C 341 MET cc_start: 0.8768 (ppp) cc_final: 0.8271 (ppp) REVERT: C 518 LEU cc_start: 0.9290 (tp) cc_final: 0.9080 (tp) REVERT: C 702 LEU cc_start: 0.7491 (OUTLIER) cc_final: 0.7210 (tp) REVERT: C 705 GLU cc_start: 0.8827 (pm20) cc_final: 0.8296 (mp0) REVERT: C 785 MET cc_start: 0.8965 (mmm) cc_final: 0.8574 (mmt) REVERT: C 966 ASP cc_start: 0.8632 (m-30) cc_final: 0.8099 (t70) REVERT: C 1079 MET cc_start: 0.7945 (mmm) cc_final: 0.7597 (mmp) REVERT: C 1097 TYR cc_start: 0.8719 (t80) cc_final: 0.8271 (t80) REVERT: C 1243 ASP cc_start: 0.6947 (t0) cc_final: 0.6692 (t0) REVERT: C 1438 ILE cc_start: 0.9394 (mt) cc_final: 0.9044 (tp) REVERT: C 1463 LYS cc_start: 0.8819 (tptt) cc_final: 0.8513 (tptm) REVERT: C 1465 ASP cc_start: 0.9013 (m-30) cc_final: 0.8096 (t70) REVERT: C 1507 LYS cc_start: 0.8464 (mttt) cc_final: 0.8176 (mtmm) REVERT: C 1568 GLU cc_start: 0.7707 (tt0) cc_final: 0.7307 (mt-10) REVERT: C 1613 LEU cc_start: 0.9002 (tp) cc_final: 0.8765 (tt) REVERT: C 1627 MET cc_start: 0.8877 (OUTLIER) cc_final: 0.8390 (tpp) REVERT: C 1869 ARG cc_start: 0.8513 (tpp80) cc_final: 0.7609 (mtt180) REVERT: C 1956 MET cc_start: 0.8768 (mmm) cc_final: 0.8073 (mmt) REVERT: C 1963 LEU cc_start: 0.9130 (mm) cc_final: 0.8743 (mm) REVERT: C 2183 GLU cc_start: 0.8318 (mm-30) cc_final: 0.7568 (tp30) REVERT: C 2223 GLN cc_start: 0.8727 (tp-100) cc_final: 0.8491 (tp-100) REVERT: C 2232 GLU cc_start: 0.9084 (tm-30) cc_final: 0.8835 (tm-30) REVERT: C 2242 GLN cc_start: 0.8369 (OUTLIER) cc_final: 0.7809 (mp10) REVERT: C 2478 ASP cc_start: 0.8551 (p0) cc_final: 0.8335 (p0) REVERT: D 148 MET cc_start: 0.9003 (tmm) cc_final: 0.8678 (tmm) REVERT: D 156 ASP cc_start: 0.8810 (m-30) cc_final: 0.8534 (m-30) REVERT: D 166 ASN cc_start: 0.8851 (m-40) cc_final: 0.8436 (m110) REVERT: D 187 GLU cc_start: 0.9119 (OUTLIER) cc_final: 0.8708 (tp30) REVERT: D 246 GLU cc_start: 0.8646 (mm-30) cc_final: 0.8344 (mt-10) REVERT: D 299 LYS cc_start: 0.8959 (mmmm) cc_final: 0.8603 (mmmt) REVERT: D 344 GLU cc_start: 0.8410 (mt-10) cc_final: 0.8034 (mp0) REVERT: D 360 LYS cc_start: 0.8282 (mttm) cc_final: 0.7828 (mttp) REVERT: D 374 ASP cc_start: 0.8581 (m-30) cc_final: 0.8126 (t70) REVERT: D 517 ARG cc_start: 0.8986 (ttm-80) cc_final: 0.8706 (mtt180) REVERT: D 552 LYS cc_start: 0.8934 (mtmt) cc_final: 0.8295 (mtpt) REVERT: D 625 LYS cc_start: 0.9341 (mppt) cc_final: 0.9014 (tptt) REVERT: D 764 MET cc_start: 0.7987 (mmm) cc_final: 0.7729 (mmt) REVERT: D 907 LYS cc_start: 0.9026 (mppt) cc_final: 0.8707 (mtmm) REVERT: D 1007 ASN cc_start: 0.7938 (m-40) cc_final: 0.7633 (m-40) REVERT: D 1039 TYR cc_start: 0.7954 (OUTLIER) cc_final: 0.7688 (t80) REVERT: D 1055 LYS cc_start: 0.8555 (mmtp) cc_final: 0.8283 (mtpt) REVERT: D 1079 MET cc_start: 0.8788 (mmm) cc_final: 0.8333 (mmm) REVERT: D 1093 VAL cc_start: 0.9170 (t) cc_final: 0.8730 (p) REVERT: D 1148 ASP cc_start: 0.7702 (t0) cc_final: 0.7172 (t0) REVERT: D 1466 ASP cc_start: 0.9049 (m-30) cc_final: 0.8676 (m-30) REVERT: D 1538 ASP cc_start: 0.8321 (t0) cc_final: 0.8028 (t0) REVERT: D 1750 LEU cc_start: 0.8620 (mm) cc_final: 0.8229 (mp) REVERT: D 1828 ASN cc_start: 0.8275 (t0) cc_final: 0.7771 (m110) REVERT: D 1830 ASP cc_start: 0.7730 (t0) cc_final: 0.6564 (p0) REVERT: D 1842 GLN cc_start: 0.8791 (mt0) cc_final: 0.8287 (mm-40) REVERT: D 1858 ASP cc_start: 0.8238 (m-30) cc_final: 0.7821 (m-30) REVERT: D 1872 GLU cc_start: 0.7597 (tm-30) cc_final: 0.7377 (tm-30) REVERT: D 1884 MET cc_start: 0.7770 (mmm) cc_final: 0.7239 (mmm) REVERT: D 1961 GLN cc_start: 0.9017 (mt0) cc_final: 0.8096 (tm-30) REVERT: D 1974 LEU cc_start: 0.8281 (mt) cc_final: 0.7852 (tp) REVERT: D 1993 LYS cc_start: 0.8467 (mttt) cc_final: 0.8263 (tptp) REVERT: D 2104 ASP cc_start: 0.8258 (m-30) cc_final: 0.7748 (p0) REVERT: D 2230 GLN cc_start: 0.9065 (mt0) cc_final: 0.8632 (mt0) REVERT: D 2288 SER cc_start: 0.8840 (OUTLIER) cc_final: 0.8611 (p) REVERT: D 2443 ASN cc_start: 0.8386 (t0) cc_final: 0.8088 (t0) REVERT: D 2445 CYS cc_start: 0.7934 (t) cc_final: 0.7685 (t) REVERT: E 89 LEU cc_start: 0.8254 (OUTLIER) cc_final: 0.7995 (mp) REVERT: E 144 ASP cc_start: 0.8271 (p0) cc_final: 0.7610 (t70) REVERT: E 150 LEU cc_start: 0.8215 (OUTLIER) cc_final: 0.7626 (mp) REVERT: E 155 MET cc_start: 0.8954 (tmm) cc_final: 0.8282 (tmm) REVERT: E 167 GLU cc_start: 0.8356 (tp30) cc_final: 0.8101 (tp30) REVERT: E 182 TYR cc_start: 0.7723 (m-10) cc_final: 0.7415 (m-80) REVERT: E 337 ASN cc_start: 0.8051 (m-40) cc_final: 0.7363 (t0) REVERT: E 368 LEU cc_start: 0.9362 (tp) cc_final: 0.9134 (tp) REVERT: E 499 CYS cc_start: 0.9037 (m) cc_final: 0.8799 (m) REVERT: E 510 ASN cc_start: 0.8360 (p0) cc_final: 0.7910 (p0) REVERT: E 561 SER cc_start: 0.9468 (m) cc_final: 0.9083 (p) REVERT: E 654 MET cc_start: 0.8984 (mmp) cc_final: 0.8665 (tpp) REVERT: E 655 THR cc_start: 0.9197 (p) cc_final: 0.8929 (t) REVERT: E 705 GLU cc_start: 0.8408 (pp20) cc_final: 0.7392 (mt-10) REVERT: E 742 SER cc_start: 0.8218 (OUTLIER) cc_final: 0.7596 (t) REVERT: E 755 TYR cc_start: 0.8403 (t80) cc_final: 0.8106 (t80) REVERT: E 785 MET cc_start: 0.8265 (mmm) cc_final: 0.7901 (mmt) REVERT: E 803 MET cc_start: 0.9037 (tmm) cc_final: 0.8812 (tmm) REVERT: E 873 SER cc_start: 0.8929 (m) cc_final: 0.8265 (p) REVERT: E 916 GLU cc_start: 0.8664 (mt-10) cc_final: 0.8222 (mp0) REVERT: E 1055 LYS cc_start: 0.8313 (mmtt) cc_final: 0.7963 (mttt) REVERT: E 1067 SER cc_start: 0.8904 (p) cc_final: 0.8506 (t) REVERT: E 1086 GLU cc_start: 0.7840 (pp20) cc_final: 0.7418 (pp20) REVERT: E 1087 GLN cc_start: 0.8732 (tp-100) cc_final: 0.8394 (tp-100) REVERT: E 1090 ASN cc_start: 0.8450 (m-40) cc_final: 0.7414 (p0) REVERT: E 1228 LYS cc_start: 0.8126 (pptt) cc_final: 0.7874 (tppt) REVERT: E 1272 ASP cc_start: 0.8126 (p0) cc_final: 0.7876 (p0) REVERT: E 1361 HIS cc_start: 0.7762 (m90) cc_final: 0.7456 (m90) REVERT: E 1369 ARG cc_start: 0.8534 (mmm160) cc_final: 0.7750 (mmm160) REVERT: E 1642 TYR cc_start: 0.7600 (m-80) cc_final: 0.6726 (m-80) REVERT: E 1756 GLU cc_start: 0.9007 (tp30) cc_final: 0.8635 (tp30) REVERT: E 1786 GLU cc_start: 0.7963 (mm-30) cc_final: 0.7482 (mm-30) REVERT: E 1866 HIS cc_start: 0.8271 (t70) cc_final: 0.7970 (t70) REVERT: E 1874 ASP cc_start: 0.8163 (m-30) cc_final: 0.7209 (t70) REVERT: E 1881 MET cc_start: 0.8941 (tmm) cc_final: 0.8301 (tmm) REVERT: E 1965 GLN cc_start: 0.8674 (tp40) cc_final: 0.8336 (tp-100) REVERT: E 1974 LEU cc_start: 0.8570 (mp) cc_final: 0.8052 (mt) REVERT: E 2029 MET cc_start: 0.8621 (ttm) cc_final: 0.8223 (mtt) REVERT: E 2172 MET cc_start: 0.8653 (mtt) cc_final: 0.8299 (mtp) REVERT: E 2181 GLN cc_start: 0.8288 (tp40) cc_final: 0.7952 (tt0) REVERT: E 2200 GLU cc_start: 0.8607 (tm-30) cc_final: 0.8169 (tm-30) REVERT: E 2225 THR cc_start: 0.9314 (m) cc_final: 0.9081 (p) REVERT: E 2317 MET cc_start: 0.9344 (ttm) cc_final: 0.9130 (ttm) REVERT: E 2355 GLN cc_start: 0.8124 (tm-30) cc_final: 0.7693 (tm-30) REVERT: F 7 PHE cc_start: 0.5422 (m-80) cc_final: 0.4133 (t80) REVERT: F 92 GLU cc_start: 0.8637 (pm20) cc_final: 0.8300 (mp0) REVERT: F 177 ASN cc_start: 0.8798 (t0) cc_final: 0.8377 (m-40) REVERT: F 215 ASP cc_start: 0.8397 (m-30) cc_final: 0.8047 (m-30) REVERT: F 329 LEU cc_start: 0.9042 (tp) cc_final: 0.8545 (mt) REVERT: F 334 ILE cc_start: 0.9252 (mt) cc_final: 0.9043 (tp) REVERT: F 444 ILE cc_start: 0.8268 (mm) cc_final: 0.7874 (mm) REVERT: F 492 LEU cc_start: 0.8760 (OUTLIER) cc_final: 0.8491 (mm) REVERT: F 530 ASP cc_start: 0.8298 (p0) cc_final: 0.7639 (p0) REVERT: F 625 TYR cc_start: 0.7721 (t80) cc_final: 0.7080 (t80) REVERT: F 697 TRP cc_start: 0.8571 (m100) cc_final: 0.8275 (m100) REVERT: F 775 GLU cc_start: 0.8171 (tt0) cc_final: 0.7891 (tt0) REVERT: F 777 GLU cc_start: 0.7712 (pm20) cc_final: 0.7250 (pm20) REVERT: F 809 TRP cc_start: 0.8806 (m-90) cc_final: 0.7831 (m-10) REVERT: F 914 VAL cc_start: 0.9257 (OUTLIER) cc_final: 0.9051 (m) REVERT: F 1076 GLU cc_start: 0.9032 (tm-30) cc_final: 0.8814 (tm-30) REVERT: F 1215 GLU cc_start: 0.8956 (mt-10) cc_final: 0.8482 (mm-30) REVERT: F 1353 LEU cc_start: 0.9354 (OUTLIER) cc_final: 0.9041 (mm) REVERT: F 1363 MET cc_start: 0.7582 (mmp) cc_final: 0.6248 (mmm) REVERT: F 1400 ARG cc_start: 0.7939 (mtt180) cc_final: 0.7528 (mtt-85) REVERT: F 1407 LEU cc_start: 0.9621 (tp) cc_final: 0.9374 (tt) REVERT: F 1627 GLU cc_start: 0.9340 (mt-10) cc_final: 0.9068 (mm-30) REVERT: F 1695 MET cc_start: 0.9521 (mmm) cc_final: 0.8872 (mpp) REVERT: F 1696 LEU cc_start: 0.8827 (mp) cc_final: 0.8378 (mp) REVERT: F 1769 ASP cc_start: 0.9154 (m-30) cc_final: 0.8297 (t0) REVERT: F 1938 THR cc_start: 0.8791 (p) cc_final: 0.8438 (t) REVERT: F 1966 ASN cc_start: 0.8502 (m-40) cc_final: 0.8157 (m110) REVERT: F 2039 SER cc_start: 0.8120 (t) cc_final: 0.7726 (p) REVERT: F 2045 ILE cc_start: 0.8471 (OUTLIER) cc_final: 0.8210 (tp) outliers start: 344 outliers final: 287 residues processed: 2292 average time/residue: 0.9273 time to fit residues: 3790.4501 Evaluate side-chains 2256 residues out of total 12188 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 308 poor density : 1948 time to evaluate : 9.232 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 122 LEU Chi-restraints excluded: chain A residue 147 SER Chi-restraints excluded: chain A residue 148 MET Chi-restraints excluded: chain A residue 150 LEU Chi-restraints excluded: chain A residue 169 LEU Chi-restraints excluded: chain A residue 227 ILE Chi-restraints excluded: chain A residue 301 SER Chi-restraints excluded: chain A residue 427 THR Chi-restraints excluded: chain A residue 428 VAL Chi-restraints excluded: chain A residue 457 LEU Chi-restraints excluded: chain A residue 473 ASP Chi-restraints excluded: chain A residue 498 LEU Chi-restraints excluded: chain A residue 521 THR Chi-restraints excluded: chain A residue 525 ASN Chi-restraints excluded: chain A residue 565 LEU Chi-restraints excluded: chain A residue 603 ASP Chi-restraints excluded: chain A residue 672 ASP Chi-restraints excluded: chain A residue 688 LEU Chi-restraints excluded: chain A residue 722 ASP Chi-restraints excluded: chain A residue 761 GLN Chi-restraints excluded: chain A residue 802 ILE Chi-restraints excluded: chain A residue 881 VAL Chi-restraints excluded: chain A residue 892 GLN Chi-restraints excluded: chain A residue 934 LEU Chi-restraints excluded: chain A residue 983 THR Chi-restraints excluded: chain A residue 1002 GLU Chi-restraints excluded: chain A residue 1034 VAL Chi-restraints excluded: chain A residue 1108 THR Chi-restraints excluded: chain A residue 1111 ILE Chi-restraints excluded: chain A residue 1149 CYS Chi-restraints excluded: chain A residue 1161 VAL Chi-restraints excluded: chain A residue 1162 ILE Chi-restraints excluded: chain A residue 1170 LEU Chi-restraints excluded: chain A residue 1193 ASP Chi-restraints excluded: chain A residue 1217 VAL Chi-restraints excluded: chain A residue 1247 VAL Chi-restraints excluded: chain A residue 1295 ASP Chi-restraints excluded: chain A residue 1332 VAL Chi-restraints excluded: chain A residue 1359 ILE Chi-restraints excluded: chain A residue 1397 ASN Chi-restraints excluded: chain A residue 1446 THR Chi-restraints excluded: chain A residue 1465 ASP Chi-restraints excluded: chain A residue 1498 VAL Chi-restraints excluded: chain A residue 1522 SER Chi-restraints excluded: chain A residue 1526 ASP Chi-restraints excluded: chain A residue 1561 ASP Chi-restraints excluded: chain A residue 1605 LEU Chi-restraints excluded: chain A residue 1646 VAL Chi-restraints excluded: chain A residue 1681 LEU Chi-restraints excluded: chain A residue 1683 ASP Chi-restraints excluded: chain A residue 1690 LEU Chi-restraints excluded: chain A residue 1707 VAL Chi-restraints excluded: chain A residue 1732 ILE Chi-restraints excluded: chain A residue 1758 MET Chi-restraints excluded: chain A residue 1775 THR Chi-restraints excluded: chain A residue 1777 MET Chi-restraints excluded: chain A residue 1857 LEU Chi-restraints excluded: chain A residue 1871 LEU Chi-restraints excluded: chain A residue 1900 THR Chi-restraints excluded: chain A residue 2002 THR Chi-restraints excluded: chain A residue 2016 LEU Chi-restraints excluded: chain A residue 2052 LEU Chi-restraints excluded: chain A residue 2073 LYS Chi-restraints excluded: chain A residue 2164 VAL Chi-restraints excluded: chain A residue 2166 GLU Chi-restraints excluded: chain A residue 2227 LEU Chi-restraints excluded: chain A residue 2325 ASP Chi-restraints excluded: chain A residue 2381 THR Chi-restraints excluded: chain A residue 2477 ILE Chi-restraints excluded: chain A residue 2481 THR Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 207 VAL Chi-restraints excluded: chain B residue 464 VAL Chi-restraints excluded: chain B residue 491 HIS Chi-restraints excluded: chain B residue 536 ILE Chi-restraints excluded: chain B residue 624 ASP Chi-restraints excluded: chain B residue 664 THR Chi-restraints excluded: chain B residue 700 LEU Chi-restraints excluded: chain B residue 707 VAL Chi-restraints excluded: chain B residue 712 LEU Chi-restraints excluded: chain B residue 769 THR Chi-restraints excluded: chain B residue 948 THR Chi-restraints excluded: chain B residue 977 VAL Chi-restraints excluded: chain B residue 982 LYS Chi-restraints excluded: chain B residue 1012 VAL Chi-restraints excluded: chain B residue 1014 SER Chi-restraints excluded: chain B residue 1061 LEU Chi-restraints excluded: chain B residue 1072 ASP Chi-restraints excluded: chain B residue 1116 THR Chi-restraints excluded: chain B residue 1124 ARG Chi-restraints excluded: chain B residue 1132 ASN Chi-restraints excluded: chain B residue 1157 THR Chi-restraints excluded: chain B residue 1158 ILE Chi-restraints excluded: chain B residue 1229 ASN Chi-restraints excluded: chain B residue 1326 ASP Chi-restraints excluded: chain B residue 1357 LEU Chi-restraints excluded: chain B residue 1372 CYS Chi-restraints excluded: chain B residue 1398 SER Chi-restraints excluded: chain B residue 1446 THR Chi-restraints excluded: chain B residue 1454 ASP Chi-restraints excluded: chain B residue 1552 ASP Chi-restraints excluded: chain B residue 1663 LEU Chi-restraints excluded: chain B residue 1696 ASP Chi-restraints excluded: chain B residue 1887 LEU Chi-restraints excluded: chain B residue 1892 ASP Chi-restraints excluded: chain B residue 1896 LEU Chi-restraints excluded: chain B residue 1963 LEU Chi-restraints excluded: chain B residue 2063 LEU Chi-restraints excluded: chain B residue 2086 GLU Chi-restraints excluded: chain B residue 2113 GLN Chi-restraints excluded: chain B residue 2144 ILE Chi-restraints excluded: chain B residue 2210 LEU Chi-restraints excluded: chain B residue 2222 LEU Chi-restraints excluded: chain B residue 2273 CYS Chi-restraints excluded: chain B residue 2385 THR Chi-restraints excluded: chain B residue 2428 ASP Chi-restraints excluded: chain B residue 2429 VAL Chi-restraints excluded: chain B residue 2503 THR Chi-restraints excluded: chain C residue 158 GLU Chi-restraints excluded: chain C residue 198 THR Chi-restraints excluded: chain C residue 244 SER Chi-restraints excluded: chain C residue 263 LEU Chi-restraints excluded: chain C residue 297 ILE Chi-restraints excluded: chain C residue 315 THR Chi-restraints excluded: chain C residue 378 LEU Chi-restraints excluded: chain C residue 394 ASN Chi-restraints excluded: chain C residue 452 LEU Chi-restraints excluded: chain C residue 473 ASP Chi-restraints excluded: chain C residue 558 ASP Chi-restraints excluded: chain C residue 560 VAL Chi-restraints excluded: chain C residue 700 LEU Chi-restraints excluded: chain C residue 702 LEU Chi-restraints excluded: chain C residue 722 ASP Chi-restraints excluded: chain C residue 768 SER Chi-restraints excluded: chain C residue 847 LEU Chi-restraints excluded: chain C residue 859 LEU Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 932 ASN Chi-restraints excluded: chain C residue 1014 SER Chi-restraints excluded: chain C residue 1072 ASP Chi-restraints excluded: chain C residue 1103 ASN Chi-restraints excluded: chain C residue 1358 ARG Chi-restraints excluded: chain C residue 1458 THR Chi-restraints excluded: chain C residue 1526 ASP Chi-restraints excluded: chain C residue 1543 ASN Chi-restraints excluded: chain C residue 1586 LEU Chi-restraints excluded: chain C residue 1627 MET Chi-restraints excluded: chain C residue 1702 ASP Chi-restraints excluded: chain C residue 1710 THR Chi-restraints excluded: chain C residue 1754 SER Chi-restraints excluded: chain C residue 1775 THR Chi-restraints excluded: chain C residue 1796 LEU Chi-restraints excluded: chain C residue 1818 VAL Chi-restraints excluded: chain C residue 1824 ASP Chi-restraints excluded: chain C residue 1830 ASP Chi-restraints excluded: chain C residue 1912 ASP Chi-restraints excluded: chain C residue 2052 LEU Chi-restraints excluded: chain C residue 2094 SER Chi-restraints excluded: chain C residue 2141 VAL Chi-restraints excluded: chain C residue 2177 ASP Chi-restraints excluded: chain C residue 2242 GLN Chi-restraints excluded: chain C residue 2287 ASP Chi-restraints excluded: chain C residue 2337 LEU Chi-restraints excluded: chain C residue 2360 LEU Chi-restraints excluded: chain C residue 2441 LEU Chi-restraints excluded: chain D residue 101 SER Chi-restraints excluded: chain D residue 120 THR Chi-restraints excluded: chain D residue 129 LEU Chi-restraints excluded: chain D residue 162 LEU Chi-restraints excluded: chain D residue 164 LEU Chi-restraints excluded: chain D residue 187 GLU Chi-restraints excluded: chain D residue 239 ILE Chi-restraints excluded: chain D residue 255 ILE Chi-restraints excluded: chain D residue 310 ASN Chi-restraints excluded: chain D residue 475 LEU Chi-restraints excluded: chain D residue 551 LEU Chi-restraints excluded: chain D residue 575 ASP Chi-restraints excluded: chain D residue 664 THR Chi-restraints excluded: chain D residue 682 ASP Chi-restraints excluded: chain D residue 684 ASP Chi-restraints excluded: chain D residue 696 ILE Chi-restraints excluded: chain D residue 734 LEU Chi-restraints excluded: chain D residue 763 GLU Chi-restraints excluded: chain D residue 778 LEU Chi-restraints excluded: chain D residue 802 ILE Chi-restraints excluded: chain D residue 922 LEU Chi-restraints excluded: chain D residue 940 GLU Chi-restraints excluded: chain D residue 965 ASP Chi-restraints excluded: chain D residue 983 THR Chi-restraints excluded: chain D residue 1037 LEU Chi-restraints excluded: chain D residue 1039 TYR Chi-restraints excluded: chain D residue 1072 ASP Chi-restraints excluded: chain D residue 1111 ILE Chi-restraints excluded: chain D residue 1142 SER Chi-restraints excluded: chain D residue 1169 LEU Chi-restraints excluded: chain D residue 1173 GLU Chi-restraints excluded: chain D residue 1221 ILE Chi-restraints excluded: chain D residue 1275 SER Chi-restraints excluded: chain D residue 1283 SER Chi-restraints excluded: chain D residue 1302 VAL Chi-restraints excluded: chain D residue 1309 ASP Chi-restraints excluded: chain D residue 1322 TYR Chi-restraints excluded: chain D residue 1357 LEU Chi-restraints excluded: chain D residue 1423 LEU Chi-restraints excluded: chain D residue 1428 THR Chi-restraints excluded: chain D residue 1438 ILE Chi-restraints excluded: chain D residue 1561 ASP Chi-restraints excluded: chain D residue 1614 VAL Chi-restraints excluded: chain D residue 1628 GLU Chi-restraints excluded: chain D residue 1689 THR Chi-restraints excluded: chain D residue 1707 VAL Chi-restraints excluded: chain D residue 1794 ARG Chi-restraints excluded: chain D residue 1846 MET Chi-restraints excluded: chain D residue 1887 LEU Chi-restraints excluded: chain D residue 1889 LEU Chi-restraints excluded: chain D residue 1907 LEU Chi-restraints excluded: chain D residue 1952 ILE Chi-restraints excluded: chain D residue 1976 ILE Chi-restraints excluded: chain D residue 2050 GLU Chi-restraints excluded: chain D residue 2086 GLU Chi-restraints excluded: chain D residue 2180 SER Chi-restraints excluded: chain D residue 2207 ASP Chi-restraints excluded: chain D residue 2213 LEU Chi-restraints excluded: chain D residue 2288 SER Chi-restraints excluded: chain D residue 2305 LEU Chi-restraints excluded: chain D residue 2337 LEU Chi-restraints excluded: chain E residue 89 LEU Chi-restraints excluded: chain E residue 147 SER Chi-restraints excluded: chain E residue 150 LEU Chi-restraints excluded: chain E residue 247 LEU Chi-restraints excluded: chain E residue 295 GLN Chi-restraints excluded: chain E residue 414 LEU Chi-restraints excluded: chain E residue 491 HIS Chi-restraints excluded: chain E residue 521 THR Chi-restraints excluded: chain E residue 572 ASP Chi-restraints excluded: chain E residue 593 LEU Chi-restraints excluded: chain E residue 664 THR Chi-restraints excluded: chain E residue 711 VAL Chi-restraints excluded: chain E residue 742 SER Chi-restraints excluded: chain E residue 753 VAL Chi-restraints excluded: chain E residue 768 SER Chi-restraints excluded: chain E residue 802 ILE Chi-restraints excluded: chain E residue 923 THR Chi-restraints excluded: chain E residue 934 LEU Chi-restraints excluded: chain E residue 1037 LEU Chi-restraints excluded: chain E residue 1088 VAL Chi-restraints excluded: chain E residue 1120 GLU Chi-restraints excluded: chain E residue 1126 VAL Chi-restraints excluded: chain E residue 1248 MET Chi-restraints excluded: chain E residue 1360 ILE Chi-restraints excluded: chain E residue 1374 LEU Chi-restraints excluded: chain E residue 1446 THR Chi-restraints excluded: chain E residue 1526 ASP Chi-restraints excluded: chain E residue 1579 SER Chi-restraints excluded: chain E residue 1636 GLN Chi-restraints excluded: chain E residue 1660 TRP Chi-restraints excluded: chain E residue 1662 LYS Chi-restraints excluded: chain E residue 1685 ASN Chi-restraints excluded: chain E residue 1739 SER Chi-restraints excluded: chain E residue 1751 ASN Chi-restraints excluded: chain E residue 1888 HIS Chi-restraints excluded: chain E residue 1889 LEU Chi-restraints excluded: chain E residue 1912 ASP Chi-restraints excluded: chain E residue 1977 ASP Chi-restraints excluded: chain E residue 1995 LEU Chi-restraints excluded: chain E residue 2056 LEU Chi-restraints excluded: chain E residue 2077 GLU Chi-restraints excluded: chain E residue 2175 GLU Chi-restraints excluded: chain E residue 2237 GLN Chi-restraints excluded: chain E residue 2304 LEU Chi-restraints excluded: chain E residue 2359 LYS Chi-restraints excluded: chain F residue 34 ASP Chi-restraints excluded: chain F residue 105 VAL Chi-restraints excluded: chain F residue 279 THR Chi-restraints excluded: chain F residue 387 LEU Chi-restraints excluded: chain F residue 438 MET Chi-restraints excluded: chain F residue 471 LEU Chi-restraints excluded: chain F residue 492 LEU Chi-restraints excluded: chain F residue 546 LEU Chi-restraints excluded: chain F residue 615 LEU Chi-restraints excluded: chain F residue 616 ASP Chi-restraints excluded: chain F residue 672 VAL Chi-restraints excluded: chain F residue 681 HIS Chi-restraints excluded: chain F residue 682 MET Chi-restraints excluded: chain F residue 749 THR Chi-restraints excluded: chain F residue 751 THR Chi-restraints excluded: chain F residue 885 VAL Chi-restraints excluded: chain F residue 908 VAL Chi-restraints excluded: chain F residue 913 VAL Chi-restraints excluded: chain F residue 914 VAL Chi-restraints excluded: chain F residue 946 LYS Chi-restraints excluded: chain F residue 949 SER Chi-restraints excluded: chain F residue 1097 LEU Chi-restraints excluded: chain F residue 1218 LYS Chi-restraints excluded: chain F residue 1253 VAL Chi-restraints excluded: chain F residue 1353 LEU Chi-restraints excluded: chain F residue 1430 VAL Chi-restraints excluded: chain F residue 1451 LEU Chi-restraints excluded: chain F residue 1493 THR Chi-restraints excluded: chain F residue 1568 THR Chi-restraints excluded: chain F residue 1572 ASP Chi-restraints excluded: chain F residue 1587 LEU Chi-restraints excluded: chain F residue 1691 VAL Chi-restraints excluded: chain F residue 1890 ILE Chi-restraints excluded: chain F residue 2044 ASP Chi-restraints excluded: chain F residue 2045 ILE Chi-restraints excluded: chain F residue 2057 LEU Chi-restraints excluded: chain F residue 2153 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1419 random chunks: chunk 690 optimal weight: 0.9980 chunk 894 optimal weight: 0.8980 chunk 1199 optimal weight: 3.9990 chunk 344 optimal weight: 3.9990 chunk 1037 optimal weight: 2.9990 chunk 166 optimal weight: 6.9990 chunk 312 optimal weight: 2.9990 chunk 1127 optimal weight: 8.9990 chunk 471 optimal weight: 0.7980 chunk 1157 optimal weight: 2.9990 chunk 142 optimal weight: 1.9990 overall best weight: 1.5384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 465 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 511 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 669 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 761 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 892 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1265 GLN A1815 GLN B 222 ASN ** B 701 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 932 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2113 GLN B2230 GLN ** B2414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2459 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1289 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1667 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1888 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1916 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1958 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C2252 ASN ** C2452 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 222 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 295 GLN D 626 GLN D1361 HIS ** D1752 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1888 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2059 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D2452 HIS E 505 GLN E 584 ASN ** E 879 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1282 GLN ** E1304 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1509 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 786 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 980 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 989 GLN ** F1049 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1143 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1530 HIS ** 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 = 0.3274 r_free = 0.3274 target = 0.086419 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3009 r_free = 0.3009 target = 0.072818 restraints weight = 357129.593| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 25)----------------| | r_work = 0.3054 r_free = 0.3054 target = 0.075032 restraints weight = 183367.591| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3083 r_free = 0.3083 target = 0.076535 restraints weight = 112585.376| |-----------------------------------------------------------------------------| r_work (final): 0.3078 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8183 moved from start: 0.6166 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.088 115408 Z= 0.253 Angle : 0.654 14.366 156854 Z= 0.326 Chirality : 0.043 0.419 17324 Planarity : 0.005 0.138 20447 Dihedral : 4.455 35.834 15540 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 16.40 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.16 % Favored : 96.73 % Rotamer: Outliers : 2.99 % Allowed : 20.58 % Favored : 76.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.90 % 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: 0.85 (0.07), residues: 14197 helix: 1.58 (0.07), residues: 5666 sheet: 0.43 (0.10), residues: 2651 loop : -0.29 (0.08), residues: 5880 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.002 TRP E1769 HIS 0.024 0.001 HIS D1888 PHE 0.043 0.002 PHE E1768 TYR 0.043 0.002 TYR B2185 ARG 0.017 0.001 ARG C1873 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 52771.98 seconds wall clock time: 909 minutes 33.64 seconds (54573.64 seconds total)