Starting phenix.real_space_refine on Sat Apr 6 19:56:59 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tep_41194/04_2024/8tep_41194.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tep_41194/04_2024/8tep_41194.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tep_41194/04_2024/8tep_41194.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tep_41194/04_2024/8tep_41194.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tep_41194/04_2024/8tep_41194.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tep_41194/04_2024/8tep_41194.pdb" } resolution = 3.5 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= 0.002 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 604 5.16 5 C 72011 2.51 5 N 19819 2.21 5 O 20553 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 1473": "NH1" <-> "NH2" Residue "A ARG 1480": "NH1" <-> "NH2" Residue "A ARG 1483": "NH1" <-> "NH2" Residue "A ARG 1485": "NH1" <-> "NH2" Residue "A ARG 1492": "NH1" <-> "NH2" Residue "A ARG 1493": "NH1" <-> "NH2" Residue "A ARG 1496": "NH1" <-> "NH2" Residue "A ARG 1507": "NH1" <-> "NH2" Residue "A ARG 1520": "NH1" <-> "NH2" Residue "A ARG 1527": "NH1" <-> "NH2" Residue "A ARG 1548": "NH1" <-> "NH2" Residue "A ARG 1569": "NH1" <-> "NH2" Residue "A ARG 1571": "NH1" <-> "NH2" Residue "A ARG 1573": "NH1" <-> "NH2" Residue "A ARG 1574": "NH1" <-> "NH2" Residue "A ARG 1579": "NH1" <-> "NH2" Residue "A ARG 1594": "NH1" <-> "NH2" Residue "A ARG 1621": "NH1" <-> "NH2" Residue "A ARG 1625": "NH1" <-> "NH2" Residue "A ARG 1630": "NH1" <-> "NH2" Residue "A ARG 1631": "NH1" <-> "NH2" Residue "A ARG 1632": "NH1" <-> "NH2" Residue "A ARG 1645": "NH1" <-> "NH2" Residue "A ARG 1660": "NH1" <-> "NH2" Residue "A ARG 1672": "NH1" <-> "NH2" Residue "A ARG 1707": "NH1" <-> "NH2" Residue "A ARG 1740": "NH1" <-> "NH2" Residue "A ARG 1915": "NH1" <-> "NH2" Residue "A ARG 1918": "NH1" <-> "NH2" Residue "A ARG 1972": "NH1" <-> "NH2" Residue "A ARG 1977": "NH1" <-> "NH2" Residue "A ARG 1984": "NH1" <-> "NH2" Residue "A ARG 1986": "NH1" <-> "NH2" Residue "A ARG 1990": "NH1" <-> "NH2" Residue "A ARG 1993": "NH1" <-> "NH2" Residue "A ARG 1995": "NH1" <-> "NH2" Residue "A ARG 2022": "NH1" <-> "NH2" Residue "A ARG 2023": "NH1" <-> "NH2" Residue "A ARG 2025": "NH1" <-> "NH2" Residue "A ARG 2029": "NH1" <-> "NH2" Residue "A ARG 2033": "NH1" <-> "NH2" Residue "A ARG 2051": "NH1" <-> "NH2" Residue "A ARG 2054": "NH1" <-> "NH2" Residue "A ARG 2065": "NH1" <-> "NH2" Residue "A ARG 2104": "NH1" <-> "NH2" Residue "A ARG 2113": "NH1" <-> "NH2" Residue "A ARG 2152": "NH1" <-> "NH2" Residue "A ARG 2172": "NH1" <-> "NH2" Residue "A ARG 2180": "NH1" <-> "NH2" Residue "A ARG 2215": "NH1" <-> "NH2" Residue "A ARG 2218": "NH1" <-> "NH2" Residue "A ARG 2222": "NH1" <-> "NH2" Residue "A ARG 2236": "NH1" <-> "NH2" Residue "B ARG 5": "NH1" <-> "NH2" Residue "B ARG 17": "NH1" <-> "NH2" Residue "B ARG 19": "NH1" <-> "NH2" Residue "B ARG 49": "NH1" <-> "NH2" Residue "B ARG 66": "NH1" <-> "NH2" Residue "B ARG 83": "NH1" <-> "NH2" Residue "B ARG 98": "NH1" <-> "NH2" Residue "B ARG 101": "NH1" <-> "NH2" Residue "B ARG 112": "NH1" <-> "NH2" Residue "B ARG 133": "NH1" <-> "NH2" Residue "B ARG 179": "NH1" <-> "NH2" Residue "B ARG 180": "NH1" <-> "NH2" Residue "B ARG 193": "NH1" <-> "NH2" Residue "B ARG 199": "NH1" <-> "NH2" Residue "B ARG 211": "NH1" <-> "NH2" Residue "B ARG 226": "NH1" <-> "NH2" Residue "B ARG 227": "NH1" <-> "NH2" Residue "B ARG 247": "NH1" <-> "NH2" Residue "B ARG 266": "NH1" <-> "NH2" Residue "B ARG 288": "NH1" <-> "NH2" Residue "B ARG 302": "NH1" <-> "NH2" Residue "B ARG 315": "NH1" <-> "NH2" Residue "B ARG 327": "NH1" <-> "NH2" Residue "B ARG 337": "NH1" <-> "NH2" Residue "B ARG 346": "NH1" <-> "NH2" Residue "B ARG 354": "NH1" <-> "NH2" Residue "B ARG 358": "NH1" <-> "NH2" Residue "B ARG 368": "NH1" <-> "NH2" Residue "B ARG 369": "NH1" <-> "NH2" Residue "B ARG 372": "NH1" <-> "NH2" Residue "B ARG 382": "NH1" <-> "NH2" Residue "B ARG 417": "NH1" <-> "NH2" Residue "B ARG 446": "NH1" <-> "NH2" Residue "B ARG 447": "NH1" <-> "NH2" Residue "B ARG 448": "NH1" <-> "NH2" Residue "B ARG 455": "NH1" <-> "NH2" Residue "B ARG 501": "NH1" <-> "NH2" Residue "B ARG 506": "NH1" <-> "NH2" Residue "B ARG 520": "NH1" <-> "NH2" Residue "C ARG 1473": "NH1" <-> "NH2" Residue "C ARG 1480": "NH1" <-> "NH2" Residue "C ARG 1483": "NH1" <-> "NH2" Residue "C ARG 1485": "NH1" <-> "NH2" Residue "C ARG 1492": "NH1" <-> "NH2" Residue "C ARG 1493": "NH1" <-> "NH2" Residue "C ARG 1496": "NH1" <-> "NH2" Residue "C ARG 1507": "NH1" <-> "NH2" Residue "C ARG 1520": "NH1" <-> "NH2" Residue "C ARG 1527": "NH1" <-> "NH2" Residue "C ARG 1548": "NH1" <-> "NH2" Residue "C ARG 1569": "NH1" <-> "NH2" Residue "C ARG 1571": "NH1" <-> "NH2" Residue "C ARG 1573": "NH1" <-> "NH2" Residue "C ARG 1574": "NH1" <-> "NH2" Residue "C ARG 1579": "NH1" <-> "NH2" Residue "C ARG 1594": "NH1" <-> "NH2" Residue "C ARG 1621": "NH1" <-> "NH2" Residue "C ARG 1625": "NH1" <-> "NH2" Residue "C ARG 1630": "NH1" <-> "NH2" Residue "C ARG 1631": "NH1" <-> "NH2" Residue "C ARG 1632": "NH1" <-> "NH2" Residue "C ARG 1645": "NH1" <-> "NH2" Residue "C ARG 1660": "NH1" <-> "NH2" Residue "C ARG 1672": "NH1" <-> "NH2" Residue "C ARG 1707": "NH1" <-> "NH2" Residue "C ARG 1740": "NH1" <-> "NH2" Residue "C ARG 1915": "NH1" <-> "NH2" Residue "C ARG 1918": "NH1" <-> "NH2" Residue "C ARG 1972": "NH1" <-> "NH2" Residue "C ARG 1977": "NH1" <-> "NH2" Residue "C ARG 1984": "NH1" <-> "NH2" Residue "C ARG 1986": "NH1" <-> "NH2" Residue "C ARG 1990": "NH1" <-> "NH2" Residue "C ARG 1993": "NH1" <-> "NH2" Residue "C ARG 1995": "NH1" <-> "NH2" Residue "C ARG 2022": "NH1" <-> "NH2" Residue "C ARG 2023": "NH1" <-> "NH2" Residue "C ARG 2025": "NH1" <-> "NH2" Residue "C ARG 2029": "NH1" <-> "NH2" Residue "C ARG 2033": "NH1" <-> "NH2" Residue "C ARG 2051": "NH1" <-> "NH2" Residue "C ARG 2054": "NH1" <-> "NH2" Residue "C ARG 2065": "NH1" <-> "NH2" Residue "C ARG 2104": "NH1" <-> "NH2" Residue "C ARG 2113": "NH1" <-> "NH2" Residue "C ARG 2152": "NH1" <-> "NH2" Residue "C ARG 2172": "NH1" <-> "NH2" Residue "C ARG 2180": "NH1" <-> "NH2" Residue "C ARG 2215": "NH1" <-> "NH2" Residue "C ARG 2218": "NH1" <-> "NH2" Residue "C ARG 2222": "NH1" <-> "NH2" Residue "C ARG 2236": "NH1" <-> "NH2" Residue "D ARG 49": "NH1" <-> "NH2" Residue "D ARG 66": "NH1" <-> "NH2" Residue "D ARG 83": "NH1" <-> "NH2" Residue "D ARG 98": "NH1" <-> "NH2" Residue "D ARG 101": "NH1" <-> "NH2" Residue "D ARG 112": "NH1" <-> "NH2" Residue "D ARG 133": "NH1" <-> "NH2" Residue "D ARG 179": "NH1" <-> "NH2" Residue "D ARG 180": "NH1" <-> "NH2" Residue "D ARG 193": "NH1" <-> "NH2" Residue "D ARG 199": "NH1" <-> "NH2" Residue "D ARG 211": "NH1" <-> "NH2" Residue "D ARG 226": "NH1" <-> "NH2" Residue "D ARG 227": "NH1" <-> "NH2" Residue "D ARG 247": "NH1" <-> "NH2" Residue "D ARG 266": "NH1" <-> "NH2" Residue "D ARG 288": "NH1" <-> "NH2" Residue "D ARG 302": "NH1" <-> "NH2" Residue "D ARG 315": "NH1" <-> "NH2" Residue "D ARG 327": "NH1" <-> "NH2" Residue "D ARG 337": "NH1" <-> "NH2" Residue "D ARG 346": "NH1" <-> "NH2" Residue "D ARG 354": "NH1" <-> "NH2" Residue "D ARG 358": "NH1" <-> "NH2" Residue "D ARG 372": "NH1" <-> "NH2" Residue "D ARG 382": "NH1" <-> "NH2" Residue "D ARG 417": "NH1" <-> "NH2" Residue "D ARG 446": "NH1" <-> "NH2" Residue "D ARG 447": "NH1" <-> "NH2" Residue "D ARG 448": "NH1" <-> "NH2" Residue "D ARG 455": "NH1" <-> "NH2" Residue "D ARG 501": "NH1" <-> "NH2" Residue "D ARG 506": "NH1" <-> "NH2" Residue "E ARG 25": "NH1" <-> "NH2" Residue "E ARG 29": "NH1" <-> "NH2" Residue "E ARG 32": "NH1" <-> "NH2" Residue "E ARG 33": "NH1" <-> "NH2" Residue "E ARG 43": "NH1" <-> "NH2" Residue "E ARG 48": "NH1" <-> "NH2" Residue "E ARG 55": "NH1" <-> "NH2" Residue "E ARG 57": "NH1" <-> "NH2" Residue "E ARG 59": "NH1" <-> "NH2" Residue "E ARG 62": "NH1" <-> "NH2" Residue "E ARG 66": "NH1" <-> "NH2" Residue "E ARG 71": "NH1" <-> "NH2" Residue "E ARG 82": "NH1" <-> "NH2" Residue "E ARG 194": "NH1" <-> "NH2" Residue "E ARG 200": "NH1" <-> "NH2" Residue "E ARG 224": "NH1" <-> "NH2" Residue "E ARG 227": "NH1" <-> "NH2" Residue "E ARG 234": "NH1" <-> "NH2" Residue "E ARG 237": "NH1" <-> "NH2" Residue "E ARG 295": "NH1" <-> "NH2" Residue "E ARG 314": "NH1" <-> "NH2" Residue "E ARG 321": "NH1" <-> "NH2" Residue "E ARG 340": "NH1" <-> "NH2" Residue "E ARG 346": "NH1" <-> "NH2" Residue "E ARG 364": "NH1" <-> "NH2" Residue "E ARG 369": "NH1" <-> "NH2" Residue "E ARG 374": "NH1" <-> "NH2" Residue "E ARG 409": "NH1" <-> "NH2" Residue "E ARG 410": "NH1" <-> "NH2" Residue "E ARG 418": "NH1" <-> "NH2" Residue "E ARG 431": "NH1" <-> "NH2" Residue "E ARG 456": "NH1" <-> "NH2" Residue "E ARG 496": "NH1" <-> "NH2" Residue "E ARG 503": "NH1" <-> "NH2" Residue "E ARG 512": "NH1" <-> "NH2" Residue "E ARG 535": "NH1" <-> "NH2" Residue "E ARG 542": "NH1" <-> "NH2" Residue "E ARG 582": "NH1" <-> "NH2" Residue "E ARG 583": "NH1" <-> "NH2" Residue "E ARG 600": "NH1" <-> "NH2" Residue "E ARG 608": "NH1" <-> "NH2" Residue "E ARG 610": "NH1" <-> "NH2" Residue "F ARG 9": "NH1" <-> "NH2" Residue "F ARG 25": "NH1" <-> "NH2" Residue "F ARG 29": "NH1" <-> "NH2" Residue "F ARG 32": "NH1" <-> "NH2" Residue "F ARG 33": "NH1" <-> "NH2" Residue "F ARG 43": "NH1" <-> "NH2" Residue "F ARG 55": "NH1" <-> "NH2" Residue "F ARG 57": "NH1" <-> "NH2" Residue "F ARG 59": "NH1" <-> "NH2" Residue "F ARG 62": "NH1" <-> "NH2" Residue "F ARG 66": "NH1" <-> "NH2" Residue "F ARG 71": "NH1" <-> "NH2" Residue "F ARG 82": "NH1" <-> "NH2" Residue "F ARG 194": "NH1" <-> "NH2" Residue "F ARG 200": "NH1" <-> "NH2" Residue "F ARG 224": "NH1" <-> "NH2" Residue "F ARG 227": "NH1" <-> "NH2" Residue "F ARG 234": "NH1" <-> "NH2" Residue "F ARG 237": "NH1" <-> "NH2" Residue "F ARG 295": "NH1" <-> "NH2" Residue "F ARG 314": "NH1" <-> "NH2" Residue "F ARG 321": "NH1" <-> "NH2" Residue "F ARG 340": "NH1" <-> "NH2" Residue "F ARG 346": "NH1" <-> "NH2" Residue "F ARG 355": "NH1" <-> "NH2" Residue "F ARG 364": "NH1" <-> "NH2" Residue "F ARG 369": "NH1" <-> "NH2" Residue "F ARG 374": "NH1" <-> "NH2" Residue "F ARG 409": "NH1" <-> "NH2" Residue "F ARG 410": "NH1" <-> "NH2" Residue "F ARG 418": "NH1" <-> "NH2" Residue "F ARG 431": "NH1" <-> "NH2" Residue "F ARG 456": "NH1" <-> "NH2" Residue "F ARG 496": "NH1" <-> "NH2" Residue "F ARG 503": "NH1" <-> "NH2" Residue "F ARG 512": "NH1" <-> "NH2" Residue "F ARG 535": "NH1" <-> "NH2" Residue "F ARG 542": "NH1" <-> "NH2" Residue "F ARG 543": "NH1" <-> "NH2" Residue "F ARG 582": "NH1" <-> "NH2" Residue "F ARG 583": "NH1" <-> "NH2" Residue "F ARG 600": "NH1" <-> "NH2" Residue "F ARG 608": "NH1" <-> "NH2" Residue "F ARG 610": "NH1" <-> "NH2" Residue "F PHE 619": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 14": "NH1" <-> "NH2" Residue "G ARG 41": "NH1" <-> "NH2" Residue "G ARG 46": "NH1" <-> "NH2" Residue "G ARG 53": "NH1" <-> "NH2" Residue "G ARG 57": "NH1" <-> "NH2" Residue "G ARG 80": "NH1" <-> "NH2" Residue "G ARG 84": "NH1" <-> "NH2" Residue "G ARG 86": "NH1" <-> "NH2" Residue "G ARG 87": "NH1" <-> "NH2" Residue "G ARG 91": "NH1" <-> "NH2" Residue "G ARG 95": "NH1" <-> "NH2" Residue "G ARG 99": "NH1" <-> "NH2" Residue "G ARG 108": "NH1" <-> "NH2" Residue "G ARG 121": "NH1" <-> "NH2" Residue "G ARG 123": "NH1" <-> "NH2" Residue "G ARG 135": "NH1" <-> "NH2" Residue "G ARG 140": "NH1" <-> "NH2" Residue "G ARG 150": "NH1" <-> "NH2" Residue "G ARG 159": "NH1" <-> "NH2" Residue "G ARG 166": "NH1" <-> "NH2" Residue "G ARG 170": "NH1" <-> "NH2" Residue "G ARG 297": "NH1" <-> "NH2" Residue "G ARG 302": "NH1" <-> "NH2" Residue "G ARG 313": "NH1" <-> "NH2" Residue "G ARG 315": "NH1" <-> "NH2" Residue "G ARG 323": "NH1" <-> "NH2" Residue "G ARG 325": "NH1" <-> "NH2" Residue "G ARG 327": "NH1" <-> "NH2" Residue "G ARG 337": "NH1" <-> "NH2" Residue "G ARG 339": "NH1" <-> "NH2" Residue "G ARG 352": "NH1" <-> "NH2" Residue "G ARG 358": "NH1" <-> "NH2" Residue "G ARG 360": "NH1" <-> "NH2" Residue "G ARG 369": "NH1" <-> "NH2" Residue "G ARG 372": "NH1" <-> "NH2" Residue "G ARG 380": "NH1" <-> "NH2" Residue "G ARG 381": "NH1" <-> "NH2" Residue "G ARG 389": "NH1" <-> "NH2" Residue "G ARG 396": "NH1" <-> "NH2" Residue "G ARG 401": "NH1" <-> "NH2" Residue "G ARG 408": "NH1" <-> "NH2" Residue "G ARG 421": "NH1" <-> "NH2" Residue "G ARG 431": "NH1" <-> "NH2" Residue "G ARG 434": "NH1" <-> "NH2" Residue "G ARG 442": "NH1" <-> "NH2" Residue "G ARG 444": "NH1" <-> "NH2" Residue "G ARG 445": "NH1" <-> "NH2" Residue "G ARG 447": "NH1" <-> "NH2" Residue "G ARG 449": "NH1" <-> "NH2" Residue "G ARG 462": "NH1" <-> "NH2" Residue "G ARG 479": "NH1" <-> "NH2" Residue "G ARG 482": "NH1" <-> "NH2" Residue "G ARG 492": "NH1" <-> "NH2" Residue "G ARG 495": "NH1" <-> "NH2" Residue "G ARG 498": "NH1" <-> "NH2" Residue "G ARG 505": "NH1" <-> "NH2" Residue "G ARG 507": "NH1" <-> "NH2" Residue "G ARG 508": "NH1" <-> "NH2" Residue "G ARG 510": "NH1" <-> "NH2" Residue "G ARG 512": "NH1" <-> "NH2" Residue "G ARG 513": "NH1" <-> "NH2" Residue "G ARG 544": "NH1" <-> "NH2" Residue "G ARG 553": "NH1" <-> "NH2" Residue "G ARG 556": "NH1" <-> "NH2" Residue "G ARG 558": "NH1" <-> "NH2" Residue "G ARG 568": "NH1" <-> "NH2" Residue "G ARG 576": "NH1" <-> "NH2" Residue "G ARG 583": "NH1" <-> "NH2" Residue "G ARG 587": "NH1" <-> "NH2" Residue "G ARG 588": "NH1" <-> "NH2" Residue "H ARG 36": "NH1" <-> "NH2" Residue "H ARG 45": "NH1" <-> "NH2" Residue "H ARG 60": "NH1" <-> "NH2" Residue "H ARG 99": "NH1" <-> "NH2" Residue "H ARG 110": "NH1" <-> "NH2" Residue "H ARG 140": "NH1" <-> "NH2" Residue "H ARG 162": "NH1" <-> "NH2" Residue "H ARG 173": "NH1" <-> "NH2" Residue "H ARG 185": "NH1" <-> "NH2" Residue "H ARG 204": "NH1" <-> "NH2" Residue "H ARG 209": "NH1" <-> "NH2" Residue "H ARG 212": "NH1" <-> "NH2" Residue "H ARG 232": "NH1" <-> "NH2" Residue "H ARG 234": "NH1" <-> "NH2" Residue "H ARG 236": "NH1" <-> "NH2" Residue "H ARG 245": "NH1" <-> "NH2" Residue "H ARG 361": "NH1" <-> "NH2" Residue "H ARG 373": "NH1" <-> "NH2" Residue "H ARG 374": "NH1" <-> "NH2" Residue "H ARG 387": "NH1" <-> "NH2" Residue "H ARG 405": "NH1" <-> "NH2" Residue "H ARG 421": "NH1" <-> "NH2" Residue "H ARG 433": "NH1" <-> "NH2" Residue "H ARG 435": "NH1" <-> "NH2" Residue "H ARG 467": "NH1" <-> "NH2" Residue "H ARG 477": "NH1" <-> "NH2" Residue "H ARG 482": "NH1" <-> "NH2" Residue "H ARG 493": "NH1" <-> "NH2" Residue "H ARG 494": "NH1" <-> "NH2" Residue "H ARG 500": "NH1" <-> "NH2" Residue "H ARG 502": "NH1" <-> "NH2" Residue "H ARG 503": "NH1" <-> "NH2" Residue "H ARG 507": "NH1" <-> "NH2" Residue "H ARG 555": "NH1" <-> "NH2" Residue "H ARG 574": "NH1" <-> "NH2" Residue "H ARG 583": "NH1" <-> "NH2" Residue "H ARG 585": "NH1" <-> "NH2" Residue "H ARG 595": "NH1" <-> "NH2" Residue "H ARG 628": "NH1" <-> "NH2" Residue "H ARG 633": "NH1" <-> "NH2" Residue "H ARG 642": "NH1" <-> "NH2" Residue "H ARG 675": "NH1" <-> "NH2" Residue "H ARG 682": "NH1" <-> "NH2" Residue "H ARG 686": "NH1" <-> "NH2" Residue "H ARG 714": "NH1" <-> "NH2" Residue "H ARG 725": "NH1" <-> "NH2" Residue "H ARG 736": "NH1" <-> "NH2" Residue "H ARG 747": "NH1" <-> "NH2" Residue "H ARG 756": "NH1" <-> "NH2" Residue "H ARG 772": "NH1" <-> "NH2" Residue "H ARG 796": "NH1" <-> "NH2" Residue "H ARG 814": "NH1" <-> "NH2" Residue "H ARG 850": "NH1" <-> "NH2" Residue "H ARG 877": "NH1" <-> "NH2" Residue "H ARG 896": "NH1" <-> "NH2" Residue "H ARG 904": "NH1" <-> "NH2" Residue "H ARG 913": "NH1" <-> "NH2" Residue "H ARG 941": "NH1" <-> "NH2" Residue "H ARG 958": "NH1" <-> "NH2" Residue "H ARG 968": "NH1" <-> "NH2" Residue "H ARG 988": "NH1" <-> "NH2" Residue "H ARG 993": "NH1" <-> "NH2" Residue "H ARG 1038": "NH1" <-> "NH2" Residue "H ARG 1069": "NH1" <-> "NH2" Residue "H ARG 1101": "NH1" <-> "NH2" Residue "H ARG 1103": "NH1" <-> "NH2" Residue "H ARG 1109": "NH1" <-> "NH2" Residue "H ARG 1115": "NH1" <-> "NH2" Residue "H ARG 1123": "NH1" <-> "NH2" Residue "H ARG 1129": "NH1" <-> "NH2" Residue "H ARG 1132": "NH1" <-> "NH2" Residue "H ARG 1139": "NH1" <-> "NH2" Residue "H ARG 1159": "NH1" <-> "NH2" Residue "H ARG 1193": "NH1" <-> "NH2" Residue "H ARG 1195": "NH1" <-> "NH2" Residue "H ARG 1218": "NH1" <-> "NH2" Residue "H ARG 1247": "NH1" <-> "NH2" Residue "H ARG 1249": "NH1" <-> "NH2" Residue "H ARG 1251": "NH1" <-> "NH2" Residue "H ARG 1288": "NH1" <-> "NH2" Residue "H ARG 1294": "NH1" <-> "NH2" Residue "H ARG 1316": "NH1" <-> "NH2" Residue "I ARG 36": "NH1" <-> "NH2" Residue "I ARG 45": "NH1" <-> "NH2" Residue "I ARG 60": "NH1" <-> "NH2" Residue "I ARG 99": "NH1" <-> "NH2" Residue "I ARG 110": "NH1" <-> "NH2" Residue "I ARG 140": "NH1" <-> "NH2" Residue "I ARG 162": "NH1" <-> "NH2" Residue "I ARG 173": "NH1" <-> "NH2" Residue "I ARG 185": "NH1" <-> "NH2" Residue "I ARG 204": "NH1" <-> "NH2" Residue "I ARG 209": "NH1" <-> "NH2" Residue "I ARG 212": "NH1" <-> "NH2" Residue "I ARG 232": "NH1" <-> "NH2" Residue "I ARG 234": "NH1" <-> "NH2" Residue "I ARG 236": "NH1" <-> "NH2" Residue "I ARG 245": "NH1" <-> "NH2" Residue "I ARG 361": "NH1" <-> "NH2" Residue "I ARG 373": "NH1" <-> "NH2" Residue "I ARG 374": "NH1" <-> "NH2" Residue "I ARG 387": "NH1" <-> "NH2" Residue "I ARG 405": "NH1" <-> "NH2" Residue "I ARG 421": "NH1" <-> "NH2" Residue "I ARG 433": "NH1" <-> "NH2" Residue "I ARG 435": "NH1" <-> "NH2" Residue "I ARG 467": "NH1" <-> "NH2" Residue "I ARG 477": "NH1" <-> "NH2" Residue "I ARG 482": "NH1" <-> "NH2" Residue "I ARG 493": "NH1" <-> "NH2" Residue "I ARG 494": "NH1" <-> "NH2" Residue "I ARG 500": "NH1" <-> "NH2" Residue "I ARG 502": "NH1" <-> "NH2" Residue "I ARG 503": "NH1" <-> "NH2" Residue "I ARG 507": "NH1" <-> "NH2" Residue "I ARG 555": "NH1" <-> "NH2" Residue "I ARG 574": "NH1" <-> "NH2" Residue "I ARG 583": "NH1" <-> "NH2" Residue "I ARG 585": "NH1" <-> "NH2" Residue "I ARG 595": "NH1" <-> "NH2" Residue "I ARG 628": "NH1" <-> "NH2" Residue "I ARG 633": "NH1" <-> "NH2" Residue "I ARG 642": "NH1" <-> "NH2" Residue "I ARG 675": "NH1" <-> "NH2" Residue "I ARG 682": "NH1" <-> "NH2" Residue "I ARG 686": "NH1" <-> "NH2" Residue "I ARG 714": "NH1" <-> "NH2" Residue "I ARG 725": "NH1" <-> "NH2" Residue "I ARG 736": "NH1" <-> "NH2" Residue "I ARG 747": "NH1" <-> "NH2" Residue "I ARG 756": "NH1" <-> "NH2" Residue "I ARG 772": "NH1" <-> "NH2" Residue "I ARG 796": "NH1" <-> "NH2" Residue "I ARG 814": "NH1" <-> "NH2" Residue "I ARG 850": "NH1" <-> "NH2" Residue "I ARG 877": "NH1" <-> "NH2" Residue "I ARG 896": "NH1" <-> "NH2" Residue "I ARG 904": "NH1" <-> "NH2" Residue "I ARG 913": "NH1" <-> "NH2" Residue "I ARG 941": "NH1" <-> "NH2" Residue "I ARG 958": "NH1" <-> "NH2" Residue "I ARG 968": "NH1" <-> "NH2" Residue "I ARG 988": "NH1" <-> "NH2" Residue "I ARG 993": "NH1" <-> "NH2" Residue "I ARG 1038": "NH1" <-> "NH2" Residue "I ARG 1069": "NH1" <-> "NH2" Residue "I ARG 1101": "NH1" <-> "NH2" Residue "I ARG 1103": "NH1" <-> "NH2" Residue "I ARG 1109": "NH1" <-> "NH2" Residue "I ARG 1115": "NH1" <-> "NH2" Residue "I ARG 1123": "NH1" <-> "NH2" Residue "I ARG 1129": "NH1" <-> "NH2" Residue "I ARG 1132": "NH1" <-> "NH2" Residue "I ARG 1139": "NH1" <-> "NH2" Residue "I ARG 1159": "NH1" <-> "NH2" Residue "I ARG 1193": "NH1" <-> "NH2" Residue "I ARG 1195": "NH1" <-> "NH2" Residue "I ARG 1218": "NH1" <-> "NH2" Residue "I ARG 1247": "NH1" <-> "NH2" Residue "I ARG 1249": "NH1" <-> "NH2" Residue "I ARG 1251": "NH1" <-> "NH2" Residue "I ARG 1288": "NH1" <-> "NH2" Residue "I ARG 1294": "NH1" <-> "NH2" Residue "I ARG 1316": "NH1" <-> "NH2" Residue "J ARG 36": "NH1" <-> "NH2" Residue "J ARG 45": "NH1" <-> "NH2" Residue "J ARG 60": "NH1" <-> "NH2" Residue "J ARG 99": "NH1" <-> "NH2" Residue "J ARG 110": "NH1" <-> "NH2" Residue "J ARG 140": "NH1" <-> "NH2" Residue "J ARG 162": "NH1" <-> "NH2" Residue "J ARG 173": "NH1" <-> "NH2" Residue "J ARG 185": "NH1" <-> "NH2" Residue "J ARG 204": "NH1" <-> "NH2" Residue "J ARG 209": "NH1" <-> "NH2" Residue "J ARG 212": "NH1" <-> "NH2" Residue "J ARG 232": "NH1" <-> "NH2" Residue "J ARG 234": "NH1" <-> "NH2" Residue "J ARG 236": "NH1" <-> "NH2" Residue "J ARG 245": "NH1" <-> "NH2" Residue "J ARG 361": "NH1" <-> "NH2" Residue "J ARG 373": "NH1" <-> "NH2" Residue "J ARG 374": "NH1" <-> "NH2" Residue "J ARG 387": "NH1" <-> "NH2" Residue "J ARG 405": "NH1" <-> "NH2" Residue "J ARG 421": "NH1" <-> "NH2" Residue "J ARG 433": "NH1" <-> "NH2" Residue "J ARG 435": "NH1" <-> "NH2" Residue "J ARG 467": "NH1" <-> "NH2" Residue "J ARG 477": "NH1" <-> "NH2" Residue "J ARG 482": "NH1" <-> "NH2" Residue "J ARG 493": "NH1" <-> "NH2" Residue "J ARG 494": "NH1" <-> "NH2" Residue "J ARG 500": "NH1" <-> "NH2" Residue "J ARG 502": "NH1" <-> "NH2" Residue "J ARG 503": "NH1" <-> "NH2" Residue "J ARG 507": "NH1" <-> "NH2" Residue "J ARG 555": "NH1" <-> "NH2" Residue "J ARG 574": "NH1" <-> "NH2" Residue "J ARG 583": "NH1" <-> "NH2" Residue "J ARG 585": "NH1" <-> "NH2" Residue "J ARG 595": "NH1" <-> "NH2" Residue "J ARG 628": "NH1" <-> "NH2" Residue "J ARG 633": "NH1" <-> "NH2" Residue "J ARG 642": "NH1" <-> "NH2" Residue "J ARG 675": "NH1" <-> "NH2" Residue "J ARG 682": "NH1" <-> "NH2" Residue "J ARG 686": "NH1" <-> "NH2" Residue "J ARG 714": "NH1" <-> "NH2" Residue "J ARG 725": "NH1" <-> "NH2" Residue "J ARG 736": "NH1" <-> "NH2" Residue "J ARG 747": "NH1" <-> "NH2" Residue "J ARG 756": "NH1" <-> "NH2" Residue "J ARG 772": "NH1" <-> "NH2" Residue "J ARG 796": "NH1" <-> "NH2" Residue "J ARG 814": "NH1" <-> "NH2" Residue "J ARG 850": "NH1" <-> "NH2" Residue "J ARG 877": "NH1" <-> "NH2" Residue "J ARG 896": "NH1" <-> "NH2" Residue "J ARG 904": "NH1" <-> "NH2" Residue "J ARG 913": "NH1" <-> "NH2" Residue "J ARG 941": "NH1" <-> "NH2" Residue "J ARG 958": "NH1" <-> "NH2" Residue "J ARG 968": "NH1" <-> "NH2" Residue "J ARG 988": "NH1" <-> "NH2" Residue "J ARG 993": "NH1" <-> "NH2" Residue "J ARG 1038": "NH1" <-> "NH2" Residue "J ARG 1069": "NH1" <-> "NH2" Residue "J ARG 1101": "NH1" <-> "NH2" Residue "J ARG 1103": "NH1" <-> "NH2" Residue "J ARG 1109": "NH1" <-> "NH2" Residue "J ARG 1115": "NH1" <-> "NH2" Residue "J ARG 1123": "NH1" <-> "NH2" Residue "J ARG 1129": "NH1" <-> "NH2" Residue "J ARG 1132": "NH1" <-> "NH2" Residue "J ARG 1139": "NH1" <-> "NH2" Residue "J ARG 1159": "NH1" <-> "NH2" Residue "J ARG 1193": "NH1" <-> "NH2" Residue "J ARG 1195": "NH1" <-> "NH2" Residue "J ARG 1218": "NH1" <-> "NH2" Residue "J ARG 1247": "NH1" <-> "NH2" Residue "J ARG 1249": "NH1" <-> "NH2" Residue "J ARG 1251": "NH1" <-> "NH2" Residue "J ARG 1288": "NH1" <-> "NH2" Residue "J ARG 1294": "NH1" <-> "NH2" Residue "J ARG 1316": "NH1" <-> "NH2" Residue "K ARG 45": "NH1" <-> "NH2" Residue "K ARG 60": "NH1" <-> "NH2" Residue "K ARG 99": "NH1" <-> "NH2" Residue "K ARG 110": "NH1" <-> "NH2" Residue "K ARG 140": "NH1" <-> "NH2" Residue "K ARG 162": "NH1" <-> "NH2" Residue "K ARG 173": "NH1" <-> "NH2" Residue "K ARG 185": "NH1" <-> "NH2" Residue "K ARG 204": "NH1" <-> "NH2" Residue "K ARG 209": "NH1" <-> "NH2" Residue "K ARG 212": "NH1" <-> "NH2" Residue "K ARG 232": "NH1" <-> "NH2" Residue "K ARG 234": "NH1" <-> "NH2" Residue "K ARG 236": "NH1" <-> "NH2" Residue "K ARG 245": "NH1" <-> "NH2" Residue "K PHE 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 361": "NH1" <-> "NH2" Residue "K ARG 373": "NH1" <-> "NH2" Residue "K ARG 374": "NH1" <-> "NH2" Residue "K ARG 387": "NH1" <-> "NH2" Residue "K ARG 405": "NH1" <-> "NH2" Residue "K ARG 421": "NH1" <-> "NH2" Residue "K ARG 433": "NH1" <-> "NH2" Residue "K ARG 435": "NH1" <-> "NH2" Residue "K ARG 467": "NH1" <-> "NH2" Residue "K ARG 477": "NH1" <-> "NH2" Residue "K ARG 482": "NH1" <-> "NH2" Residue "K ARG 493": "NH1" <-> "NH2" Residue "K ARG 494": "NH1" <-> "NH2" Residue "K ARG 500": "NH1" <-> "NH2" Residue "K ARG 502": "NH1" <-> "NH2" Residue "K ARG 503": "NH1" <-> "NH2" Residue "K ARG 507": "NH1" <-> "NH2" Residue "K ARG 555": "NH1" <-> "NH2" Residue "K ARG 574": "NH1" <-> "NH2" Residue "K ARG 583": "NH1" <-> "NH2" Residue "K ARG 585": "NH1" <-> "NH2" Residue "K ARG 595": "NH1" <-> "NH2" Residue "K ARG 628": "NH1" <-> "NH2" Residue "K ARG 633": "NH1" <-> "NH2" Residue "K ARG 642": "NH1" <-> "NH2" Residue "K ARG 675": "NH1" <-> "NH2" Residue "K ARG 682": "NH1" <-> "NH2" Residue "K ARG 686": "NH1" <-> "NH2" Residue "K ARG 714": "NH1" <-> "NH2" Residue "K ARG 725": "NH1" <-> "NH2" Residue "K ARG 736": "NH1" <-> "NH2" Residue "K ARG 747": "NH1" <-> "NH2" Residue "K ARG 756": "NH1" <-> "NH2" Residue "K ARG 772": "NH1" <-> "NH2" Residue "K ARG 796": "NH1" <-> "NH2" Residue "K ARG 814": "NH1" <-> "NH2" Residue "K ARG 850": "NH1" <-> "NH2" Residue "K ARG 877": "NH1" <-> "NH2" Residue "K ARG 896": "NH1" <-> "NH2" Residue "K ARG 904": "NH1" <-> "NH2" Residue "K ARG 913": "NH1" <-> "NH2" Residue "K ARG 941": "NH1" <-> "NH2" Residue "K ARG 958": "NH1" <-> "NH2" Residue "K ARG 968": "NH1" <-> "NH2" Residue "K ARG 988": "NH1" <-> "NH2" Residue "K ARG 993": "NH1" <-> "NH2" Residue "K ARG 1038": "NH1" <-> "NH2" Residue "K ARG 1069": "NH1" <-> "NH2" Residue "K ARG 1101": "NH1" <-> "NH2" Residue "K ARG 1103": "NH1" <-> "NH2" Residue "K ARG 1109": "NH1" <-> "NH2" Residue "K ARG 1115": "NH1" <-> "NH2" Residue "K ARG 1123": "NH1" <-> "NH2" Residue "K ARG 1129": "NH1" <-> "NH2" Residue "K ARG 1132": "NH1" <-> "NH2" Residue "K ARG 1139": "NH1" <-> "NH2" Residue "K ARG 1159": "NH1" <-> "NH2" Residue "K ARG 1193": "NH1" <-> "NH2" Residue "K ARG 1195": "NH1" <-> "NH2" Residue "K ARG 1218": "NH1" <-> "NH2" Residue "K ARG 1247": "NH1" <-> "NH2" Residue "K ARG 1249": "NH1" <-> "NH2" Residue "K ARG 1251": "NH1" <-> "NH2" Residue "K ARG 1288": "NH1" <-> "NH2" Residue "K ARG 1294": "NH1" <-> "NH2" Residue "K ARG 1316": "NH1" <-> "NH2" Residue "L ARG 36": "NH1" <-> "NH2" Residue "L ARG 45": "NH1" <-> "NH2" Residue "L ARG 60": "NH1" <-> "NH2" Residue "L ARG 99": "NH1" <-> "NH2" Residue "L ARG 110": "NH1" <-> "NH2" Residue "L ARG 140": "NH1" <-> "NH2" Residue "L ARG 162": "NH1" <-> "NH2" Residue "L ARG 173": "NH1" <-> "NH2" Residue "L ARG 185": "NH1" <-> "NH2" Residue "L ARG 204": "NH1" <-> "NH2" Residue "L ARG 209": "NH1" <-> "NH2" Residue "L ARG 212": "NH1" <-> "NH2" Residue "L ARG 232": "NH1" <-> "NH2" Residue "L ARG 234": "NH1" <-> "NH2" Residue "L ARG 236": "NH1" <-> "NH2" Residue "L ARG 245": "NH1" <-> "NH2" Residue "L ARG 361": "NH1" <-> "NH2" Residue "L ARG 373": "NH1" <-> "NH2" Residue "L ARG 374": "NH1" <-> "NH2" Residue "L ARG 387": "NH1" <-> "NH2" Residue "L ARG 405": "NH1" <-> "NH2" Residue "L ARG 421": "NH1" <-> "NH2" Residue "L ARG 433": "NH1" <-> "NH2" Residue "L ARG 435": "NH1" <-> "NH2" Residue "L ARG 467": "NH1" <-> "NH2" Residue "L ARG 477": "NH1" <-> "NH2" Residue "L ARG 482": "NH1" <-> "NH2" Residue "L ARG 493": "NH1" <-> "NH2" Residue "L ARG 494": "NH1" <-> "NH2" Residue "L ARG 500": "NH1" <-> "NH2" Residue "L ARG 502": "NH1" <-> "NH2" Residue "L ARG 503": "NH1" <-> "NH2" Residue "L ARG 507": "NH1" <-> "NH2" Residue "L ARG 555": "NH1" <-> "NH2" Residue "L ARG 574": "NH1" <-> "NH2" Residue "L ARG 583": "NH1" <-> "NH2" Residue "L ARG 585": "NH1" <-> "NH2" Residue "L ARG 595": "NH1" <-> "NH2" Residue "L ARG 628": "NH1" <-> "NH2" Residue "L ARG 633": "NH1" <-> "NH2" Residue "L ARG 642": "NH1" <-> "NH2" Residue "L ARG 675": "NH1" <-> "NH2" Residue "L ARG 682": "NH1" <-> "NH2" Residue "L ARG 686": "NH1" <-> "NH2" Residue "L ARG 714": "NH1" <-> "NH2" Residue "L ARG 725": "NH1" <-> "NH2" Residue "L ARG 736": "NH1" <-> "NH2" Residue "L ARG 747": "NH1" <-> "NH2" Residue "L ARG 756": "NH1" <-> "NH2" Residue "L ARG 772": "NH1" <-> "NH2" Residue "L ARG 796": "NH1" <-> "NH2" Residue "L ARG 814": "NH1" <-> "NH2" Residue "L ARG 850": "NH1" <-> "NH2" Residue "L ARG 877": "NH1" <-> "NH2" Residue "L ARG 896": "NH1" <-> "NH2" Residue "L ARG 904": "NH1" <-> "NH2" Residue "L ARG 913": "NH1" <-> "NH2" Residue "L ARG 941": "NH1" <-> "NH2" Residue "L ARG 958": "NH1" <-> "NH2" Residue "L ARG 968": "NH1" <-> "NH2" Residue "L ARG 988": "NH1" <-> "NH2" Residue "L ARG 993": "NH1" <-> "NH2" Residue "L ARG 1038": "NH1" <-> "NH2" Residue "L ARG 1069": "NH1" <-> "NH2" Residue "L ARG 1101": "NH1" <-> "NH2" Residue "L ARG 1103": "NH1" <-> "NH2" Residue "L ARG 1109": "NH1" <-> "NH2" Residue "L ARG 1115": "NH1" <-> "NH2" Residue "L ARG 1123": "NH1" <-> "NH2" Residue "L ARG 1129": "NH1" <-> "NH2" Residue "L ARG 1132": "NH1" <-> "NH2" Residue "L ARG 1139": "NH1" <-> "NH2" Residue "L ARG 1159": "NH1" <-> "NH2" Residue "L ARG 1193": "NH1" <-> "NH2" Residue "L ARG 1195": "NH1" <-> "NH2" Residue "L ARG 1218": "NH1" <-> "NH2" Residue "L ARG 1247": "NH1" <-> "NH2" Residue "L ARG 1249": "NH1" <-> "NH2" Residue "L ARG 1251": "NH1" <-> "NH2" Residue "L ARG 1288": "NH1" <-> "NH2" Residue "L ARG 1294": "NH1" <-> "NH2" Residue "L ARG 1316": "NH1" <-> "NH2" Residue "M ARG 36": "NH1" <-> "NH2" Residue "M ARG 45": "NH1" <-> "NH2" Residue "M ARG 60": "NH1" <-> "NH2" Residue "M ARG 99": "NH1" <-> "NH2" Residue "M ARG 110": "NH1" <-> "NH2" Residue "M ARG 140": "NH1" <-> "NH2" Residue "M ARG 162": "NH1" <-> "NH2" Residue "M ARG 173": "NH1" <-> "NH2" Residue "M ARG 185": "NH1" <-> "NH2" Residue "M ARG 204": "NH1" <-> "NH2" Residue "M ARG 209": "NH1" <-> "NH2" Residue "M ARG 212": "NH1" <-> "NH2" Residue "M ARG 232": "NH1" <-> "NH2" Residue "M ARG 234": "NH1" <-> "NH2" Residue "M ARG 236": "NH1" <-> "NH2" Residue "M ARG 245": "NH1" <-> "NH2" Residue "M ARG 361": "NH1" <-> "NH2" Residue "M ARG 373": "NH1" <-> "NH2" Residue "M ARG 374": "NH1" <-> "NH2" Residue "M ARG 387": "NH1" <-> "NH2" Residue "M ARG 405": "NH1" <-> "NH2" Residue "M ARG 421": "NH1" <-> "NH2" Residue "M ARG 433": "NH1" <-> "NH2" Residue "M ARG 435": "NH1" <-> "NH2" Residue "M ARG 467": "NH1" <-> "NH2" Residue "M ARG 477": "NH1" <-> "NH2" Residue "M ARG 482": "NH1" <-> "NH2" Residue "M ARG 493": "NH1" <-> "NH2" Residue "M ARG 494": "NH1" <-> "NH2" Residue "M ARG 500": "NH1" <-> "NH2" Residue "M ARG 502": "NH1" <-> "NH2" Residue "M ARG 503": "NH1" <-> "NH2" Residue "M ARG 507": "NH1" <-> "NH2" Residue "M ARG 555": "NH1" <-> "NH2" Residue "M ARG 574": "NH1" <-> "NH2" Residue "M ARG 583": "NH1" <-> "NH2" Residue "M ARG 585": "NH1" <-> "NH2" Residue "M ARG 595": "NH1" <-> "NH2" Residue "M ARG 628": "NH1" <-> "NH2" Residue "M ARG 633": "NH1" <-> "NH2" Residue "M ARG 642": "NH1" <-> "NH2" Residue "M ARG 675": "NH1" <-> "NH2" Residue "M ARG 682": "NH1" <-> "NH2" Residue "M ARG 686": "NH1" <-> "NH2" Residue "M ARG 714": "NH1" <-> "NH2" Residue "M ARG 725": "NH1" <-> "NH2" Residue "M ARG 736": "NH1" <-> "NH2" Residue "M ARG 747": "NH1" <-> "NH2" Residue "M ARG 756": "NH1" <-> "NH2" Residue "M ARG 772": "NH1" <-> "NH2" Residue "M ARG 796": "NH1" <-> "NH2" Residue "M ARG 814": "NH1" <-> "NH2" Residue "M ARG 850": "NH1" <-> "NH2" Residue "M ARG 877": "NH1" <-> "NH2" Residue "M ARG 896": "NH1" <-> "NH2" Residue "M ARG 904": "NH1" <-> "NH2" Residue "M ARG 913": "NH1" <-> "NH2" Residue "M ARG 941": "NH1" <-> "NH2" Residue "M ARG 958": "NH1" <-> "NH2" Residue "M ARG 968": "NH1" <-> "NH2" Residue "M ARG 988": "NH1" <-> "NH2" Residue "M ARG 993": "NH1" <-> "NH2" Residue "M ARG 1038": "NH1" <-> "NH2" Residue "M ARG 1069": "NH1" <-> "NH2" Residue "M ARG 1101": "NH1" <-> "NH2" Residue "M ARG 1103": "NH1" <-> "NH2" Residue "M ARG 1109": "NH1" <-> "NH2" Residue "M ARG 1115": "NH1" <-> "NH2" Residue "M ARG 1123": "NH1" <-> "NH2" Residue "M ARG 1129": "NH1" <-> "NH2" Residue "M ARG 1132": "NH1" <-> "NH2" Residue "M ARG 1139": "NH1" <-> "NH2" Residue "M ARG 1159": "NH1" <-> "NH2" Residue "M ARG 1193": "NH1" <-> "NH2" Residue "M ARG 1195": "NH1" <-> "NH2" Residue "M ARG 1218": "NH1" <-> "NH2" Residue "M ARG 1247": "NH1" <-> "NH2" Residue "M ARG 1249": "NH1" <-> "NH2" Residue "M ARG 1251": "NH1" <-> "NH2" Residue "M ARG 1288": "NH1" <-> "NH2" Residue "M ARG 1294": "NH1" <-> "NH2" Residue "M ARG 1316": "NH1" <-> "NH2" Residue "N ARG 14": "NH1" <-> "NH2" Residue "N ARG 19": "NH1" <-> "NH2" Residue "N ARG 49": "NH1" <-> "NH2" Residue "N ARG 66": "NH1" <-> "NH2" Residue "N ARG 72": "NH1" <-> "NH2" Residue "N ARG 74": "NH1" <-> "NH2" Residue "N ARG 75": "NH1" <-> "NH2" Residue "O ARG 14": "NH1" <-> "NH2" Residue "O ARG 19": "NH1" <-> "NH2" Residue "O ARG 49": "NH1" <-> "NH2" Residue "O ARG 66": "NH1" <-> "NH2" Residue "O ARG 72": "NH1" <-> "NH2" Residue "O ARG 74": "NH1" <-> "NH2" Residue "O ARG 75": "NH1" <-> "NH2" Residue "P ARG 14": "NH1" <-> "NH2" Residue "P ARG 19": "NH1" <-> "NH2" Residue "P ARG 49": "NH1" <-> "NH2" Residue "P ARG 66": "NH1" <-> "NH2" Residue "P ARG 72": "NH1" <-> "NH2" Residue "P ARG 74": "NH1" <-> "NH2" Residue "P ARG 75": "NH1" <-> "NH2" Residue "Q ARG 14": "NH1" <-> "NH2" Residue "Q ARG 19": "NH1" <-> "NH2" Residue "Q ARG 49": "NH1" <-> "NH2" Residue "Q ARG 66": "NH1" <-> "NH2" Residue "Q ARG 72": "NH1" <-> "NH2" Residue "Q ARG 74": "NH1" <-> "NH2" Residue "Q ARG 75": "NH1" <-> "NH2" Residue "R ARG 14": "NH1" <-> "NH2" Residue "R ARG 19": "NH1" <-> "NH2" Residue "R ARG 49": "NH1" <-> "NH2" Residue "R ARG 66": "NH1" <-> "NH2" Residue "R ARG 72": "NH1" <-> "NH2" Residue "R ARG 74": "NH1" <-> "NH2" Residue "R ARG 75": "NH1" <-> "NH2" Residue "S ARG 14": "NH1" <-> "NH2" Residue "S ARG 19": "NH1" <-> "NH2" Residue "S ARG 49": "NH1" <-> "NH2" Residue "S ARG 66": "NH1" <-> "NH2" Residue "S ARG 72": "NH1" <-> "NH2" Residue "S ARG 74": "NH1" <-> "NH2" Residue "S ARG 75": "NH1" <-> "NH2" Residue "T ARG 49": "NH1" <-> "NH2" Residue "T ARG 69": "NH1" <-> "NH2" Residue "T ARG 78": "NH1" <-> "NH2" Residue "T ARG 90": "NH1" <-> "NH2" Residue "T ARG 99": "NH1" <-> "NH2" Residue "T ARG 112": "NH1" <-> "NH2" Residue "T ARG 127": "NH1" <-> "NH2" Residue "T ARG 128": "NH1" <-> "NH2" Residue "T ARG 151": "NH1" <-> "NH2" Residue "T ARG 179": "NH1" <-> "NH2" Residue "T ARG 181": "NH1" <-> "NH2" Residue "T ARG 199": "NH1" <-> "NH2" Residue "T ARG 220": "NH1" <-> "NH2" Residue "T ARG 225": "NH1" <-> "NH2" Residue "T ARG 227": "NH1" <-> "NH2" Residue "T ARG 233": "NH1" <-> "NH2" Residue "T ARG 234": "NH1" <-> "NH2" Residue "T ARG 237": "NH1" <-> "NH2" Residue "T ARG 239": "NH1" <-> "NH2" Residue "T ARG 275": "NH1" <-> "NH2" Residue "T ARG 287": "NH1" <-> "NH2" Residue "U ARG 37": "NH1" <-> "NH2" Residue "U ARG 56": "NH1" <-> "NH2" Residue "U ARG 60": "NH1" <-> "NH2" Residue "U ARG 62": "NH1" <-> "NH2" Residue "U ARG 66": "NH1" <-> "NH2" Residue "U ARG 74": "NH1" <-> "NH2" Residue "U ARG 75": "NH1" <-> "NH2" Residue "U ARG 121": "NH1" <-> "NH2" Residue "U ARG 149": "NH1" <-> "NH2" Residue "U ARG 160": "NH1" <-> "NH2" Residue "U ARG 178": "NH1" <-> "NH2" Residue "U ARG 220": "NH1" <-> "NH2" Residue "U ARG 240": "NH1" <-> "NH2" Residue "U ARG 255": "NH1" <-> "NH2" Residue "U ARG 267": "NH1" <-> "NH2" Residue "U ARG 276": "NH1" <-> "NH2" Residue "U ARG 283": "NH1" <-> "NH2" Residue "V ARG 37": "NH1" <-> "NH2" Residue "V ARG 56": "NH1" <-> "NH2" Residue "V ARG 60": "NH1" <-> "NH2" Residue "V ARG 62": "NH1" <-> "NH2" Residue "V ARG 66": "NH1" <-> "NH2" Residue "V ARG 74": "NH1" <-> "NH2" Residue "V ARG 75": "NH1" <-> "NH2" Residue "V ARG 121": "NH1" <-> "NH2" Residue "V ARG 149": "NH1" <-> "NH2" Residue "V ARG 160": "NH1" <-> "NH2" Residue "V ARG 178": "NH1" <-> "NH2" Residue "V ARG 220": "NH1" <-> "NH2" Residue "V ARG 240": "NH1" <-> "NH2" Residue "V ARG 243": "NH1" <-> "NH2" Residue "V ARG 245": "NH1" <-> "NH2" Residue "V ARG 267": "NH1" <-> "NH2" Residue "V ARG 276": "NH1" <-> "NH2" Residue "V ARG 283": "NH1" <-> "NH2" Residue "W ARG 4": "NH1" <-> "NH2" Residue "W ARG 9": "NH1" <-> "NH2" Residue "W ARG 11": "NH1" <-> "NH2" Residue "W ARG 28": "NH1" <-> "NH2" Residue "W ARG 36": "NH1" <-> "NH2" Residue "W ARG 49": "NH1" <-> "NH2" Residue "W ARG 69": "NH1" <-> "NH2" Residue "W ARG 78": "NH1" <-> "NH2" Residue "W ARG 90": "NH1" <-> "NH2" Residue "W ARG 99": "NH1" <-> "NH2" Residue "W ARG 112": "NH1" <-> "NH2" Residue "W ARG 127": "NH1" <-> "NH2" Residue "W ARG 128": "NH1" <-> "NH2" Residue "W ARG 151": "NH1" <-> "NH2" Residue "W ARG 179": "NH1" <-> "NH2" Residue "W ARG 181": "NH1" <-> "NH2" Residue "W ARG 199": "NH1" <-> "NH2" Residue "W ARG 220": "NH1" <-> "NH2" Residue "W ARG 225": "NH1" <-> "NH2" Residue "W ARG 227": "NH1" <-> "NH2" Residue "W ARG 233": "NH1" <-> "NH2" Residue "W ARG 234": "NH1" <-> "NH2" Residue "W ARG 237": "NH1" <-> "NH2" Residue "W ARG 239": "NH1" <-> "NH2" Residue "W ARG 275": "NH1" <-> "NH2" Residue "W ARG 287": "NH1" <-> "NH2" Residue "X ARG 37": "NH1" <-> "NH2" Residue "X ARG 56": "NH1" <-> "NH2" Residue "X ARG 60": "NH1" <-> "NH2" Residue "X ARG 62": "NH1" <-> "NH2" Residue "X ARG 66": "NH1" <-> "NH2" Residue "X ARG 74": "NH1" <-> "NH2" Residue "X ARG 75": "NH1" <-> "NH2" Residue "X ARG 121": "NH1" <-> "NH2" Residue "X ARG 149": "NH1" <-> "NH2" Residue "X ARG 160": "NH1" <-> "NH2" Residue "X ARG 178": "NH1" <-> "NH2" Residue "X ARG 220": "NH1" <-> "NH2" Residue "X ARG 240": "NH1" <-> "NH2" Residue "X ARG 255": "NH1" <-> "NH2" Residue "X ARG 267": "NH1" <-> "NH2" Residue "X ARG 276": "NH1" <-> "NH2" Residue "X ARG 283": "NH1" <-> "NH2" Residue "Y ARG 37": "NH1" <-> "NH2" Residue "Y ARG 56": "NH1" <-> "NH2" Residue "Y ARG 60": "NH1" <-> "NH2" Residue "Y ARG 62": "NH1" <-> "NH2" Residue "Y ARG 66": "NH1" <-> "NH2" Residue "Y ARG 74": "NH1" <-> "NH2" Residue "Y ARG 75": "NH1" <-> "NH2" Residue "Y ARG 149": "NH1" <-> "NH2" Residue "Y ARG 160": "NH1" <-> "NH2" Residue "Y ARG 178": "NH1" <-> "NH2" Residue "Y ARG 220": "NH1" <-> "NH2" Residue "Y ARG 240": "NH1" <-> "NH2" Residue "Y ARG 243": "NH1" <-> "NH2" Residue "Y ARG 245": "NH1" <-> "NH2" Residue "Y ARG 267": "NH1" <-> "NH2" Residue "Y ARG 276": "NH1" <-> "NH2" Residue "Y ARG 283": "NH1" <-> "NH2" Residue "Z ARG 10": "NH1" <-> "NH2" Residue "Z ARG 11": "NH1" <-> "NH2" Residue "Z ARG 21": "NH1" <-> "NH2" Residue "Z ARG 45": "NH1" <-> "NH2" Residue "Z ARG 48": "NH1" <-> "NH2" Residue "Z ARG 49": "NH1" <-> "NH2" Residue "Z ARG 64": "NH1" <-> "NH2" Residue "Z ARG 67": "NH1" <-> "NH2" Residue "Z ARG 83": "NH1" <-> "NH2" Residue "Z ARG 89": "NH1" <-> "NH2" Residue "Z ARG 90": "NH1" <-> "NH2" Residue "Z ARG 99": "NH1" <-> "NH2" Residue "Z ARG 103": "NH1" <-> "NH2" Residue "Z ARG 111": "NH1" <-> "NH2" Residue "Z ARG 119": "NH1" <-> "NH2" Residue "Z ARG 127": "NH1" <-> "NH2" Residue "Z ARG 141": "NH1" <-> "NH2" Residue "Z ARG 166": "NH1" <-> "NH2" Residue "Z ARG 175": "NH1" <-> "NH2" Residue "Z ARG 176": "NH1" <-> "NH2" Residue "Z ARG 190": "NH1" <-> "NH2" Residue "Z ARG 208": "NH1" <-> "NH2" Residue "Z ARG 214": "NH1" <-> "NH2" Residue "Z ARG 215": "NH1" <-> "NH2" Residue "Z ARG 222": "NH1" <-> "NH2" Residue "Z ARG 227": "NH1" <-> "NH2" Residue "Z ARG 231": "NH1" <-> "NH2" Residue "Z ARG 240": "NH1" <-> "NH2" Residue "Z ARG 251": "NH1" <-> "NH2" Time to flip residues: 0.32s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 112987 Number of models: 1 Model: "" Number of chains: 26 Chain: "A" Number of atoms: 5833 Number of conformers: 1 Conformer: "" Number of residues, atoms: 723, 5833 Classifications: {'peptide': 723} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 48, 'TRANS': 673} Chain breaks: 5 Chain: "B" Number of atoms: 3993 Number of conformers: 1 Conformer: "" Number of residues, atoms: 492, 3993 Classifications: {'peptide': 492} Link IDs: {'PTRANS': 15, 'TRANS': 476} Chain breaks: 1 Chain: "C" Number of atoms: 5651 Number of conformers: 1 Conformer: "" Number of residues, atoms: 699, 5651 Classifications: {'peptide': 699} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 48, 'TRANS': 649} Chain breaks: 8 Chain: "D" Number of atoms: 3685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 453, 3685 Classifications: {'peptide': 453} Link IDs: {'PTRANS': 13, 'TRANS': 439} Chain breaks: 3 Chain: "E" Number of atoms: 3915 Number of conformers: 1 Conformer: "" Number of residues, atoms: 482, 3915 Classifications: {'peptide': 482} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 23, 'TRANS': 458} Chain breaks: 6 Chain: "F" Number of atoms: 3986 Number of conformers: 1 Conformer: "" Number of residues, atoms: 492, 3986 Classifications: {'peptide': 492} Link IDs: {'PTRANS': 25, 'TRANS': 466} Chain breaks: 6 Chain: "G" Number of atoms: 3873 Number of conformers: 1 Conformer: "" Number of residues, atoms: 472, 3873 Classifications: {'peptide': 472} Link IDs: {'PTRANS': 21, 'TRANS': 450} Chain breaks: 1 Chain: "H" Number of atoms: 10406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1311, 10406 Classifications: {'peptide': 1311} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 76, 'TRANS': 1234} Chain breaks: 2 Chain: "I" Number of atoms: 10693 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1350, 10693 Classifications: {'peptide': 1350} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 78, 'TRANS': 1271} Chain breaks: 1 Chain: "J" Number of atoms: 10433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1317, 10433 Classifications: {'peptide': 1317} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 76, 'TRANS': 1240} Chain breaks: 1 Chain: "K" Number of atoms: 10282 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1298, 10282 Classifications: {'peptide': 1298} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 76, 'TRANS': 1221} Chain breaks: 2 Chain: "L" Number of atoms: 10693 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1350, 10693 Classifications: {'peptide': 1350} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 78, 'TRANS': 1271} Chain breaks: 1 Chain: "M" Number of atoms: 10693 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1350, 10693 Classifications: {'peptide': 1350} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 78, 'TRANS': 1271} Chain breaks: 1 Chain: "N" Number of atoms: 513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 513 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 60} Chain: "O" Number of atoms: 513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 513 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 60} Chain: "P" Number of atoms: 513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 513 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 60} Chain: "Q" Number of atoms: 513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 513 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 60} Chain: "R" Number of atoms: 513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 513 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 60} Chain: "S" Number of atoms: 513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 513 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 60} Chain: "T" Number of atoms: 1919 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1919 Classifications: {'peptide': 240} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 230} Chain breaks: 1 Chain: "U" Number of atoms: 2317 Number of conformers: 1 Conformer: "" Number of residues, atoms: 292, 2317 Classifications: {'peptide': 292} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 15, 'TRANS': 276} Chain breaks: 1 Chain: "V" Number of atoms: 2292 Number of conformers: 1 Conformer: "" Number of residues, atoms: 288, 2292 Classifications: {'peptide': 288} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 274} Chain breaks: 2 Chain: "W" Number of atoms: 2325 Number of conformers: 1 Conformer: "" Number of residues, atoms: 290, 2325 Classifications: {'peptide': 290} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 278} Chain: "X" Number of atoms: 2334 Number of conformers: 1 Conformer: "" Number of residues, atoms: 295, 2334 Classifications: {'peptide': 295} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 278} Chain breaks: 1 Chain: "Y" Number of atoms: 2266 Number of conformers: 1 Conformer: "" Number of residues, atoms: 285, 2266 Classifications: {'peptide': 285} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 271} Chain breaks: 2 Chain: "Z" Number of atoms: 2320 Number of conformers: 1 Conformer: "" Number of residues, atoms: 284, 2320 Classifications: {'peptide': 284} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 7, 'TRANS': 276} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 42.48, per 1000 atoms: 0.38 Number of scatterers: 112987 At special positions: 0 Unit cell: (220.32, 297.84, 320.96, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 604 16.00 O 20553 8.00 N 19819 7.00 C 72011 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=12, symmetry=0 Simple disulfide: pdb=" SG CYS A1576 " - pdb=" SG CYS A1892 " distance=2.03 Simple disulfide: pdb=" SG CYS A1633 " - pdb=" SG CYS A2179 " distance=2.03 Simple disulfide: pdb=" SG CYS A1697 " - pdb=" SG CYS A1747 " distance=2.03 Simple disulfide: pdb=" SG CYS C1576 " - pdb=" SG CYS C1892 " distance=2.03 Simple disulfide: pdb=" SG CYS C1633 " - pdb=" SG CYS C2179 " distance=1.99 Simple disulfide: pdb=" SG CYS C1697 " - pdb=" SG CYS C1747 " distance=2.03 Simple disulfide: pdb=" SG CYS H1292 " - pdb=" SG CYS H1303 " distance=2.03 Simple disulfide: pdb=" SG CYS I1292 " - pdb=" SG CYS I1303 " distance=2.03 Simple disulfide: pdb=" SG CYS J1292 " - pdb=" SG CYS J1303 " distance=2.03 Simple disulfide: pdb=" SG CYS K1292 " - pdb=" SG CYS K1303 " distance=2.03 Simple disulfide: pdb=" SG CYS L1292 " - pdb=" SG CYS L1303 " distance=2.03 Simple disulfide: pdb=" SG CYS M1292 " - pdb=" SG CYS M1303 " distance=2.03 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: 32.56 Conformation dependent library (CDL) restraints added in 15.8 seconds 27998 Ramachandran restraints generated. 13999 Oldfield, 0 Emsley, 13999 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 27058 Finding SS restraints... Secondary structure from input PDB file: 649 helices and 102 sheets defined 50.8% alpha, 9.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.94 Creating SS restraints... Processing helix chain 'A' and resid 1445 through 1465 Processing helix chain 'A' and resid 1471 through 1494 Processing helix chain 'A' and resid 1514 through 1543 Processing helix chain 'A' and resid 1548 through 1552 Processing helix chain 'A' and resid 1563 through 1574 removed outlier: 3.505A pdb=" N MET A1568 " --> pdb=" O PRO A1564 " (cutoff:3.500A) Processing helix chain 'A' and resid 1575 through 1578 removed outlier: 3.810A pdb=" N ALA A1578 " --> pdb=" O LEU A1575 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1575 through 1578' Processing helix chain 'A' and resid 1603 through 1608 Processing helix chain 'A' and resid 1612 through 1622 removed outlier: 3.938A pdb=" N ASP A1622 " --> pdb=" O LEU A1618 " (cutoff:3.500A) Processing helix chain 'A' and resid 1628 through 1634 Processing helix chain 'A' and resid 1643 through 1662 removed outlier: 3.527A pdb=" N VAL A1655 " --> pdb=" O VAL A1651 " (cutoff:3.500A) Processing helix chain 'A' and resid 1662 through 1668 removed outlier: 3.961A pdb=" N GLN A1668 " --> pdb=" O PRO A1664 " (cutoff:3.500A) Processing helix chain 'A' and resid 1671 through 1677 Processing helix chain 'A' and resid 1687 through 1706 removed outlier: 3.576A pdb=" N HIS A1691 " --> pdb=" O THR A1687 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLN A1706 " --> pdb=" O THR A1702 " (cutoff:3.500A) Processing helix chain 'A' and resid 1742 through 1754 Processing helix chain 'A' and resid 1755 through 1764 removed outlier: 4.432A pdb=" N TYR A1759 " --> pdb=" O PRO A1755 " (cutoff:3.500A) Processing helix chain 'A' and resid 1765 through 1777 Proline residue: A1771 - end of helix Processing helix chain 'A' and resid 1778 through 1787 Processing helix chain 'A' and resid 1816 through 1821 Processing helix chain 'A' and resid 1823 through 1831 Processing helix chain 'A' and resid 1841 through 1854 removed outlier: 3.607A pdb=" N TYR A1847 " --> pdb=" O LYS A1843 " (cutoff:3.500A) Processing helix chain 'A' and resid 1855 through 1866 removed outlier: 3.575A pdb=" N LEU A1859 " --> pdb=" O PRO A1855 " (cutoff:3.500A) Processing helix chain 'A' and resid 1876 through 1892 removed outlier: 3.695A pdb=" N CYS A1892 " --> pdb=" O PHE A1888 " (cutoff:3.500A) Processing helix chain 'A' and resid 1933 through 1941 Processing helix chain 'A' and resid 1943 through 1954 Processing helix chain 'A' and resid 1985 through 1994 Processing helix chain 'A' and resid 1999 through 2006 Processing helix chain 'A' and resid 2010 through 2030 removed outlier: 3.828A pdb=" N PHE A2030 " --> pdb=" O ASP A2026 " (cutoff:3.500A) Processing helix chain 'A' and resid 2109 through 2114 Processing helix chain 'A' and resid 2150 through 2156 Processing helix chain 'A' and resid 2159 through 2165 removed outlier: 3.656A pdb=" N GLY A2165 " --> pdb=" O THR A2161 " (cutoff:3.500A) Processing helix chain 'A' and resid 2179 through 2182 Processing helix chain 'A' and resid 2201 through 2239 removed outlier: 4.016A pdb=" N GLN A2205 " --> pdb=" O THR A2201 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ARG A2222 " --> pdb=" O ARG A2218 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N GLN A2223 " --> pdb=" O LEU A2219 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LEU A2224 " --> pdb=" O ASP A2220 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ALA A2225 " --> pdb=" O LEU A2221 " (cutoff:3.500A) Processing helix chain 'B' and resid 8 through 19 Processing helix chain 'B' and resid 22 through 36 removed outlier: 3.641A pdb=" N ALA B 26 " --> pdb=" O ASP B 22 " (cutoff:3.500A) Processing helix chain 'B' and resid 44 through 55 removed outlier: 3.540A pdb=" N LEU B 55 " --> pdb=" O PHE B 51 " (cutoff:3.500A) Processing helix chain 'B' and resid 60 through 75 removed outlier: 7.197A pdb=" N VAL B 70 " --> pdb=" O ARG B 66 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N PHE B 71 " --> pdb=" O GLN B 67 " (cutoff:3.500A) Processing helix chain 'B' and resid 79 through 83 removed outlier: 3.502A pdb=" N ALA B 82 " --> pdb=" O VAL B 79 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG B 83 " --> pdb=" O GLN B 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 79 through 83' Processing helix chain 'B' and resid 84 through 107 Processing helix chain 'B' and resid 117 through 143 Processing helix chain 'B' and resid 174 through 193 Processing helix chain 'B' and resid 198 through 219 removed outlier: 4.012A pdb=" N THR B 218 " --> pdb=" O TYR B 214 " (cutoff:3.500A) Processing helix chain 'B' and resid 231 through 246 Processing helix chain 'B' and resid 252 through 264 removed outlier: 3.541A pdb=" N GLU B 256 " --> pdb=" O ASP B 252 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LYS B 262 " --> pdb=" O GLN B 258 " (cutoff:3.500A) Processing helix chain 'B' and resid 283 through 297 removed outlier: 3.548A pdb=" N MET B 287 " --> pdb=" O GLY B 283 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N ASP B 289 " --> pdb=" O GLU B 285 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N VAL B 290 " --> pdb=" O HIS B 286 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N LYS B 293 " --> pdb=" O ASP B 289 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LEU B 294 " --> pdb=" O VAL B 290 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N GLY B 297 " --> pdb=" O LYS B 293 " (cutoff:3.500A) Processing helix chain 'B' and resid 315 through 323 removed outlier: 4.130A pdb=" N LEU B 321 " --> pdb=" O SER B 317 " (cutoff:3.500A) Processing helix chain 'B' and resid 324 through 328 Processing helix chain 'B' and resid 331 through 341 removed outlier: 3.778A pdb=" N ILE B 335 " --> pdb=" O HIS B 331 " (cutoff:3.500A) Processing helix chain 'B' and resid 349 through 365 Processing helix chain 'B' and resid 372 through 386 Processing helix chain 'B' and resid 389 through 403 removed outlier: 4.510A pdb=" N MET B 399 " --> pdb=" O ALA B 395 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N ALA B 400 " --> pdb=" O TYR B 396 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N LEU B 401 " --> pdb=" O ALA B 397 " (cutoff:3.500A) Processing helix chain 'B' and resid 410 through 435 Processing helix chain 'B' and resid 440 through 459 removed outlier: 3.825A pdb=" N ASP B 444 " --> pdb=" O THR B 440 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N LEU B 449 " --> pdb=" O HIS B 445 " (cutoff:3.500A) Processing helix chain 'B' and resid 465 through 480 removed outlier: 3.501A pdb=" N PHE B 480 " --> pdb=" O VAL B 476 " (cutoff:3.500A) Processing helix chain 'B' and resid 485 through 493 Processing helix chain 'B' and resid 500 through 513 removed outlier: 3.518A pdb=" N LEU B 504 " --> pdb=" O GLU B 500 " (cutoff:3.500A) Processing helix chain 'C' and resid 1449 through 1465 Processing helix chain 'C' and resid 1471 through 1493 Processing helix chain 'C' and resid 1514 through 1543 Processing helix chain 'C' and resid 1563 through 1575 removed outlier: 3.985A pdb=" N ARG C1571 " --> pdb=" O ILE C1567 " (cutoff:3.500A) Processing helix chain 'C' and resid 1603 through 1608 Processing helix chain 'C' and resid 1612 through 1621 Processing helix chain 'C' and resid 1628 through 1634 Processing helix chain 'C' and resid 1644 through 1662 Processing helix chain 'C' and resid 1662 through 1667 Processing helix chain 'C' and resid 1671 through 1677 Processing helix chain 'C' and resid 1687 through 1707 removed outlier: 3.579A pdb=" N HIS C1691 " --> pdb=" O THR C1687 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N GLN C1706 " --> pdb=" O THR C1702 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N ARG C1707 " --> pdb=" O ALA C1703 " (cutoff:3.500A) Processing helix chain 'C' and resid 1742 through 1754 Processing helix chain 'C' and resid 1755 through 1764 removed outlier: 4.389A pdb=" N TYR C1759 " --> pdb=" O PRO C1755 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N THR C1760 " --> pdb=" O GLU C1756 " (cutoff:3.500A) Processing helix chain 'C' and resid 1765 through 1777 Proline residue: C1771 - end of helix Processing helix chain 'C' and resid 1778 through 1788 Processing helix chain 'C' and resid 1815 through 1821 removed outlier: 4.184A pdb=" N LEU C1819 " --> pdb=" O GLN C1815 " (cutoff:3.500A) Processing helix chain 'C' and resid 1823 through 1833 removed outlier: 4.965A pdb=" N LEU C1829 " --> pdb=" O LEU C1825 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N CYS C1830 " --> pdb=" O VAL C1826 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N VAL C1832 " --> pdb=" O GLN C1828 " (cutoff:3.500A) Processing helix chain 'C' and resid 1841 through 1854 removed outlier: 4.074A pdb=" N LEU C1846 " --> pdb=" O GLY C1842 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N TYR C1847 " --> pdb=" O LYS C1843 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ALA C1848 " --> pdb=" O LEU C1844 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N MET C1849 " --> pdb=" O TRP C1845 " (cutoff:3.500A) Processing helix chain 'C' and resid 1855 through 1866 Processing helix chain 'C' and resid 1876 through 1892 Processing helix chain 'C' and resid 1933 through 1941 Processing helix chain 'C' and resid 1943 through 1955 removed outlier: 3.508A pdb=" N TYR C1947 " --> pdb=" O THR C1943 " (cutoff:3.500A) Processing helix chain 'C' and resid 1985 through 1994 removed outlier: 3.748A pdb=" N LEU C1989 " --> pdb=" O ASP C1985 " (cutoff:3.500A) Processing helix chain 'C' and resid 1999 through 2006 removed outlier: 3.684A pdb=" N LEU C2003 " --> pdb=" O LEU C1999 " (cutoff:3.500A) Processing helix chain 'C' and resid 2010 through 2030 Processing helix chain 'C' and resid 2108 through 2112 removed outlier: 3.594A pdb=" N PHE C2111 " --> pdb=" O ASN C2108 " (cutoff:3.500A) Processing helix chain 'C' and resid 2150 through 2156 Processing helix chain 'C' and resid 2159 through 2165 removed outlier: 3.777A pdb=" N PHE C2163 " --> pdb=" O VAL C2159 " (cutoff:3.500A) Processing helix chain 'C' and resid 2179 through 2183 Processing helix chain 'C' and resid 2207 through 2240 Processing helix chain 'D' and resid 27 through 36 Processing helix chain 'D' and resid 44 through 55 Processing helix chain 'D' and resid 61 through 68 Processing helix chain 'D' and resid 68 through 77 removed outlier: 3.953A pdb=" N HIS D 76 " --> pdb=" O TYR D 72 " (cutoff:3.500A) Processing helix chain 'D' and resid 79 through 83 Processing helix chain 'D' and resid 84 through 103 removed outlier: 3.527A pdb=" N ALA D 88 " --> pdb=" O ASP D 84 " (cutoff:3.500A) Processing helix chain 'D' and resid 117 through 144 removed outlier: 3.812A pdb=" N GLN D 136 " --> pdb=" O LEU D 132 " (cutoff:3.500A) Processing helix chain 'D' and resid 174 through 193 Processing helix chain 'D' and resid 198 through 219 removed outlier: 3.708A pdb=" N THR D 218 " --> pdb=" O TYR D 214 " (cutoff:3.500A) Processing helix chain 'D' and resid 222 through 226 removed outlier: 3.565A pdb=" N PHE D 225 " --> pdb=" O TYR D 222 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ARG D 226 " --> pdb=" O VAL D 223 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 222 through 226' Processing helix chain 'D' and resid 231 through 246 Processing helix chain 'D' and resid 252 through 264 removed outlier: 3.909A pdb=" N LYS D 262 " --> pdb=" O GLN D 258 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASN D 263 " --> pdb=" O ASN D 259 " (cutoff:3.500A) Processing helix chain 'D' and resid 264 through 269 removed outlier: 3.883A pdb=" N SER D 269 " --> pdb=" O VAL D 265 " (cutoff:3.500A) Processing helix chain 'D' and resid 274 through 279 removed outlier: 3.752A pdb=" N GLY D 278 " --> pdb=" O SER D 274 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N ASP D 279 " --> pdb=" O ASP D 275 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 274 through 279' Processing helix chain 'D' and resid 283 through 296 removed outlier: 3.584A pdb=" N MET D 287 " --> pdb=" O GLY D 283 " (cutoff:3.500A) removed outlier: 5.269A pdb=" N ASP D 289 " --> pdb=" O GLU D 285 " (cutoff:3.500A) removed outlier: 5.187A pdb=" N VAL D 290 " --> pdb=" O HIS D 286 " (cutoff:3.500A) Processing helix chain 'D' and resid 315 through 323 removed outlier: 3.594A pdb=" N LEU D 321 " --> pdb=" O SER D 317 " (cutoff:3.500A) Processing helix chain 'D' and resid 324 through 330 removed outlier: 3.673A pdb=" N MET D 328 " --> pdb=" O PRO D 325 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N PHE D 329 " --> pdb=" O GLU D 326 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N PHE D 330 " --> pdb=" O ARG D 327 " (cutoff:3.500A) Processing helix chain 'D' and resid 331 through 341 removed outlier: 4.162A pdb=" N ILE D 335 " --> pdb=" O HIS D 331 " (cutoff:3.500A) Processing helix chain 'D' and resid 349 through 365 Processing helix chain 'D' and resid 373 through 386 removed outlier: 3.710A pdb=" N LEU D 386 " --> pdb=" O ARG D 382 " (cutoff:3.500A) Processing helix chain 'D' and resid 389 through 403 removed outlier: 4.407A pdb=" N MET D 399 " --> pdb=" O ALA D 395 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N ALA D 400 " --> pdb=" O TYR D 396 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N LEU D 401 " --> pdb=" O ALA D 397 " (cutoff:3.500A) Processing helix chain 'D' and resid 410 through 436 Processing helix chain 'D' and resid 440 through 458 removed outlier: 3.905A pdb=" N ASP D 444 " --> pdb=" O THR D 440 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N LEU D 449 " --> pdb=" O HIS D 445 " (cutoff:3.500A) Processing helix chain 'D' and resid 463 through 467 removed outlier: 3.724A pdb=" N HIS D 467 " --> pdb=" O GLU D 464 " (cutoff:3.500A) Processing helix chain 'D' and resid 468 through 480 removed outlier: 4.291A pdb=" N VAL D 472 " --> pdb=" O VAL D 468 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N THR D 473 " --> pdb=" O TRP D 469 " (cutoff:3.500A) Processing helix chain 'D' and resid 485 through 493 Processing helix chain 'D' and resid 500 through 513 removed outlier: 3.581A pdb=" N LEU D 504 " --> pdb=" O GLU D 500 " (cutoff:3.500A) Processing helix chain 'E' and resid 27 through 45 removed outlier: 3.965A pdb=" N GLY E 45 " --> pdb=" O THR E 41 " (cutoff:3.500A) Processing helix chain 'E' and resid 47 through 92 removed outlier: 3.742A pdb=" N HIS E 70 " --> pdb=" O ARG E 66 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ARG E 71 " --> pdb=" O ASP E 67 " (cutoff:3.500A) Processing helix chain 'E' and resid 198 through 211 Processing helix chain 'E' and resid 219 through 231 removed outlier: 4.099A pdb=" N THR E 231 " --> pdb=" O ARG E 227 " (cutoff:3.500A) Processing helix chain 'E' and resid 232 through 240 removed outlier: 3.787A pdb=" N ARG E 237 " --> pdb=" O PRO E 233 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N VAL E 238 " --> pdb=" O ARG E 234 " (cutoff:3.500A) Processing helix chain 'E' and resid 250 through 264 removed outlier: 3.656A pdb=" N LEU E 254 " --> pdb=" O SER E 250 " (cutoff:3.500A) Processing helix chain 'E' and resid 275 through 293 removed outlier: 3.564A pdb=" N ALA E 279 " --> pdb=" O SER E 275 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N TYR E 287 " --> pdb=" O LEU E 283 " (cutoff:3.500A) removed outlier: 5.277A pdb=" N ALA E 290 " --> pdb=" O ALA E 286 " (cutoff:3.500A) removed outlier: 5.110A pdb=" N LEU E 291 " --> pdb=" O TYR E 287 " (cutoff:3.500A) Processing helix chain 'E' and resid 300 through 326 removed outlier: 4.417A pdb=" N VAL E 304 " --> pdb=" O SER E 300 " (cutoff:3.500A) Proline residue: E 309 - end of helix Proline residue: E 313 - end of helix Processing helix chain 'E' and resid 365 through 374 Processing helix chain 'E' and resid 402 through 417 removed outlier: 5.607A pdb=" N GLY E 414 " --> pdb=" O ARG E 410 " (cutoff:3.500A) removed outlier: 5.629A pdb=" N LYS E 415 " --> pdb=" O LEU E 411 " (cutoff:3.500A) Processing helix chain 'E' and resid 426 through 450 removed outlier: 3.529A pdb=" N LEU E 430 " --> pdb=" O GLU E 426 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N ASP E 450 " --> pdb=" O VAL E 446 " (cutoff:3.500A) Processing helix chain 'E' and resid 461 through 471 removed outlier: 3.910A pdb=" N LEU E 465 " --> pdb=" O THR E 461 " (cutoff:3.500A) removed outlier: 7.754A pdb=" N SER E 468 " --> pdb=" O ASP E 464 " (cutoff:3.500A) removed outlier: 8.795A pdb=" N ASP E 469 " --> pdb=" O LEU E 465 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N ALA E 470 " --> pdb=" O LEU E 466 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL E 471 " --> pdb=" O GLY E 467 " (cutoff:3.500A) Processing helix chain 'E' and resid 496 through 505 removed outlier: 3.958A pdb=" N PHE E 500 " --> pdb=" O ARG E 496 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N LEU E 501 " --> pdb=" O ASN E 497 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N TYR E 504 " --> pdb=" O PHE E 500 " (cutoff:3.500A) Processing helix chain 'E' and resid 506 through 513 Processing helix chain 'E' and resid 517 through 522 Processing helix chain 'E' and resid 522 through 536 removed outlier: 3.525A pdb=" N ALA E 526 " --> pdb=" O PHE E 522 " (cutoff:3.500A) Processing helix chain 'E' and resid 564 through 575 Processing helix chain 'E' and resid 579 through 604 Processing helix chain 'E' and resid 606 through 619 removed outlier: 4.313A pdb=" N ARG E 610 " --> pdb=" O LEU E 606 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N SER E 616 " --> pdb=" O SER E 612 " (cutoff:3.500A) Processing helix chain 'E' and resid 623 through 634 Processing helix chain 'F' and resid 27 through 45 removed outlier: 3.687A pdb=" N ARG F 43 " --> pdb=" O ALA F 39 " (cutoff:3.500A) Processing helix chain 'F' and resid 55 through 89 removed outlier: 3.595A pdb=" N LEU F 89 " --> pdb=" O GLU F 85 " (cutoff:3.500A) Processing helix chain 'F' and resid 90 through 92 No H-bonds generated for 'chain 'F' and resid 90 through 92' Processing helix chain 'F' and resid 198 through 210 Processing helix chain 'F' and resid 219 through 231 removed outlier: 3.565A pdb=" N GLY F 228 " --> pdb=" O ARG F 224 " (cutoff:3.500A) Processing helix chain 'F' and resid 232 through 240 Processing helix chain 'F' and resid 250 through 264 Processing helix chain 'F' and resid 275 through 293 removed outlier: 3.512A pdb=" N ALA F 279 " --> pdb=" O SER F 275 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N TYR F 287 " --> pdb=" O LEU F 283 " (cutoff:3.500A) removed outlier: 5.768A pdb=" N ALA F 290 " --> pdb=" O ALA F 286 " (cutoff:3.500A) removed outlier: 5.601A pdb=" N LEU F 291 " --> pdb=" O TYR F 287 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N TRP F 292 " --> pdb=" O GLY F 288 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU F 293 " --> pdb=" O HIS F 289 " (cutoff:3.500A) Processing helix chain 'F' and resid 300 through 306 removed outlier: 3.593A pdb=" N VAL F 304 " --> pdb=" O SER F 300 " (cutoff:3.500A) Processing helix chain 'F' and resid 307 through 324 Proline residue: F 313 - end of helix Processing helix chain 'F' and resid 365 through 374 removed outlier: 3.760A pdb=" N ARG F 369 " --> pdb=" O HIS F 365 " (cutoff:3.500A) Processing helix chain 'F' and resid 403 through 417 Processing helix chain 'F' and resid 428 through 449 removed outlier: 3.944A pdb=" N SER F 432 " --> pdb=" O GLN F 428 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ALA F 449 " --> pdb=" O LYS F 445 " (cutoff:3.500A) Processing helix chain 'F' and resid 461 through 466 Processing helix chain 'F' and resid 467 through 474 removed outlier: 3.852A pdb=" N VAL F 471 " --> pdb=" O GLY F 467 " (cutoff:3.500A) Processing helix chain 'F' and resid 496 through 505 removed outlier: 4.041A pdb=" N PHE F 500 " --> pdb=" O ARG F 496 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N LEU F 501 " --> pdb=" O ASN F 497 " (cutoff:3.500A) Processing helix chain 'F' and resid 506 through 513 removed outlier: 3.592A pdb=" N TYR F 510 " --> pdb=" O ILE F 506 " (cutoff:3.500A) Processing helix chain 'F' and resid 517 through 522 Processing helix chain 'F' and resid 524 through 537 removed outlier: 3.747A pdb=" N LEU F 528 " --> pdb=" O GLY F 524 " (cutoff:3.500A) Processing helix chain 'F' and resid 564 through 575 Processing helix chain 'F' and resid 579 through 604 removed outlier: 3.745A pdb=" N LEU F 591 " --> pdb=" O HIS F 587 " (cutoff:3.500A) Processing helix chain 'F' and resid 607 through 620 removed outlier: 3.541A pdb=" N ASN F 620 " --> pdb=" O SER F 616 " (cutoff:3.500A) Processing helix chain 'F' and resid 623 through 634 removed outlier: 4.016A pdb=" N TYR F 629 " --> pdb=" O TYR F 625 " (cutoff:3.500A) Processing helix chain 'G' and resid 2 through 19 removed outlier: 4.460A pdb=" N ALA G 16 " --> pdb=" O GLU G 12 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N ASP G 17 " --> pdb=" O ALA G 13 " (cutoff:3.500A) Processing helix chain 'G' and resid 33 through 39 Processing helix chain 'G' and resid 62 through 66 Processing helix chain 'G' and resid 77 through 89 removed outlier: 3.529A pdb=" N TRP G 89 " --> pdb=" O GLU G 85 " (cutoff:3.500A) Processing helix chain 'G' and resid 103 through 110 Processing helix chain 'G' and resid 165 through 169 Processing helix chain 'G' and resid 171 through 176 removed outlier: 3.891A pdb=" N ASN G 176 " --> pdb=" O GLU G 172 " (cutoff:3.500A) Processing helix chain 'G' and resid 301 through 310 removed outlier: 3.624A pdb=" N GLU G 305 " --> pdb=" O ALA G 301 " (cutoff:3.500A) Processing helix chain 'G' and resid 334 through 340 removed outlier: 3.975A pdb=" N SER G 338 " --> pdb=" O SER G 334 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N GLU G 340 " --> pdb=" O TRP G 336 " (cutoff:3.500A) Processing helix chain 'G' and resid 346 through 383 removed outlier: 3.982A pdb=" N VAL G 363 " --> pdb=" O ALA G 359 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N GLU G 364 " --> pdb=" O ARG G 360 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N TYR G 365 " --> pdb=" O ILE G 361 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LEU G 367 " --> pdb=" O VAL G 363 " (cutoff:3.500A) Processing helix chain 'G' and resid 399 through 417 removed outlier: 3.875A pdb=" N VAL G 403 " --> pdb=" O SER G 399 " (cutoff:3.500A) Processing helix chain 'G' and resid 422 through 433 removed outlier: 3.773A pdb=" N LYS G 426 " --> pdb=" O SER G 422 " (cutoff:3.500A) Proline residue: G 430 - end of helix removed outlier: 4.255A pdb=" N SER G 433 " --> pdb=" O THR G 429 " (cutoff:3.500A) Processing helix chain 'G' and resid 433 through 448 removed outlier: 4.165A pdb=" N ALA G 437 " --> pdb=" O SER G 433 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N ALA G 438 " --> pdb=" O ARG G 434 " (cutoff:3.500A) Processing helix chain 'G' and resid 453 through 459 Processing helix chain 'G' and resid 513 through 517 Processing helix chain 'G' and resid 546 through 550 removed outlier: 4.052A pdb=" N GLY G 549 " --> pdb=" O THR G 546 " (cutoff:3.500A) Processing helix chain 'G' and resid 551 through 559 removed outlier: 3.710A pdb=" N PHE G 559 " --> pdb=" O LEU G 555 " (cutoff:3.500A) Processing helix chain 'H' and resid 3 through 10 Processing helix chain 'H' and resid 22 through 29 Processing helix chain 'H' and resid 42 through 47 removed outlier: 3.952A pdb=" N ARG H 45 " --> pdb=" O ASP H 42 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASN H 47 " --> pdb=" O GLU H 44 " (cutoff:3.500A) Processing helix chain 'H' and resid 70 through 74 removed outlier: 4.074A pdb=" N ALA H 74 " --> pdb=" O GLY H 70 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 70 through 74' Processing helix chain 'H' and resid 82 through 86 removed outlier: 4.241A pdb=" N LYS H 85 " --> pdb=" O ASP H 82 " (cutoff:3.500A) Processing helix chain 'H' and resid 133 through 141 Processing helix chain 'H' and resid 146 through 187 Processing helix chain 'H' and resid 189 through 199 removed outlier: 3.536A pdb=" N VAL H 193 " --> pdb=" O PRO H 189 " (cutoff:3.500A) Processing helix chain 'H' and resid 208 through 226 Processing helix chain 'H' and resid 228 through 233 Processing helix chain 'H' and resid 235 through 250 removed outlier: 3.797A pdb=" N ALA H 250 " --> pdb=" O LEU H 246 " (cutoff:3.500A) Processing helix chain 'H' and resid 276 through 287 Processing helix chain 'H' and resid 419 through 424 Processing helix chain 'H' and resid 441 through 450 removed outlier: 4.393A pdb=" N LYS H 447 " --> pdb=" O VAL H 443 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N THR H 448 " --> pdb=" O ASP H 444 " (cutoff:3.500A) Processing helix chain 'H' and resid 451 through 456 removed outlier: 3.909A pdb=" N HIS H 455 " --> pdb=" O HIS H 451 " (cutoff:3.500A) Processing helix chain 'H' and resid 457 through 468 Processing helix chain 'H' and resid 472 through 479 removed outlier: 3.626A pdb=" N LEU H 478 " --> pdb=" O ALA H 474 " (cutoff:3.500A) Processing helix chain 'H' and resid 490 through 500 removed outlier: 3.547A pdb=" N ARG H 494 " --> pdb=" O GLY H 490 " (cutoff:3.500A) Proline residue: H 496 - end of helix Processing helix chain 'H' and resid 510 through 516 removed outlier: 3.728A pdb=" N ASP H 515 " --> pdb=" O MET H 512 " (cutoff:3.500A) Processing helix chain 'H' and resid 527 through 532 removed outlier: 4.240A pdb=" N TYR H 530 " --> pdb=" O ILE H 527 " (cutoff:3.500A) Processing helix chain 'H' and resid 557 through 561 Processing helix chain 'H' and resid 567 through 582 Processing helix chain 'H' and resid 590 through 603 Processing helix chain 'H' and resid 608 through 618 removed outlier: 3.727A pdb=" N LEU H 612 " --> pdb=" O GLU H 608 " (cutoff:3.500A) Processing helix chain 'H' and resid 620 through 643 removed outlier: 5.564A pdb=" N THR H 629 " --> pdb=" O LEU H 625 " (cutoff:3.500A) removed outlier: 6.165A pdb=" N PHE H 630 " --> pdb=" O LEU H 626 " (cutoff:3.500A) Processing helix chain 'H' and resid 650 through 661 removed outlier: 3.732A pdb=" N ALA H 658 " --> pdb=" O VAL H 654 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU H 659 " --> pdb=" O THR H 655 " (cutoff:3.500A) Processing helix chain 'H' and resid 662 through 664 No H-bonds generated for 'chain 'H' and resid 662 through 664' Processing helix chain 'H' and resid 667 through 689 removed outlier: 3.816A pdb=" N LEU H 671 " --> pdb=" O PRO H 667 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ALA H 689 " --> pdb=" O THR H 685 " (cutoff:3.500A) Processing helix chain 'H' and resid 702 through 708 Processing helix chain 'H' and resid 753 through 759 removed outlier: 3.554A pdb=" N LEU H 757 " --> pdb=" O ASP H 753 " (cutoff:3.500A) Processing helix chain 'H' and resid 774 through 787 Processing helix chain 'H' and resid 787 through 794 removed outlier: 3.549A pdb=" N ALA H 791 " --> pdb=" O CYS H 787 " (cutoff:3.500A) Processing helix chain 'H' and resid 803 through 813 removed outlier: 3.752A pdb=" N VAL H 809 " --> pdb=" O LYS H 805 " (cutoff:3.500A) Processing helix chain 'H' and resid 814 through 819 Processing helix chain 'H' and resid 845 through 854 removed outlier: 3.791A pdb=" N GLY H 854 " --> pdb=" O ARG H 850 " (cutoff:3.500A) Processing helix chain 'H' and resid 854 through 862 Processing helix chain 'H' and resid 871 through 881 Processing helix chain 'H' and resid 882 through 886 Processing helix chain 'H' and resid 902 through 906 removed outlier: 4.341A pdb=" N GLN H 905 " --> pdb=" O ALA H 902 " (cutoff:3.500A) Processing helix chain 'H' and resid 927 through 932 removed outlier: 3.523A pdb=" N ILE H 931 " --> pdb=" O LYS H 928 " (cutoff:3.500A) removed outlier: 5.415A pdb=" N GLU H 932 " --> pdb=" O THR H 929 " (cutoff:3.500A) Processing helix chain 'H' and resid 945 through 953 removed outlier: 3.727A pdb=" N CYS H 949 " --> pdb=" O ASN H 945 " (cutoff:3.500A) Processing helix chain 'H' and resid 953 through 963 Processing helix chain 'H' and resid 964 through 967 Processing helix chain 'H' and resid 988 through 996 removed outlier: 3.950A pdb=" N SER H 992 " --> pdb=" O ARG H 988 " (cutoff:3.500A) Processing helix chain 'H' and resid 1001 through 1012 removed outlier: 4.093A pdb=" N VAL H1005 " --> pdb=" O VAL H1001 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LEU H1012 " --> pdb=" O LEU H1008 " (cutoff:3.500A) Processing helix chain 'H' and resid 1016 through 1026 removed outlier: 3.751A pdb=" N ALA H1026 " --> pdb=" O LEU H1022 " (cutoff:3.500A) Processing helix chain 'H' and resid 1112 through 1117 Processing helix chain 'H' and resid 1124 through 1135 Processing helix chain 'H' and resid 1144 through 1153 Processing helix chain 'H' and resid 1182 through 1188 removed outlier: 4.040A pdb=" N ILE H1188 " --> pdb=" O TYR H1185 " (cutoff:3.500A) Processing helix chain 'H' and resid 1206 through 1216 Processing helix chain 'H' and resid 1238 through 1245 removed outlier: 3.574A pdb=" N VAL H1242 " --> pdb=" O CYS H1238 " (cutoff:3.500A) Processing helix chain 'H' and resid 1245 through 1253 Processing helix chain 'H' and resid 1262 through 1267 Processing helix chain 'H' and resid 1267 through 1275 removed outlier: 3.693A pdb=" N ASN H1275 " --> pdb=" O ILE H1271 " (cutoff:3.500A) Processing helix chain 'H' and resid 1277 through 1289 Processing helix chain 'H' and resid 1313 through 1319 removed outlier: 3.877A pdb=" N LEU H1317 " --> pdb=" O ASN H1313 " (cutoff:3.500A) Processing helix chain 'H' and resid 1329 through 1339 removed outlier: 3.594A pdb=" N MET H1333 " --> pdb=" O THR H1329 " (cutoff:3.500A) Processing helix chain 'H' and resid 1361 through 1370 removed outlier: 3.666A pdb=" N ASN H1369 " --> pdb=" O SER H1365 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N SER H1370 " --> pdb=" O MET H1366 " (cutoff:3.500A) Processing helix chain 'I' and resid 3 through 8 removed outlier: 4.193A pdb=" N LEU I 7 " --> pdb=" O ASN I 3 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N GLU I 8 " --> pdb=" O TRP I 4 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 3 through 8' Processing helix chain 'I' and resid 22 through 29 Processing helix chain 'I' and resid 42 through 47 removed outlier: 4.180A pdb=" N ARG I 45 " --> pdb=" O ASP I 42 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASN I 47 " --> pdb=" O GLU I 44 " (cutoff:3.500A) Processing helix chain 'I' and resid 70 through 74 removed outlier: 4.080A pdb=" N ALA I 74 " --> pdb=" O GLY I 70 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 70 through 74' Processing helix chain 'I' and resid 82 through 86 Processing helix chain 'I' and resid 133 through 139 Processing helix chain 'I' and resid 146 through 185 Processing helix chain 'I' and resid 189 through 199 removed outlier: 3.548A pdb=" N VAL I 193 " --> pdb=" O PRO I 189 " (cutoff:3.500A) Processing helix chain 'I' and resid 208 through 226 Processing helix chain 'I' and resid 235 through 250 removed outlier: 4.190A pdb=" N ALA I 250 " --> pdb=" O LEU I 246 " (cutoff:3.500A) Processing helix chain 'I' and resid 276 through 287 Processing helix chain 'I' and resid 308 through 319 removed outlier: 3.561A pdb=" N THR I 314 " --> pdb=" O GLU I 310 " (cutoff:3.500A) Processing helix chain 'I' and resid 324 through 334 Processing helix chain 'I' and resid 342 through 348 Processing helix chain 'I' and resid 373 through 377 Processing helix chain 'I' and resid 419 through 424 Processing helix chain 'I' and resid 442 through 450 removed outlier: 4.802A pdb=" N LYS I 447 " --> pdb=" O VAL I 443 " (cutoff:3.500A) removed outlier: 5.270A pdb=" N THR I 448 " --> pdb=" O ASP I 444 " (cutoff:3.500A) Processing helix chain 'I' and resid 451 through 456 removed outlier: 4.044A pdb=" N HIS I 455 " --> pdb=" O HIS I 451 " (cutoff:3.500A) Processing helix chain 'I' and resid 457 through 468 Processing helix chain 'I' and resid 472 through 480 removed outlier: 3.955A pdb=" N ARG I 477 " --> pdb=" O PRO I 473 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N LEU I 478 " --> pdb=" O ALA I 474 " (cutoff:3.500A) Processing helix chain 'I' and resid 494 through 501 removed outlier: 3.604A pdb=" N PHE I 498 " --> pdb=" O ARG I 494 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N TYR I 499 " --> pdb=" O ILE I 495 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N VAL I 501 " --> pdb=" O HIS I 497 " (cutoff:3.500A) Processing helix chain 'I' and resid 508 through 515 removed outlier: 3.881A pdb=" N ASP I 515 " --> pdb=" O GLU I 511 " (cutoff:3.500A) Processing helix chain 'I' and resid 519 through 523 Processing helix chain 'I' and resid 527 through 531 removed outlier: 3.835A pdb=" N TYR I 530 " --> pdb=" O ILE I 527 " (cutoff:3.500A) Processing helix chain 'I' and resid 557 through 561 Processing helix chain 'I' and resid 567 through 582 Processing helix chain 'I' and resid 590 through 602 Processing helix chain 'I' and resid 608 through 618 removed outlier: 3.591A pdb=" N LEU I 612 " --> pdb=" O GLU I 608 " (cutoff:3.500A) Processing helix chain 'I' and resid 620 through 627 removed outlier: 3.586A pdb=" N ILE I 627 " --> pdb=" O ALA I 623 " (cutoff:3.500A) Processing helix chain 'I' and resid 627 through 642 Processing helix chain 'I' and resid 650 through 661 Processing helix chain 'I' and resid 662 through 664 No H-bonds generated for 'chain 'I' and resid 662 through 664' Processing helix chain 'I' and resid 667 through 689 removed outlier: 3.945A pdb=" N LEU I 671 " --> pdb=" O PRO I 667 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALA I 689 " --> pdb=" O THR I 685 " (cutoff:3.500A) Processing helix chain 'I' and resid 702 through 708 removed outlier: 4.098A pdb=" N TYR I 706 " --> pdb=" O PRO I 702 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N VAL I 707 " --> pdb=" O LEU I 703 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASN I 708 " --> pdb=" O SER I 704 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 702 through 708' Processing helix chain 'I' and resid 740 through 744 Processing helix chain 'I' and resid 753 through 759 removed outlier: 3.542A pdb=" N LEU I 757 " --> pdb=" O ASP I 753 " (cutoff:3.500A) Processing helix chain 'I' and resid 774 through 787 Processing helix chain 'I' and resid 787 through 794 removed outlier: 3.505A pdb=" N ALA I 791 " --> pdb=" O CYS I 787 " (cutoff:3.500A) Processing helix chain 'I' and resid 803 through 813 Processing helix chain 'I' and resid 814 through 819 Processing helix chain 'I' and resid 846 through 854 Processing helix chain 'I' and resid 854 through 862 Processing helix chain 'I' and resid 871 through 881 Processing helix chain 'I' and resid 882 through 886 Processing helix chain 'I' and resid 902 through 906 removed outlier: 3.570A pdb=" N GLY I 906 " --> pdb=" O GLN I 903 " (cutoff:3.500A) Processing helix chain 'I' and resid 930 through 932 No H-bonds generated for 'chain 'I' and resid 930 through 932' Processing helix chain 'I' and resid 945 through 953 removed outlier: 3.633A pdb=" N CYS I 949 " --> pdb=" O ASN I 945 " (cutoff:3.500A) Processing helix chain 'I' and resid 953 through 963 removed outlier: 3.523A pdb=" N LYS I 957 " --> pdb=" O SER I 953 " (cutoff:3.500A) Processing helix chain 'I' and resid 964 through 967 Processing helix chain 'I' and resid 976 through 981 removed outlier: 4.470A pdb=" N HIS I 981 " --> pdb=" O THR I 977 " (cutoff:3.500A) Processing helix chain 'I' and resid 988 through 997 removed outlier: 4.344A pdb=" N SER I 992 " --> pdb=" O ARG I 988 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N THR I 997 " --> pdb=" O ARG I 993 " (cutoff:3.500A) Processing helix chain 'I' and resid 1001 through 1011 removed outlier: 4.075A pdb=" N VAL I1005 " --> pdb=" O VAL I1001 " (cutoff:3.500A) Processing helix chain 'I' and resid 1016 through 1026 removed outlier: 3.575A pdb=" N ALA I1026 " --> pdb=" O LEU I1022 " (cutoff:3.500A) Processing helix chain 'I' and resid 1112 through 1117 removed outlier: 3.649A pdb=" N VAL I1116 " --> pdb=" O ASP I1112 " (cutoff:3.500A) Processing helix chain 'I' and resid 1124 through 1136 Processing helix chain 'I' and resid 1145 through 1154 removed outlier: 4.098A pdb=" N SER I1149 " --> pdb=" O THR I1145 " (cutoff:3.500A) Processing helix chain 'I' and resid 1182 through 1186 Processing helix chain 'I' and resid 1206 through 1216 Processing helix chain 'I' and resid 1230 through 1235 removed outlier: 4.385A pdb=" N GLN I1235 " --> pdb=" O PRO I1231 " (cutoff:3.500A) Processing helix chain 'I' and resid 1238 through 1245 Processing helix chain 'I' and resid 1245 through 1250 Processing helix chain 'I' and resid 1260 through 1266 removed outlier: 4.372A pdb=" N GLN I1264 " --> pdb=" O PRO I1261 " (cutoff:3.500A) Processing helix chain 'I' and resid 1267 through 1275 removed outlier: 3.581A pdb=" N ASN I1275 " --> pdb=" O ILE I1271 " (cutoff:3.500A) Processing helix chain 'I' and resid 1277 through 1288 Processing helix chain 'I' and resid 1313 through 1319 removed outlier: 3.519A pdb=" N LEU I1317 " --> pdb=" O ASN I1313 " (cutoff:3.500A) Processing helix chain 'I' and resid 1329 through 1339 removed outlier: 3.786A pdb=" N MET I1333 " --> pdb=" O THR I1329 " (cutoff:3.500A) Processing helix chain 'I' and resid 1361 through 1370 removed outlier: 3.972A pdb=" N LEU I1367 " --> pdb=" O GLN I1363 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ASN I1369 " --> pdb=" O SER I1365 " (cutoff:3.500A) Processing helix chain 'J' and resid 42 through 46 removed outlier: 3.823A pdb=" N ARG J 45 " --> pdb=" O ASP J 42 " (cutoff:3.500A) Processing helix chain 'J' and resid 65 through 69 removed outlier: 3.553A pdb=" N SER J 69 " --> pdb=" O PHE J 66 " (cutoff:3.500A) Processing helix chain 'J' and resid 70 through 75 removed outlier: 4.182A pdb=" N ALA J 74 " --> pdb=" O GLY J 70 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ALA J 75 " --> pdb=" O LEU J 71 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 70 through 75' Processing helix chain 'J' and resid 133 through 141 Processing helix chain 'J' and resid 146 through 185 Processing helix chain 'J' and resid 189 through 199 removed outlier: 3.592A pdb=" N VAL J 193 " --> pdb=" O PRO J 189 " (cutoff:3.500A) Processing helix chain 'J' and resid 208 through 226 removed outlier: 3.695A pdb=" N LEU J 224 " --> pdb=" O LYS J 220 " (cutoff:3.500A) Processing helix chain 'J' and resid 228 through 233 Processing helix chain 'J' and resid 235 through 250 removed outlier: 3.800A pdb=" N ALA J 250 " --> pdb=" O LEU J 246 " (cutoff:3.500A) Processing helix chain 'J' and resid 276 through 287 Processing helix chain 'J' and resid 308 through 318 removed outlier: 3.526A pdb=" N VAL J 313 " --> pdb=" O PRO J 309 " (cutoff:3.500A) Processing helix chain 'J' and resid 324 through 335 Processing helix chain 'J' and resid 342 through 347 Processing helix chain 'J' and resid 372 through 377 removed outlier: 3.884A pdb=" N TYR J 376 " --> pdb=" O LEU J 372 " (cutoff:3.500A) Processing helix chain 'J' and resid 419 through 424 Processing helix chain 'J' and resid 445 through 450 Processing helix chain 'J' and resid 451 through 456 removed outlier: 3.939A pdb=" N HIS J 455 " --> pdb=" O HIS J 451 " (cutoff:3.500A) Processing helix chain 'J' and resid 457 through 468 Processing helix chain 'J' and resid 472 through 474 No H-bonds generated for 'chain 'J' and resid 472 through 474' Processing helix chain 'J' and resid 475 through 480 removed outlier: 3.760A pdb=" N LEU J 479 " --> pdb=" O MET J 475 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLU J 480 " --> pdb=" O GLN J 476 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 475 through 480' Processing helix chain 'J' and resid 494 through 500 Processing helix chain 'J' and resid 508 through 515 removed outlier: 3.941A pdb=" N ASP J 515 " --> pdb=" O GLU J 511 " (cutoff:3.500A) Processing helix chain 'J' and resid 526 through 531 removed outlier: 3.740A pdb=" N LEU J 529 " --> pdb=" O ASN J 526 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N TYR J 530 " --> pdb=" O ILE J 527 " (cutoff:3.500A) Processing helix chain 'J' and resid 557 through 561 Processing helix chain 'J' and resid 567 through 582 removed outlier: 3.552A pdb=" N HIS J 571 " --> pdb=" O PRO J 567 " (cutoff:3.500A) Processing helix chain 'J' and resid 590 through 603 Processing helix chain 'J' and resid 608 through 618 removed outlier: 3.647A pdb=" N LEU J 612 " --> pdb=" O GLU J 608 " (cutoff:3.500A) Processing helix chain 'J' and resid 620 through 627 Processing helix chain 'J' and resid 627 through 643 Processing helix chain 'J' and resid 650 through 661 Processing helix chain 'J' and resid 662 through 664 No H-bonds generated for 'chain 'J' and resid 662 through 664' Processing helix chain 'J' and resid 667 through 689 removed outlier: 3.865A pdb=" N LEU J 671 " --> pdb=" O PRO J 667 " (cutoff:3.500A) Processing helix chain 'J' and resid 702 through 708 Processing helix chain 'J' and resid 753 through 760 Processing helix chain 'J' and resid 774 through 787 Processing helix chain 'J' and resid 787 through 794 Processing helix chain 'J' and resid 803 through 813 removed outlier: 3.901A pdb=" N VAL J 809 " --> pdb=" O LYS J 805 " (cutoff:3.500A) Processing helix chain 'J' and resid 814 through 819 removed outlier: 3.608A pdb=" N LEU J 818 " --> pdb=" O ARG J 814 " (cutoff:3.500A) Processing helix chain 'J' and resid 846 through 854 Processing helix chain 'J' and resid 854 through 862 Processing helix chain 'J' and resid 871 through 881 Processing helix chain 'J' and resid 882 through 886 Processing helix chain 'J' and resid 930 through 932 No H-bonds generated for 'chain 'J' and resid 930 through 932' Processing helix chain 'J' and resid 945 through 953 removed outlier: 3.578A pdb=" N CYS J 949 " --> pdb=" O ASN J 945 " (cutoff:3.500A) Processing helix chain 'J' and resid 953 through 963 Processing helix chain 'J' and resid 964 through 967 Processing helix chain 'J' and resid 988 through 997 removed outlier: 4.163A pdb=" N SER J 992 " --> pdb=" O ARG J 988 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N THR J 997 " --> pdb=" O ARG J 993 " (cutoff:3.500A) Processing helix chain 'J' and resid 1001 through 1012 removed outlier: 3.978A pdb=" N VAL J1005 " --> pdb=" O VAL J1001 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LEU J1012 " --> pdb=" O LEU J1008 " (cutoff:3.500A) Processing helix chain 'J' and resid 1016 through 1026 removed outlier: 3.503A pdb=" N ALA J1026 " --> pdb=" O LEU J1022 " (cutoff:3.500A) Processing helix chain 'J' and resid 1112 through 1117 removed outlier: 3.513A pdb=" N VAL J1116 " --> pdb=" O ASP J1112 " (cutoff:3.500A) Processing helix chain 'J' and resid 1124 through 1136 Processing helix chain 'J' and resid 1145 through 1151 Processing helix chain 'J' and resid 1182 through 1188 removed outlier: 4.065A pdb=" N ILE J1188 " --> pdb=" O TYR J1185 " (cutoff:3.500A) Processing helix chain 'J' and resid 1198 through 1202 removed outlier: 3.832A pdb=" N VAL J1202 " --> pdb=" O MET J1199 " (cutoff:3.500A) Processing helix chain 'J' and resid 1206 through 1215 Processing helix chain 'J' and resid 1230 through 1235 removed outlier: 3.926A pdb=" N GLN J1235 " --> pdb=" O PRO J1231 " (cutoff:3.500A) Processing helix chain 'J' and resid 1238 through 1245 Processing helix chain 'J' and resid 1245 through 1252 Processing helix chain 'J' and resid 1262 through 1267 Processing helix chain 'J' and resid 1267 through 1275 removed outlier: 3.659A pdb=" N ILE J1271 " --> pdb=" O ASN J1267 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ASN J1275 " --> pdb=" O ILE J1271 " (cutoff:3.500A) Processing helix chain 'J' and resid 1277 through 1288 Processing helix chain 'J' and resid 1313 through 1319 removed outlier: 3.805A pdb=" N LEU J1317 " --> pdb=" O ASN J1313 " (cutoff:3.500A) Processing helix chain 'J' and resid 1329 through 1339 removed outlier: 3.675A pdb=" N MET J1333 " --> pdb=" O THR J1329 " (cutoff:3.500A) Processing helix chain 'J' and resid 1342 through 1346 removed outlier: 3.596A pdb=" N ALA J1345 " --> pdb=" O GLY J1342 " (cutoff:3.500A) Processing helix chain 'J' and resid 1361 through 1368 removed outlier: 3.671A pdb=" N LEU J1367 " --> pdb=" O GLN J1363 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N PHE J1368 " --> pdb=" O GLN J1364 " (cutoff:3.500A) Processing helix chain 'K' and resid 70 through 75 removed outlier: 4.122A pdb=" N ALA K 74 " --> pdb=" O GLY K 70 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALA K 75 " --> pdb=" O LEU K 71 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 70 through 75' Processing helix chain 'K' and resid 82 through 86 Processing helix chain 'K' and resid 133 through 140 Processing helix chain 'K' and resid 151 through 185 Processing helix chain 'K' and resid 189 through 198 removed outlier: 3.593A pdb=" N VAL K 193 " --> pdb=" O PRO K 189 " (cutoff:3.500A) Processing helix chain 'K' and resid 208 through 227 removed outlier: 3.541A pdb=" N LEU K 227 " --> pdb=" O MET K 223 " (cutoff:3.500A) Processing helix chain 'K' and resid 228 through 233 Processing helix chain 'K' and resid 235 through 250 removed outlier: 3.955A pdb=" N ALA K 250 " --> pdb=" O LEU K 246 " (cutoff:3.500A) Processing helix chain 'K' and resid 276 through 287 Processing helix chain 'K' and resid 308 through 319 Processing helix chain 'K' and resid 324 through 335 Processing helix chain 'K' and resid 372 through 377 removed outlier: 4.040A pdb=" N TYR K 376 " --> pdb=" O LEU K 372 " (cutoff:3.500A) Processing helix chain 'K' and resid 402 through 405 removed outlier: 3.657A pdb=" N ARG K 405 " --> pdb=" O PRO K 402 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 402 through 405' Processing helix chain 'K' and resid 419 through 424 Processing helix chain 'K' and resid 442 through 450 removed outlier: 4.369A pdb=" N LYS K 447 " --> pdb=" O VAL K 443 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N THR K 448 " --> pdb=" O ASP K 444 " (cutoff:3.500A) Processing helix chain 'K' and resid 451 through 456 Processing helix chain 'K' and resid 457 through 468 Processing helix chain 'K' and resid 472 through 480 removed outlier: 3.904A pdb=" N LEU K 478 " --> pdb=" O ALA K 474 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLU K 480 " --> pdb=" O GLN K 476 " (cutoff:3.500A) Processing helix chain 'K' and resid 494 through 500 Processing helix chain 'K' and resid 508 through 514 removed outlier: 3.555A pdb=" N GLN K 514 " --> pdb=" O ASN K 510 " (cutoff:3.500A) Processing helix chain 'K' and resid 517 through 522 removed outlier: 4.147A pdb=" N TYR K 522 " --> pdb=" O VAL K 518 " (cutoff:3.500A) Processing helix chain 'K' and resid 527 through 532 removed outlier: 3.968A pdb=" N TYR K 530 " --> pdb=" O ILE K 527 " (cutoff:3.500A) Processing helix chain 'K' and resid 557 through 561 Processing helix chain 'K' and resid 567 through 583 removed outlier: 3.598A pdb=" N HIS K 571 " --> pdb=" O PRO K 567 " (cutoff:3.500A) Processing helix chain 'K' and resid 590 through 602 Processing helix chain 'K' and resid 608 through 618 removed outlier: 4.027A pdb=" N LEU K 612 " --> pdb=" O GLU K 608 " (cutoff:3.500A) Processing helix chain 'K' and resid 620 through 642 removed outlier: 3.554A pdb=" N ILE K 627 " --> pdb=" O ALA K 623 " (cutoff:3.500A) removed outlier: 5.088A pdb=" N THR K 629 " --> pdb=" O LEU K 625 " (cutoff:3.500A) removed outlier: 5.372A pdb=" N PHE K 630 " --> pdb=" O LEU K 626 " (cutoff:3.500A) Processing helix chain 'K' and resid 650 through 661 Processing helix chain 'K' and resid 662 through 664 No H-bonds generated for 'chain 'K' and resid 662 through 664' Processing helix chain 'K' and resid 667 through 689 removed outlier: 3.781A pdb=" N LEU K 671 " --> pdb=" O PRO K 667 " (cutoff:3.500A) Processing helix chain 'K' and resid 703 through 708 Processing helix chain 'K' and resid 709 through 712 Processing helix chain 'K' and resid 740 through 742 No H-bonds generated for 'chain 'K' and resid 740 through 742' Processing helix chain 'K' and resid 753 through 759 removed outlier: 3.738A pdb=" N LEU K 757 " --> pdb=" O ASP K 753 " (cutoff:3.500A) Processing helix chain 'K' and resid 774 through 787 Processing helix chain 'K' and resid 787 through 794 removed outlier: 3.796A pdb=" N ALA K 791 " --> pdb=" O CYS K 787 " (cutoff:3.500A) Processing helix chain 'K' and resid 803 through 813 removed outlier: 4.159A pdb=" N VAL K 809 " --> pdb=" O LYS K 805 " (cutoff:3.500A) Processing helix chain 'K' and resid 814 through 819 Processing helix chain 'K' and resid 845 through 854 removed outlier: 3.656A pdb=" N GLY K 854 " --> pdb=" O ARG K 850 " (cutoff:3.500A) Processing helix chain 'K' and resid 854 through 862 Processing helix chain 'K' and resid 871 through 881 Processing helix chain 'K' and resid 882 through 886 Processing helix chain 'K' and resid 902 through 906 removed outlier: 3.683A pdb=" N GLY K 906 " --> pdb=" O GLN K 903 " (cutoff:3.500A) Processing helix chain 'K' and resid 928 through 932 removed outlier: 3.889A pdb=" N GLU K 932 " --> pdb=" O THR K 929 " (cutoff:3.500A) Processing helix chain 'K' and resid 945 through 953 removed outlier: 3.662A pdb=" N CYS K 949 " --> pdb=" O ASN K 945 " (cutoff:3.500A) Processing helix chain 'K' and resid 953 through 963 Processing helix chain 'K' and resid 964 through 968 Processing helix chain 'K' and resid 981 through 985 Processing helix chain 'K' and resid 987 through 998 removed outlier: 4.707A pdb=" N PHE K 991 " --> pdb=" O LEU K 987 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N SER K 992 " --> pdb=" O ARG K 988 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR K 997 " --> pdb=" O ARG K 993 " (cutoff:3.500A) Processing helix chain 'K' and resid 1001 through 1012 removed outlier: 3.524A pdb=" N VAL K1005 " --> pdb=" O VAL K1001 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ALA K1009 " --> pdb=" O VAL K1005 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU K1012 " --> pdb=" O LEU K1008 " (cutoff:3.500A) Processing helix chain 'K' and resid 1016 through 1026 Processing helix chain 'K' and resid 1112 through 1117 Processing helix chain 'K' and resid 1124 through 1135 Processing helix chain 'K' and resid 1145 through 1152 Processing helix chain 'K' and resid 1182 through 1187 Processing helix chain 'K' and resid 1206 through 1215 Processing helix chain 'K' and resid 1230 through 1234 removed outlier: 4.179A pdb=" N SER K1234 " --> pdb=" O PRO K1231 " (cutoff:3.500A) Processing helix chain 'K' and resid 1238 through 1245 Processing helix chain 'K' and resid 1245 through 1250 Processing helix chain 'K' and resid 1262 through 1267 Processing helix chain 'K' and resid 1267 through 1274 Processing helix chain 'K' and resid 1277 through 1288 Processing helix chain 'K' and resid 1313 through 1319 removed outlier: 3.715A pdb=" N LEU K1317 " --> pdb=" O ASN K1313 " (cutoff:3.500A) Processing helix chain 'K' and resid 1329 through 1339 removed outlier: 3.680A pdb=" N MET K1333 " --> pdb=" O THR K1329 " (cutoff:3.500A) Processing helix chain 'K' and resid 1361 through 1370 removed outlier: 3.780A pdb=" N LEU K1367 " --> pdb=" O GLN K1363 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ASN K1369 " --> pdb=" O SER K1365 " (cutoff:3.500A) Processing helix chain 'L' and resid 3 through 10 removed outlier: 3.531A pdb=" N LEU L 7 " --> pdb=" O ASN L 3 " (cutoff:3.500A) Processing helix chain 'L' and resid 22 through 29 Processing helix chain 'L' and resid 42 through 47 removed outlier: 3.965A pdb=" N ARG L 45 " --> pdb=" O ASP L 42 " (cutoff:3.500A) Processing helix chain 'L' and resid 65 through 69 Processing helix chain 'L' and resid 70 through 75 removed outlier: 4.066A pdb=" N ALA L 74 " --> pdb=" O GLY L 70 " (cutoff:3.500A) Processing helix chain 'L' and resid 82 through 84 No H-bonds generated for 'chain 'L' and resid 82 through 84' Processing helix chain 'L' and resid 133 through 141 Processing helix chain 'L' and resid 146 through 187 Processing helix chain 'L' and resid 189 through 198 removed outlier: 3.650A pdb=" N VAL L 193 " --> pdb=" O PRO L 189 " (cutoff:3.500A) Processing helix chain 'L' and resid 208 through 227 removed outlier: 3.809A pdb=" N LEU L 227 " --> pdb=" O MET L 223 " (cutoff:3.500A) Processing helix chain 'L' and resid 228 through 233 Processing helix chain 'L' and resid 235 through 250 removed outlier: 3.855A pdb=" N ALA L 250 " --> pdb=" O LEU L 246 " (cutoff:3.500A) Processing helix chain 'L' and resid 276 through 287 Processing helix chain 'L' and resid 308 through 319 Processing helix chain 'L' and resid 324 through 335 Processing helix chain 'L' and resid 343 through 347 Processing helix chain 'L' and resid 372 through 377 removed outlier: 3.981A pdb=" N TYR L 376 " --> pdb=" O LEU L 372 " (cutoff:3.500A) Processing helix chain 'L' and resid 419 through 424 Processing helix chain 'L' and resid 442 through 450 removed outlier: 4.827A pdb=" N LYS L 447 " --> pdb=" O VAL L 443 " (cutoff:3.500A) removed outlier: 5.269A pdb=" N THR L 448 " --> pdb=" O ASP L 444 " (cutoff:3.500A) Processing helix chain 'L' and resid 451 through 456 removed outlier: 3.992A pdb=" N HIS L 455 " --> pdb=" O HIS L 451 " (cutoff:3.500A) Processing helix chain 'L' and resid 457 through 468 Processing helix chain 'L' and resid 472 through 480 removed outlier: 4.072A pdb=" N LEU L 478 " --> pdb=" O ALA L 474 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N GLU L 480 " --> pdb=" O GLN L 476 " (cutoff:3.500A) Processing helix chain 'L' and resid 488 through 493 removed outlier: 4.208A pdb=" N ALA L 492 " --> pdb=" O GLY L 489 " (cutoff:3.500A) Processing helix chain 'L' and resid 494 through 501 removed outlier: 4.382A pdb=" N VAL L 501 " --> pdb=" O HIS L 497 " (cutoff:3.500A) Processing helix chain 'L' and resid 508 through 514 removed outlier: 3.533A pdb=" N GLN L 514 " --> pdb=" O ASN L 510 " (cutoff:3.500A) Processing helix chain 'L' and resid 517 through 522 removed outlier: 4.282A pdb=" N TYR L 522 " --> pdb=" O VAL L 518 " (cutoff:3.500A) Processing helix chain 'L' and resid 526 through 531 removed outlier: 3.650A pdb=" N LEU L 529 " --> pdb=" O ASN L 526 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N TYR L 530 " --> pdb=" O ILE L 527 " (cutoff:3.500A) Processing helix chain 'L' and resid 557 through 561 Processing helix chain 'L' and resid 567 through 582 Processing helix chain 'L' and resid 590 through 602 removed outlier: 3.508A pdb=" N THR L 602 " --> pdb=" O LYS L 598 " (cutoff:3.500A) Processing helix chain 'L' and resid 608 through 618 removed outlier: 3.606A pdb=" N LEU L 612 " --> pdb=" O GLU L 608 " (cutoff:3.500A) Processing helix chain 'L' and resid 620 through 625 Processing helix chain 'L' and resid 627 through 641 Processing helix chain 'L' and resid 650 through 661 Processing helix chain 'L' and resid 662 through 664 No H-bonds generated for 'chain 'L' and resid 662 through 664' Processing helix chain 'L' and resid 667 through 689 removed outlier: 3.781A pdb=" N LEU L 671 " --> pdb=" O PRO L 667 " (cutoff:3.500A) Processing helix chain 'L' and resid 702 through 708 removed outlier: 3.841A pdb=" N TYR L 706 " --> pdb=" O PRO L 702 " (cutoff:3.500A) Processing helix chain 'L' and resid 753 through 761 removed outlier: 3.645A pdb=" N LEU L 757 " --> pdb=" O ASP L 753 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N ASP L 761 " --> pdb=" O LEU L 757 " (cutoff:3.500A) Processing helix chain 'L' and resid 774 through 787 Processing helix chain 'L' and resid 787 through 794 Processing helix chain 'L' and resid 803 through 813 Processing helix chain 'L' and resid 814 through 819 removed outlier: 3.694A pdb=" N LEU L 818 " --> pdb=" O ARG L 814 " (cutoff:3.500A) Processing helix chain 'L' and resid 846 through 854 removed outlier: 3.530A pdb=" N GLY L 854 " --> pdb=" O ARG L 850 " (cutoff:3.500A) Processing helix chain 'L' and resid 854 through 862 Processing helix chain 'L' and resid 871 through 881 Processing helix chain 'L' and resid 882 through 886 Processing helix chain 'L' and resid 902 through 906 removed outlier: 3.526A pdb=" N GLY L 906 " --> pdb=" O GLN L 903 " (cutoff:3.500A) Processing helix chain 'L' and resid 945 through 953 removed outlier: 3.515A pdb=" N CYS L 949 " --> pdb=" O ASN L 945 " (cutoff:3.500A) Processing helix chain 'L' and resid 953 through 963 removed outlier: 3.641A pdb=" N LYS L 957 " --> pdb=" O SER L 953 " (cutoff:3.500A) Processing helix chain 'L' and resid 964 through 967 Processing helix chain 'L' and resid 988 through 997 removed outlier: 4.340A pdb=" N SER L 992 " --> pdb=" O ARG L 988 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N THR L 997 " --> pdb=" O ARG L 993 " (cutoff:3.500A) Processing helix chain 'L' and resid 1001 through 1012 removed outlier: 3.734A pdb=" N VAL L1005 " --> pdb=" O VAL L1001 " (cutoff:3.500A) Processing helix chain 'L' and resid 1016 through 1026 removed outlier: 3.956A pdb=" N ALA L1026 " --> pdb=" O LEU L1022 " (cutoff:3.500A) Processing helix chain 'L' and resid 1112 through 1117 Processing helix chain 'L' and resid 1124 through 1136 Processing helix chain 'L' and resid 1143 through 1154 Processing helix chain 'L' and resid 1182 through 1188 removed outlier: 3.941A pdb=" N ILE L1188 " --> pdb=" O TYR L1185 " (cutoff:3.500A) Processing helix chain 'L' and resid 1206 through 1216 Processing helix chain 'L' and resid 1230 through 1235 removed outlier: 3.541A pdb=" N SER L1234 " --> pdb=" O ASN L1230 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N GLN L1235 " --> pdb=" O PRO L1231 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 1230 through 1235' Processing helix chain 'L' and resid 1238 through 1245 Processing helix chain 'L' and resid 1245 through 1250 Processing helix chain 'L' and resid 1261 through 1267 removed outlier: 4.093A pdb=" N TYR L1265 " --> pdb=" O PRO L1261 " (cutoff:3.500A) Processing helix chain 'L' and resid 1267 through 1274 Processing helix chain 'L' and resid 1277 through 1288 Processing helix chain 'L' and resid 1313 through 1319 removed outlier: 4.203A pdb=" N LEU L1317 " --> pdb=" O ASN L1313 " (cutoff:3.500A) Processing helix chain 'L' and resid 1329 through 1339 removed outlier: 3.571A pdb=" N MET L1333 " --> pdb=" O THR L1329 " (cutoff:3.500A) Processing helix chain 'L' and resid 1342 through 1346 removed outlier: 3.701A pdb=" N ALA L1345 " --> pdb=" O GLY L1342 " (cutoff:3.500A) Processing helix chain 'L' and resid 1361 through 1369 removed outlier: 3.719A pdb=" N LEU L1367 " --> pdb=" O GLN L1363 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N PHE L1368 " --> pdb=" O GLN L1364 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N ASN L1369 " --> pdb=" O SER L1365 " (cutoff:3.500A) Processing helix chain 'M' and resid 3 through 10 removed outlier: 3.936A pdb=" N LEU M 7 " --> pdb=" O ASN M 3 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N GLU M 8 " --> pdb=" O TRP M 4 " (cutoff:3.500A) Processing helix chain 'M' and resid 22 through 29 Processing helix chain 'M' and resid 69 through 73 Processing helix chain 'M' and resid 82 through 86 Processing helix chain 'M' and resid 132 through 141 Processing helix chain 'M' and resid 146 through 186 removed outlier: 4.022A pdb=" N LYS M 186 " --> pdb=" O THR M 182 " (cutoff:3.500A) Processing helix chain 'M' and resid 189 through 200 removed outlier: 3.682A pdb=" N VAL M 193 " --> pdb=" O PRO M 189 " (cutoff:3.500A) Processing helix chain 'M' and resid 201 through 203 No H-bonds generated for 'chain 'M' and resid 201 through 203' Processing helix chain 'M' and resid 208 through 226 Processing helix chain 'M' and resid 228 through 233 Processing helix chain 'M' and resid 235 through 250 removed outlier: 3.992A pdb=" N ALA M 250 " --> pdb=" O LEU M 246 " (cutoff:3.500A) Processing helix chain 'M' and resid 276 through 287 Processing helix chain 'M' and resid 308 through 317 Processing helix chain 'M' and resid 324 through 335 Processing helix chain 'M' and resid 342 through 347 Processing helix chain 'M' and resid 373 through 375 No H-bonds generated for 'chain 'M' and resid 373 through 375' Processing helix chain 'M' and resid 402 through 406 removed outlier: 3.615A pdb=" N ARG M 405 " --> pdb=" O PRO M 402 " (cutoff:3.500A) Processing helix chain 'M' and resid 419 through 424 Processing helix chain 'M' and resid 445 through 450 Processing helix chain 'M' and resid 451 through 456 removed outlier: 4.127A pdb=" N HIS M 455 " --> pdb=" O HIS M 451 " (cutoff:3.500A) Processing helix chain 'M' and resid 457 through 468 Processing helix chain 'M' and resid 472 through 480 removed outlier: 3.690A pdb=" N ARG M 477 " --> pdb=" O PRO M 473 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N LEU M 478 " --> pdb=" O ALA M 474 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N GLU M 480 " --> pdb=" O GLN M 476 " (cutoff:3.500A) Processing helix chain 'M' and resid 494 through 501 removed outlier: 4.098A pdb=" N VAL M 501 " --> pdb=" O HIS M 497 " (cutoff:3.500A) Processing helix chain 'M' and resid 508 through 514 Processing helix chain 'M' and resid 517 through 523 removed outlier: 3.529A pdb=" N PHE M 521 " --> pdb=" O VAL M 518 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N TYR M 522 " --> pdb=" O THR M 519 " (cutoff:3.500A) Processing helix chain 'M' and resid 526 through 532 removed outlier: 3.566A pdb=" N LEU M 529 " --> pdb=" O ASN M 526 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N TYR M 530 " --> pdb=" O ILE M 527 " (cutoff:3.500A) Processing helix chain 'M' and resid 557 through 561 Processing helix chain 'M' and resid 567 through 582 removed outlier: 3.570A pdb=" N HIS M 571 " --> pdb=" O PRO M 567 " (cutoff:3.500A) Processing helix chain 'M' and resid 590 through 603 removed outlier: 3.505A pdb=" N SER M 603 " --> pdb=" O THR M 599 " (cutoff:3.500A) Processing helix chain 'M' and resid 608 through 618 removed outlier: 3.765A pdb=" N LEU M 612 " --> pdb=" O GLU M 608 " (cutoff:3.500A) Processing helix chain 'M' and resid 620 through 627 removed outlier: 3.956A pdb=" N LEU M 626 " --> pdb=" O ASP M 622 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ILE M 627 " --> pdb=" O ALA M 623 " (cutoff:3.500A) Processing helix chain 'M' and resid 627 through 642 Processing helix chain 'M' and resid 650 through 660 removed outlier: 3.546A pdb=" N VAL M 654 " --> pdb=" O SER M 650 " (cutoff:3.500A) Processing helix chain 'M' and resid 661 through 664 Processing helix chain 'M' and resid 667 through 689 removed outlier: 3.692A pdb=" N LEU M 671 " --> pdb=" O PRO M 667 " (cutoff:3.500A) Processing helix chain 'M' and resid 702 through 708 removed outlier: 3.988A pdb=" N TYR M 706 " --> pdb=" O PRO M 702 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL M 707 " --> pdb=" O LEU M 703 " (cutoff:3.500A) Processing helix chain 'M' and resid 753 through 759 Processing helix chain 'M' and resid 774 through 787 Processing helix chain 'M' and resid 787 through 794 removed outlier: 3.623A pdb=" N ALA M 791 " --> pdb=" O CYS M 787 " (cutoff:3.500A) Processing helix chain 'M' and resid 803 through 813 removed outlier: 3.530A pdb=" N TYR M 813 " --> pdb=" O VAL M 809 " (cutoff:3.500A) Processing helix chain 'M' and resid 814 through 819 Processing helix chain 'M' and resid 846 through 854 removed outlier: 3.835A pdb=" N GLY M 854 " --> pdb=" O ARG M 850 " (cutoff:3.500A) Processing helix chain 'M' and resid 854 through 862 Processing helix chain 'M' and resid 871 through 881 removed outlier: 3.501A pdb=" N ALA M 875 " --> pdb=" O PRO M 871 " (cutoff:3.500A) Processing helix chain 'M' and resid 882 through 886 removed outlier: 3.509A pdb=" N VAL M 886 " --> pdb=" O VAL M 883 " (cutoff:3.500A) Processing helix chain 'M' and resid 900 through 904 removed outlier: 3.584A pdb=" N ARG M 904 " --> pdb=" O HIS M 901 " (cutoff:3.500A) Processing helix chain 'M' and resid 928 through 932 removed outlier: 3.676A pdb=" N ILE M 931 " --> pdb=" O LYS M 928 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N GLU M 932 " --> pdb=" O THR M 929 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 928 through 932' Processing helix chain 'M' and resid 945 through 953 removed outlier: 3.966A pdb=" N CYS M 949 " --> pdb=" O ASN M 945 " (cutoff:3.500A) Processing helix chain 'M' and resid 953 through 963 Processing helix chain 'M' and resid 964 through 967 Processing helix chain 'M' and resid 989 through 997 removed outlier: 3.848A pdb=" N THR M 997 " --> pdb=" O ARG M 993 " (cutoff:3.500A) Processing helix chain 'M' and resid 1001 through 1012 removed outlier: 3.745A pdb=" N VAL M1005 " --> pdb=" O VAL M1001 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU M1012 " --> pdb=" O LEU M1008 " (cutoff:3.500A) Processing helix chain 'M' and resid 1016 through 1026 removed outlier: 3.792A pdb=" N ALA M1026 " --> pdb=" O LEU M1022 " (cutoff:3.500A) Processing helix chain 'M' and resid 1112 through 1117 removed outlier: 3.790A pdb=" N VAL M1116 " --> pdb=" O ASP M1112 " (cutoff:3.500A) Processing helix chain 'M' and resid 1124 through 1136 Processing helix chain 'M' and resid 1143 through 1154 Processing helix chain 'M' and resid 1182 through 1188 removed outlier: 4.091A pdb=" N ILE M1188 " --> pdb=" O TYR M1185 " (cutoff:3.500A) Processing helix chain 'M' and resid 1206 through 1216 Processing helix chain 'M' and resid 1230 through 1235 removed outlier: 3.517A pdb=" N GLN M1235 " --> pdb=" O PRO M1231 " (cutoff:3.500A) Processing helix chain 'M' and resid 1238 through 1245 removed outlier: 3.644A pdb=" N TYR M1244 " --> pdb=" O SER M1240 " (cutoff:3.500A) Processing helix chain 'M' and resid 1245 through 1250 Processing helix chain 'M' and resid 1262 through 1267 Processing helix chain 'M' and resid 1267 through 1275 removed outlier: 3.810A pdb=" N ASN M1275 " --> pdb=" O ILE M1271 " (cutoff:3.500A) Processing helix chain 'M' and resid 1277 through 1288 Processing helix chain 'M' and resid 1313 through 1319 removed outlier: 3.654A pdb=" N LEU M1317 " --> pdb=" O ASN M1313 " (cutoff:3.500A) Processing helix chain 'M' and resid 1329 through 1338 removed outlier: 3.665A pdb=" N MET M1333 " --> pdb=" O THR M1329 " (cutoff:3.500A) Processing helix chain 'M' and resid 1342 through 1346 removed outlier: 3.594A pdb=" N THR M1346 " --> pdb=" O ALA M1343 " (cutoff:3.500A) Processing helix chain 'M' and resid 1361 through 1369 removed outlier: 3.604A pdb=" N LEU M1367 " --> pdb=" O GLN M1363 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ASN M1369 " --> pdb=" O SER M1365 " (cutoff:3.500A) Processing helix chain 'N' and resid 14 through 25 removed outlier: 3.705A pdb=" N HIS N 18 " --> pdb=" O ARG N 14 " (cutoff:3.500A) Processing helix chain 'N' and resid 37 through 50 removed outlier: 4.238A pdb=" N SER N 45 " --> pdb=" O ALA N 41 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N LYS N 46 " --> pdb=" O THR N 42 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ARG N 49 " --> pdb=" O SER N 45 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N MET N 50 " --> pdb=" O LYS N 46 " (cutoff:3.500A) Processing helix chain 'N' and resid 56 through 73 removed outlier: 3.753A pdb=" N PHE N 60 " --> pdb=" O ASP N 56 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR N 73 " --> pdb=" O ALA N 69 " (cutoff:3.500A) Processing helix chain 'O' and resid 14 through 25 Processing helix chain 'O' and resid 37 through 48 removed outlier: 4.262A pdb=" N SER O 45 " --> pdb=" O ALA O 41 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N LYS O 46 " --> pdb=" O THR O 42 " (cutoff:3.500A) Processing helix chain 'O' and resid 56 through 72 removed outlier: 3.928A pdb=" N PHE O 60 " --> pdb=" O ASP O 56 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG O 72 " --> pdb=" O VAL O 68 " (cutoff:3.500A) Processing helix chain 'P' and resid 14 through 25 removed outlier: 3.663A pdb=" N VAL P 21 " --> pdb=" O LYS P 17 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N VAL P 22 " --> pdb=" O HIS P 18 " (cutoff:3.500A) Processing helix chain 'P' and resid 37 through 43 removed outlier: 3.762A pdb=" N ALA P 41 " --> pdb=" O HIS P 37 " (cutoff:3.500A) Processing helix chain 'P' and resid 56 through 72 removed outlier: 4.261A pdb=" N PHE P 60 " --> pdb=" O ASP P 56 " (cutoff:3.500A) Processing helix chain 'Q' and resid 14 through 24 Processing helix chain 'Q' and resid 33 through 36 Processing helix chain 'Q' and resid 37 through 48 removed outlier: 3.515A pdb=" N ALA Q 41 " --> pdb=" O HIS Q 37 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N LYS Q 46 " --> pdb=" O THR Q 42 " (cutoff:3.500A) Processing helix chain 'Q' and resid 56 through 73 removed outlier: 3.890A pdb=" N PHE Q 60 " --> pdb=" O ASP Q 56 " (cutoff:3.500A) Processing helix chain 'R' and resid 14 through 25 removed outlier: 3.869A pdb=" N HIS R 18 " --> pdb=" O ARG R 14 " (cutoff:3.500A) Processing helix chain 'R' and resid 37 through 50 removed outlier: 3.705A pdb=" N ALA R 41 " --> pdb=" O HIS R 37 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N SER R 45 " --> pdb=" O ALA R 41 " (cutoff:3.500A) removed outlier: 5.296A pdb=" N LYS R 46 " --> pdb=" O THR R 42 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N TYR R 47 " --> pdb=" O MET R 43 " (cutoff:3.500A) Processing helix chain 'R' and resid 56 through 73 removed outlier: 3.756A pdb=" N PHE R 60 " --> pdb=" O ASP R 56 " (cutoff:3.500A) Processing helix chain 'S' and resid 14 through 25 Processing helix chain 'S' and resid 37 through 50 removed outlier: 4.646A pdb=" N SER S 45 " --> pdb=" O ALA S 41 " (cutoff:3.500A) removed outlier: 4.980A pdb=" N LYS S 46 " --> pdb=" O THR S 42 " (cutoff:3.500A) Processing helix chain 'S' and resid 56 through 72 removed outlier: 3.769A pdb=" N PHE S 60 " --> pdb=" O ASP S 56 " (cutoff:3.500A) Processing helix chain 'T' and resid 55 through 57 No H-bonds generated for 'chain 'T' and resid 55 through 57' Processing helix chain 'T' and resid 84 through 88 Processing helix chain 'T' and resid 95 through 106 Processing helix chain 'T' and resid 108 through 121 removed outlier: 3.705A pdb=" N GLY T 121 " --> pdb=" O TRP T 117 " (cutoff:3.500A) Processing helix chain 'T' and resid 211 through 223 Processing helix chain 'T' and resid 223 through 237 Processing helix chain 'U' and resid 17 through 27 Processing helix chain 'U' and resid 57 through 68 removed outlier: 3.548A pdb=" N MET U 68 " --> pdb=" O LEU U 64 " (cutoff:3.500A) Processing helix chain 'U' and resid 140 through 158 removed outlier: 3.800A pdb=" N LEU U 158 " --> pdb=" O GLY U 154 " (cutoff:3.500A) Processing helix chain 'U' and resid 161 through 173 removed outlier: 4.119A pdb=" N ALA U 167 " --> pdb=" O GLU U 163 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ALA U 168 " --> pdb=" O GLU U 164 " (cutoff:3.500A) Processing helix chain 'U' and resid 190 through 211 Processing helix chain 'U' and resid 212 through 226 removed outlier: 5.052A pdb=" N VAL U 219 " --> pdb=" O THR U 215 " (cutoff:3.500A) removed outlier: 5.369A pdb=" N ARG U 220 " --> pdb=" O MET U 216 " (cutoff:3.500A) Processing helix chain 'U' and resid 228 through 239 Processing helix chain 'U' and resid 260 through 281 removed outlier: 3.739A pdb=" N LEU U 281 " --> pdb=" O GLN U 277 " (cutoff:3.500A) Processing helix chain 'V' and resid 17 through 26 removed outlier: 4.076A pdb=" N LYS V 26 " --> pdb=" O GLY V 22 " (cutoff:3.500A) Processing helix chain 'V' and resid 58 through 68 removed outlier: 3.936A pdb=" N ASN V 67 " --> pdb=" O GLY V 63 " (cutoff:3.500A) Processing helix chain 'V' and resid 140 through 156 Processing helix chain 'V' and resid 157 through 160 removed outlier: 4.074A pdb=" N ARG V 160 " --> pdb=" O SER V 157 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 157 through 160' Processing helix chain 'V' and resid 162 through 173 Processing helix chain 'V' and resid 194 through 224 removed outlier: 4.541A pdb=" N MET V 216 " --> pdb=" O SER V 212 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N THR V 217 " --> pdb=" O GLU V 213 " (cutoff:3.500A) Processing helix chain 'V' and resid 228 through 246 Processing helix chain 'V' and resid 260 through 278 removed outlier: 3.805A pdb=" N LEU V 278 " --> pdb=" O MET V 274 " (cutoff:3.500A) Processing helix chain 'V' and resid 278 through 283 removed outlier: 4.099A pdb=" N ARG V 283 " --> pdb=" O ASP V 279 " (cutoff:3.500A) Processing helix chain 'W' and resid 2 through 8 Processing helix chain 'W' and resid 18 through 28 Processing helix chain 'W' and resid 55 through 58 removed outlier: 4.170A pdb=" N GLU W 58 " --> pdb=" O GLY W 55 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 55 through 58' Processing helix chain 'W' and resid 84 through 88 Processing helix chain 'W' and resid 95 through 106 Processing helix chain 'W' and resid 108 through 120 removed outlier: 3.729A pdb=" N ARG W 112 " --> pdb=" O ALA W 108 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ALA W 113 " --> pdb=" O SER W 109 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ASP W 119 " --> pdb=" O LEU W 115 " (cutoff:3.500A) Processing helix chain 'W' and resid 124 through 128 removed outlier: 3.738A pdb=" N ARG W 128 " --> pdb=" O LEU W 124 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 124 through 128' Processing helix chain 'W' and resid 211 through 223 Processing helix chain 'W' and resid 223 through 237 Processing helix chain 'W' and resid 257 through 259 No H-bonds generated for 'chain 'W' and resid 257 through 259' Processing helix chain 'X' and resid 17 through 27 removed outlier: 3.520A pdb=" N VAL X 21 " --> pdb=" O SER X 17 " (cutoff:3.500A) Processing helix chain 'X' and resid 44 through 46 No H-bonds generated for 'chain 'X' and resid 44 through 46' Processing helix chain 'X' and resid 48 through 52 Processing helix chain 'X' and resid 57 through 68 removed outlier: 3.609A pdb=" N ASN X 67 " --> pdb=" O GLY X 63 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N MET X 68 " --> pdb=" O LEU X 64 " (cutoff:3.500A) Processing helix chain 'X' and resid 140 through 158 removed outlier: 3.844A pdb=" N LEU X 158 " --> pdb=" O GLY X 154 " (cutoff:3.500A) Processing helix chain 'X' and resid 161 through 173 Processing helix chain 'X' and resid 190 through 211 removed outlier: 3.600A pdb=" N ASP X 196 " --> pdb=" O HIS X 192 " (cutoff:3.500A) Processing helix chain 'X' and resid 212 through 223 removed outlier: 4.559A pdb=" N VAL X 219 " --> pdb=" O THR X 215 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N ARG X 220 " --> pdb=" O MET X 216 " (cutoff:3.500A) Processing helix chain 'X' and resid 228 through 238 Processing helix chain 'X' and resid 260 through 280 Processing helix chain 'Y' and resid 17 through 25 Processing helix chain 'Y' and resid 26 through 28 No H-bonds generated for 'chain 'Y' and resid 26 through 28' Processing helix chain 'Y' and resid 44 through 46 No H-bonds generated for 'chain 'Y' and resid 44 through 46' Processing helix chain 'Y' and resid 57 through 68 Processing helix chain 'Y' and resid 140 through 157 Processing helix chain 'Y' and resid 158 through 160 No H-bonds generated for 'chain 'Y' and resid 158 through 160' Processing helix chain 'Y' and resid 162 through 174 removed outlier: 3.511A pdb=" N THR Y 174 " --> pdb=" O GLN Y 170 " (cutoff:3.500A) Processing helix chain 'Y' and resid 194 through 223 removed outlier: 3.650A pdb=" N ALA Y 211 " --> pdb=" O VAL Y 207 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N SER Y 212 " --> pdb=" O ALA Y 208 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N GLU Y 213 " --> pdb=" O ASN Y 209 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N MET Y 216 " --> pdb=" O SER Y 212 " (cutoff:3.500A) removed outlier: 5.821A pdb=" N THR Y 217 " --> pdb=" O GLU Y 213 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N TYR Y 218 " --> pdb=" O LEU Y 214 " (cutoff:3.500A) Processing helix chain 'Y' and resid 229 through 245 removed outlier: 4.039A pdb=" N LYS Y 233 " --> pdb=" O MET Y 229 " (cutoff:3.500A) Processing helix chain 'Y' and resid 260 through 283 removed outlier: 4.152A pdb=" N ASP Y 280 " --> pdb=" O ARG Y 276 " (cutoff:3.500A) removed outlier: 5.244A pdb=" N LEU Y 281 " --> pdb=" O GLN Y 277 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N ARG Y 283 " --> pdb=" O ASP Y 279 " (cutoff:3.500A) Processing helix chain 'Z' and resid 9 through 22 Processing helix chain 'Z' and resid 30 through 33 Processing helix chain 'Z' and resid 34 through 40 removed outlier: 3.601A pdb=" N LEU Z 38 " --> pdb=" O HIS Z 34 " (cutoff:3.500A) Processing helix chain 'Z' and resid 47 through 70 removed outlier: 3.849A pdb=" N ASN Z 70 " --> pdb=" O LEU Z 66 " (cutoff:3.500A) Processing helix chain 'Z' and resid 73 through 94 Processing helix chain 'Z' and resid 98 through 110 removed outlier: 3.794A pdb=" N ALA Z 102 " --> pdb=" O ASP Z 98 " (cutoff:3.500A) Processing helix chain 'Z' and resid 117 through 141 removed outlier: 3.532A pdb=" N ASP Z 121 " --> pdb=" O ASP Z 117 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N ALA Z 122 " --> pdb=" O VAL Z 118 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N GLU Z 123 " --> pdb=" O ARG Z 119 " (cutoff:3.500A) Processing helix chain 'Z' and resid 160 through 177 Processing helix chain 'Z' and resid 194 through 240 Processing helix chain 'Z' and resid 244 through 255 Processing helix chain 'Z' and resid 260 through 274 removed outlier: 3.667A pdb=" N ASP Z 274 " --> pdb=" O LEU Z 270 " (cutoff:3.500A) Processing helix chain 'Z' and resid 274 through 279 removed outlier: 4.194A pdb=" N TYR Z 278 " --> pdb=" O ASP Z 274 " (cutoff:3.500A) Processing helix chain 'Z' and resid 280 through 282 No H-bonds generated for 'chain 'Z' and resid 280 through 282' Processing sheet with id=AA1, first strand: chain 'A' and resid 1594 through 1598 removed outlier: 3.954A pdb=" N GLU A1586 " --> pdb=" O GLN A1912 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N GLN A1912 " --> pdb=" O GLU A1586 " (cutoff:3.500A) removed outlier: 7.999A pdb=" N VAL A1588 " --> pdb=" O VAL A1910 " (cutoff:3.500A) removed outlier: 7.729A pdb=" N VAL A1910 " --> pdb=" O VAL A1588 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLU A1897 " --> pdb=" O MET A1913 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 1641 through 1642 Processing sheet with id=AA3, first strand: chain 'A' and resid 1738 through 1741 Processing sheet with id=AA4, first strand: chain 'A' and resid 1803 through 1806 removed outlier: 7.127A pdb=" N ARG A1972 " --> pdb=" O ASP A1966 " (cutoff:3.500A) removed outlier: 5.103A pdb=" N ASP A1966 " --> pdb=" O ARG A1972 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N LEU A1974 " --> pdb=" O VAL A1964 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N VAL A1962 " --> pdb=" O ALA A1976 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N HIS A1978 " --> pdb=" O LEU A1960 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N LEU A1960 " --> pdb=" O HIS A1978 " (cutoff:3.500A) removed outlier: 6.100A pdb=" N CYS A1959 " --> pdb=" O VAL A2040 " (cutoff:3.500A) removed outlier: 7.459A pdb=" N TYR A2042 " --> pdb=" O CYS A1959 " (cutoff:3.500A) removed outlier: 6.096A pdb=" N GLY A1961 " --> pdb=" O TYR A2042 " (cutoff:3.500A) removed outlier: 5.939A pdb=" N ASN A2043 " --> pdb=" O VAL A2049 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N VAL A2049 " --> pdb=" O ASN A2043 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 2105 through 2106 Processing sheet with id=AA6, first strand: chain 'A' and resid 2168 through 2170 Processing sheet with id=AA7, first strand: chain 'B' and resid 272 through 273 removed outlier: 3.813A pdb=" N ILE B 311 " --> pdb=" O SER B 273 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 1596 through 1597 removed outlier: 3.662A pdb=" N VAL C1597 " --> pdb=" O LEU C1585 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N GLN C1912 " --> pdb=" O GLU C1586 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 1642 through 1643 Processing sheet with id=AB1, first strand: chain 'C' and resid 1737 through 1739 Processing sheet with id=AB2, first strand: chain 'C' and resid 1805 through 1806 removed outlier: 3.626A pdb=" N LEU C1974 " --> pdb=" O ALA C1965 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N ALA C1965 " --> pdb=" O LEU C1974 " (cutoff:3.500A) removed outlier: 7.073A pdb=" N ALA C1976 " --> pdb=" O HIS C1963 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N HIS C1963 " --> pdb=" O ALA C1976 " (cutoff:3.500A) removed outlier: 6.955A pdb=" N HIS C1978 " --> pdb=" O GLY C1961 " (cutoff:3.500A) removed outlier: 7.440A pdb=" N GLY C1961 " --> pdb=" O HIS C1978 " (cutoff:3.500A) removed outlier: 7.485A pdb=" N GLU C1980 " --> pdb=" O CYS C1959 " (cutoff:3.500A) removed outlier: 7.157A pdb=" N CYS C1959 " --> pdb=" O GLU C1980 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N CYS C1959 " --> pdb=" O VAL C2040 " (cutoff:3.500A) removed outlier: 7.476A pdb=" N TYR C2042 " --> pdb=" O CYS C1959 " (cutoff:3.500A) removed outlier: 6.104A pdb=" N GLY C1961 " --> pdb=" O TYR C2042 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 2105 through 2106 Processing sheet with id=AB4, first strand: chain 'C' and resid 2168 through 2170 Processing sheet with id=AB5, first strand: chain 'E' and resid 14 through 15 Processing sheet with id=AB6, first strand: chain 'E' and resid 23 through 24 Processing sheet with id=AB7, first strand: chain 'E' and resid 183 through 184 Processing sheet with id=AB8, first strand: chain 'E' and resid 216 through 217 Processing sheet with id=AB9, first strand: chain 'F' and resid 182 through 184 Processing sheet with id=AC1, first strand: chain 'G' and resid 94 through 97 removed outlier: 8.056A pdb=" N TYR G 331 " --> pdb=" O PRO G 22 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N HIS G 24 " --> pdb=" O LEU G 329 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N TRP G 330 " --> pdb=" O ARG G 313 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N ARG G 313 " --> pdb=" O TRP G 330 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'G' and resid 90 through 91 removed outlier: 3.772A pdb=" N THR G 146 " --> pdb=" O VAL G 48 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N TRP G 161 " --> pdb=" O LEU G 149 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 101 through 102 Processing sheet with id=AC4, first strand: chain 'G' and resid 140 through 142 Processing sheet with id=AC5, first strand: chain 'G' and resid 502 through 505 removed outlier: 3.535A pdb=" N GLN G 484 " --> pdb=" O ARG G 479 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N GLY G 488 " --> pdb=" O ALA G 475 " (cutoff:3.500A) removed outlier: 6.358A pdb=" N ALA G 475 " --> pdb=" O GLY G 488 " (cutoff:3.500A) removed outlier: 4.916A pdb=" N GLU G 490 " --> pdb=" O TRP G 473 " (cutoff:3.500A) removed outlier: 7.101A pdb=" N TRP G 473 " --> pdb=" O GLU G 490 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N ARG G 492 " --> pdb=" O GLN G 471 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N GLN G 471 " --> pdb=" O ARG G 492 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N TYR G 474 " --> pdb=" O VAL G 525 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N PHE G 539 " --> pdb=" O LEU G 535 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'H' and resid 12 through 13 removed outlier: 6.863A pdb=" N LYS H 12 " --> pdb=" O LEU K 339 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC6 Processing sheet with id=AC7, first strand: chain 'H' and resid 33 through 36 removed outlier: 6.010A pdb=" N ALA H 34 " --> pdb=" O THR K 117 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N THR K 117 " --> pdb=" O ALA H 34 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'H' and resid 51 through 58 removed outlier: 7.299A pdb=" N LYS I 90 " --> pdb=" O GLU H 51 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N ILE H 53 " --> pdb=" O LYS I 90 " (cutoff:3.500A) removed outlier: 7.979A pdb=" N LEU I 92 " --> pdb=" O ILE H 53 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY H 55 " --> pdb=" O LEU I 92 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N HIS I 94 " --> pdb=" O GLY H 55 " (cutoff:3.500A) removed outlier: 6.251A pdb=" N PHE H 57 " --> pdb=" O HIS I 94 " (cutoff:3.500A) removed outlier: 8.093A pdb=" N GLN I 96 " --> pdb=" O PHE H 57 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL I 95 " --> pdb=" O ILE I 114 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'I' and resid 112 through 118 current: chain 'L' and resid 12 through 14 Processing sheet with id=AC9, first strand: chain 'H' and resid 75 through 78 WARNING: can't find start of bonding for strands! previous: chain 'H' and resid 75 through 78 current: chain 'H' and resid 115 through 132 WARNING: can't find start of bonding for strands! previous: chain 'H' and resid 115 through 132 current: chain 'H' and resid 1072 through 1085 No H-bonds generated for sheet with id=AC9 Processing sheet with id=AD1, first strand: chain 'H' and resid 272 through 275 WARNING: can't find start of bonding for strands! previous: chain 'H' and resid 272 through 275 current: chain 'H' and resid 352 through 362 removed outlier: 13.367A pdb=" N SER H 356 " --> pdb=" O ASN H 371 " (cutoff:3.500A) removed outlier: 9.945A pdb=" N ASN H 371 " --> pdb=" O SER H 356 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N ASP H 358 " --> pdb=" O MET H 369 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'H' and resid 365 through 371 current: chain 'H' and resid 1033 through 1050 removed outlier: 7.627A pdb=" N THR H1041 " --> pdb=" O ARG H1101 " (cutoff:3.500A) removed outlier: 7.472A pdb=" N ARG H1101 " --> pdb=" O THR H1041 " (cutoff:3.500A) removed outlier: 7.322A pdb=" N GLU H1043 " --> pdb=" O VAL H1099 " (cutoff:3.500A) removed outlier: 5.030A pdb=" N VAL H1099 " --> pdb=" O GLU H1043 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N ASP H1045 " --> pdb=" O ALA H1097 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ALA H1097 " --> pdb=" O ASP H1045 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'H' and resid 415 through 416 Processing sheet with id=AD3, first strand: chain 'H' and resid 428 through 431 Processing sheet with id=AD4, first strand: chain 'H' and resid 537 through 544 Processing sheet with id=AD5, first strand: chain 'H' and resid 719 through 720 removed outlier: 3.955A pdb=" N LYS H 891 " --> pdb=" O TYR H 918 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'H' and resid 921 through 923 Processing sheet with id=AD7, first strand: chain 'H' and resid 1326 through 1327 removed outlier: 3.589A pdb=" N SER H1326 " --> pdb=" O VAL H1356 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'J' and resid 113 through 116 removed outlier: 7.860A pdb=" N PHE I 50 " --> pdb=" O THR J 87 " (cutoff:3.500A) removed outlier: 6.881A pdb=" N GLY J 89 " --> pdb=" O PHE I 50 " (cutoff:3.500A) removed outlier: 6.953A pdb=" N ALA I 52 " --> pdb=" O GLY J 89 " (cutoff:3.500A) removed outlier: 6.065A pdb=" N MET J 91 " --> pdb=" O ALA I 52 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N PHE I 54 " --> pdb=" O MET J 91 " (cutoff:3.500A) removed outlier: 7.954A pdb=" N PHE J 93 " --> pdb=" O PHE I 54 " (cutoff:3.500A) removed outlier: 8.858A pdb=" N THR I 56 " --> pdb=" O PHE J 93 " (cutoff:3.500A) removed outlier: 9.782A pdb=" N VAL J 95 " --> pdb=" O THR I 56 " (cutoff:3.500A) removed outlier: 8.931A pdb=" N CYS I 58 " --> pdb=" O VAL J 95 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'I' and resid 120 through 122 removed outlier: 6.242A pdb=" N HIS I 76 " --> pdb=" O VAL I1057 " (cutoff:3.500A) removed outlier: 7.589A pdb=" N ILE I1059 " --> pdb=" O HIS I 76 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N ILE I 78 " --> pdb=" O ILE I1059 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'J' and resid 102 through 103 removed outlier: 3.910A pdb=" N ILE I 125 " --> pdb=" O GLN I1079 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N VAL I1064 " --> pdb=" O TYR W 39 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'I' and resid 271 through 275 WARNING: can't find start of bonding for strands! previous: chain 'I' and resid 271 through 275 current: chain 'I' and resid 352 through 361 removed outlier: 13.194A pdb=" N SER I 356 " --> pdb=" O ASN I 371 " (cutoff:3.500A) removed outlier: 9.932A pdb=" N ASN I 371 " --> pdb=" O SER I 356 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N ASP I 358 " --> pdb=" O MET I 369 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'I' and resid 366 through 371 current: chain 'I' and resid 1035 through 1051 removed outlier: 7.343A pdb=" N THR I1041 " --> pdb=" O VAL I1102 " (cutoff:3.500A) removed outlier: 5.437A pdb=" N VAL I1102 " --> pdb=" O THR I1041 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N GLU I1043 " --> pdb=" O ASN I1100 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N LEU I1047 " --> pdb=" O VAL I1096 " (cutoff:3.500A) removed outlier: 5.574A pdb=" N VAL I1096 " --> pdb=" O LEU I1047 " (cutoff:3.500A) removed outlier: 7.114A pdb=" N TYR I1049 " --> pdb=" O THR I1094 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N THR I1094 " --> pdb=" O TYR I1049 " (cutoff:3.500A) removed outlier: 7.925A pdb=" N GLY I1051 " --> pdb=" O SER I1092 " (cutoff:3.500A) removed outlier: 7.693A pdb=" N SER I1092 " --> pdb=" O GLY I1051 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'I' and resid 427 through 431 Processing sheet with id=AE4, first strand: chain 'I' and resid 537 through 544 Processing sheet with id=AE5, first strand: chain 'I' and resid 719 through 720 removed outlier: 3.794A pdb=" N GLU I 894 " --> pdb=" O VAL I 733 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'I' and resid 745 through 746 removed outlier: 6.778A pdb=" N GLU I 745 " --> pdb=" O VAL I 768 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE6 Processing sheet with id=AE7, first strand: chain 'I' and resid 921 through 923 Processing sheet with id=AE8, first strand: chain 'I' and resid 1326 through 1327 Processing sheet with id=AE9, first strand: chain 'J' and resid 120 through 122 removed outlier: 6.422A pdb=" N ILE J 78 " --> pdb=" O ILE J1059 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'J' and resid 125 through 132 removed outlier: 3.567A pdb=" N THR J1074 " --> pdb=" O GLU J1067 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'J' and resid 271 through 275 WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 271 through 275 current: chain 'J' and resid 352 through 362 removed outlier: 13.595A pdb=" N SER J 356 " --> pdb=" O ASN J 371 " (cutoff:3.500A) removed outlier: 10.120A pdb=" N ASN J 371 " --> pdb=" O SER J 356 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N ASP J 358 " --> pdb=" O MET J 369 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 365 through 371 current: chain 'J' and resid 1035 through 1051 removed outlier: 7.599A pdb=" N THR J1041 " --> pdb=" O ARG J1101 " (cutoff:3.500A) removed outlier: 7.409A pdb=" N ARG J1101 " --> pdb=" O THR J1041 " (cutoff:3.500A) removed outlier: 7.705A pdb=" N GLU J1043 " --> pdb=" O VAL J1099 " (cutoff:3.500A) removed outlier: 5.090A pdb=" N VAL J1099 " --> pdb=" O GLU J1043 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N ASP J1045 " --> pdb=" O ALA J1097 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'J' and resid 427 through 431 Processing sheet with id=AF4, first strand: chain 'J' and resid 537 through 544 Processing sheet with id=AF5, first strand: chain 'J' and resid 719 through 720 removed outlier: 3.510A pdb=" N GLU J 894 " --> pdb=" O VAL J 733 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'J' and resid 745 through 746 removed outlier: 6.612A pdb=" N GLU J 745 " --> pdb=" O VAL J 768 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF6 Processing sheet with id=AF7, first strand: chain 'J' and resid 921 through 923 removed outlier: 3.689A pdb=" N CYS J 921 " --> pdb=" O LEU J 800 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU J 800 " --> pdb=" O CYS J 921 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'J' and resid 1326 through 1327 removed outlier: 3.767A pdb=" N SER J1326 " --> pdb=" O VAL J1356 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N VAL J1356 " --> pdb=" O SER J1326 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF8 Processing sheet with id=AF9, first strand: chain 'K' and resid 121 through 122 Processing sheet with id=AG1, first strand: chain 'K' and resid 125 through 132 Processing sheet with id=AG2, first strand: chain 'K' and resid 271 through 275 WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 271 through 275 current: chain 'K' and resid 353 through 362 removed outlier: 13.545A pdb=" N SER K 356 " --> pdb=" O ASN K 371 " (cutoff:3.500A) removed outlier: 10.470A pdb=" N ASN K 371 " --> pdb=" O SER K 356 " (cutoff:3.500A) removed outlier: 4.973A pdb=" N ASP K 358 " --> pdb=" O MET K 369 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 365 through 371 current: chain 'K' and resid 1033 through 1051 removed outlier: 7.618A pdb=" N GLU K1043 " --> pdb=" O VAL K1099 " (cutoff:3.500A) removed outlier: 5.054A pdb=" N VAL K1099 " --> pdb=" O GLU K1043 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N ASP K1045 " --> pdb=" O ALA K1097 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA K1097 " --> pdb=" O ASP K1045 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU K1047 " --> pdb=" O CYS K1095 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'K' and resid 407 through 408 Processing sheet with id=AG4, first strand: chain 'K' and resid 427 through 431 Processing sheet with id=AG5, first strand: chain 'K' and resid 537 through 544 Processing sheet with id=AG6, first strand: chain 'K' and resid 697 through 698 Processing sheet with id=AG7, first strand: chain 'K' and resid 719 through 720 Processing sheet with id=AG8, first strand: chain 'K' and resid 744 through 747 Processing sheet with id=AG9, first strand: chain 'K' and resid 921 through 923 removed outlier: 3.511A pdb=" N CYS K 921 " --> pdb=" O LEU K 800 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU K 800 " --> pdb=" O CYS K 921 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'K' and resid 1326 through 1327 Processing sheet with id=AH2, first strand: chain 'L' and resid 303 through 304 Processing sheet with id=AH3, first strand: chain 'L' and resid 113 through 119 removed outlier: 7.276A pdb=" N ALA M 52 " --> pdb=" O THR L 87 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N GLY L 89 " --> pdb=" O ALA M 52 " (cutoff:3.500A) removed outlier: 6.978A pdb=" N PHE M 54 " --> pdb=" O GLY L 89 " (cutoff:3.500A) removed outlier: 7.580A pdb=" N MET L 91 " --> pdb=" O PHE M 54 " (cutoff:3.500A) removed outlier: 7.302A pdb=" N THR M 56 " --> pdb=" O MET L 91 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N PHE L 93 " --> pdb=" O THR M 56 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N CYS M 58 " --> pdb=" O PHE L 93 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N VAL L 95 " --> pdb=" O CYS M 58 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N ILE L 321 " --> pdb=" O ILE M 53 " (cutoff:3.500A) removed outlier: 7.542A pdb=" N GLY M 55 " --> pdb=" O ILE L 321 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'L' and resid 102 through 103 removed outlier: 3.562A pdb=" N ILE M 125 " --> pdb=" O GLN M1079 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'L' and resid 125 through 132 Processing sheet with id=AH6, first strand: chain 'L' and resid 262 through 263 WARNING: can't find start of bonding for strands! previous: chain 'L' and resid 262 through 263 current: chain 'L' and resid 352 through 360 removed outlier: 13.407A pdb=" N SER L 356 " --> pdb=" O ASN L 371 " (cutoff:3.500A) removed outlier: 9.980A pdb=" N ASN L 371 " --> pdb=" O SER L 356 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N ASP L 358 " --> pdb=" O MET L 369 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL L 367 " --> pdb=" O ILE L 360 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'L' and resid 367 through 371 current: chain 'L' and resid 1035 through 1051 removed outlier: 7.559A pdb=" N THR L1041 " --> pdb=" O ARG L1101 " (cutoff:3.500A) removed outlier: 7.575A pdb=" N ARG L1101 " --> pdb=" O THR L1041 " (cutoff:3.500A) removed outlier: 7.409A pdb=" N GLU L1043 " --> pdb=" O VAL L1099 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N VAL L1099 " --> pdb=" O GLU L1043 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N ASP L1045 " --> pdb=" O ALA L1097 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'L' and resid 407 through 408 Processing sheet with id=AH8, first strand: chain 'L' and resid 427 through 431 Processing sheet with id=AH9, first strand: chain 'L' and resid 537 through 544 Processing sheet with id=AI1, first strand: chain 'L' and resid 719 through 720 removed outlier: 3.590A pdb=" N VAL L 720 " --> pdb=" O LEU L 917 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'L' and resid 921 through 923 removed outlier: 3.565A pdb=" N CYS L 921 " --> pdb=" O LEU L 800 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N LEU L 800 " --> pdb=" O CYS L 921 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'L' and resid 1326 through 1327 Processing sheet with id=AI4, first strand: chain 'M' and resid 120 through 122 removed outlier: 3.685A pdb=" N SER M1056 " --> pdb=" O VAL M1084 " (cutoff:3.500A) removed outlier: 5.806A pdb=" N HIS M 76 " --> pdb=" O VAL M1057 " (cutoff:3.500A) removed outlier: 7.477A pdb=" N ILE M1059 " --> pdb=" O HIS M 76 " (cutoff:3.500A) removed outlier: 6.459A pdb=" N ILE M 78 " --> pdb=" O ILE M1059 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'M' and resid 91 through 96 Processing sheet with id=AI6, first strand: chain 'M' and resid 262 through 263 WARNING: can't find start of bonding for strands! previous: chain 'M' and resid 262 through 263 current: chain 'M' and resid 352 through 362 removed outlier: 13.685A pdb=" N SER M 356 " --> pdb=" O ASN M 371 " (cutoff:3.500A) removed outlier: 10.584A pdb=" N ASN M 371 " --> pdb=" O SER M 356 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N ASP M 358 " --> pdb=" O MET M 369 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'M' and resid 365 through 371 current: chain 'M' and resid 1035 through 1051 removed outlier: 7.679A pdb=" N THR M1041 " --> pdb=" O ARG M1101 " (cutoff:3.500A) removed outlier: 7.696A pdb=" N ARG M1101 " --> pdb=" O THR M1041 " (cutoff:3.500A) removed outlier: 7.579A pdb=" N GLU M1043 " --> pdb=" O VAL M1099 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N VAL M1099 " --> pdb=" O GLU M1043 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N ASP M1045 " --> pdb=" O ALA M1097 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'M' and resid 427 through 431 Processing sheet with id=AI8, first strand: chain 'M' and resid 537 through 544 Processing sheet with id=AI9, first strand: chain 'M' and resid 719 through 720 removed outlier: 3.571A pdb=" N ALA M 897 " --> pdb=" O SER M 912 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LYS M 891 " --> pdb=" O TYR M 918 " (cutoff:3.500A) removed outlier: 4.876A pdb=" N VAL M 732 " --> pdb=" O LEU M 739 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'M' and resid 921 through 923 removed outlier: 3.729A pdb=" N CYS M 921 " --> pdb=" O LEU M 800 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LEU M 800 " --> pdb=" O CYS M 921 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'M' and resid 1326 through 1327 removed outlier: 3.570A pdb=" N SER M1326 " --> pdb=" O VAL M1356 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'T' and resid 47 through 53 removed outlier: 3.509A pdb=" N LEU T 146 " --> pdb=" O PHE T 50 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N LEU T 145 " --> pdb=" O VAL T 138 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N VAL T 138 " --> pdb=" O LEU T 145 " (cutoff:3.500A) removed outlier: 5.883A pdb=" N THR T 147 " --> pdb=" O LYS T 136 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LYS T 136 " --> pdb=" O THR T 147 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N CYS T 134 " --> pdb=" O VAL T 149 " (cutoff:3.500A) removed outlier: 7.093A pdb=" N LEU T 67 " --> pdb=" O LEU T 132 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N CYS T 134 " --> pdb=" O ALA T 65 " (cutoff:3.500A) removed outlier: 6.865A pdb=" N ALA T 65 " --> pdb=" O CYS T 134 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'T' and resid 151 through 152 WARNING: can't find start of bonding for strands! previous: chain 'T' and resid 151 through 152 current: chain 'T' and resid 200 through 207 WARNING: can't find start of bonding for strands! previous: chain 'T' and resid 200 through 207 current: chain 'T' and resid 279 through 282 No H-bonds generated for sheet with id=AJ4 Processing sheet with id=AJ5, first strand: chain 'T' and resid 165 through 168 Processing sheet with id=AJ6, first strand: chain 'U' and resid 31 through 34 removed outlier: 3.629A pdb=" N THR U 69 " --> pdb=" O ILE U 34 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N PHE U 9 " --> pdb=" O ILE U 41 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'U' and resid 91 through 95 removed outlier: 7.553A pdb=" N SER U 299 " --> pdb=" O VAL U 293 " (cutoff:3.500A) removed outlier: 5.618A pdb=" N VAL U 293 " --> pdb=" O SER U 299 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N THR U 301 " --> pdb=" O CYS U 291 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N PHE U 288 " --> pdb=" O LEU U 108 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'U' and resid 115 through 116 Processing sheet with id=AJ9, first strand: chain 'V' and resid 31 through 34 removed outlier: 3.813A pdb=" N THR V 69 " --> pdb=" O ILE V 34 " (cutoff:3.500A) removed outlier: 6.020A pdb=" N LEU V 82 " --> pdb=" O ARG V 74 " (cutoff:3.500A) removed outlier: 4.925A pdb=" N VAL V 76 " --> pdb=" O GLN V 80 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N GLN V 80 " --> pdb=" O VAL V 76 " (cutoff:3.500A) removed outlier: 6.960A pdb=" N PHE V 9 " --> pdb=" O ILE V 41 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'V' and resid 91 through 95 Processing sheet with id=AK2, first strand: chain 'V' and resid 126 through 127 Processing sheet with id=AK3, first strand: chain 'V' and resid 174 through 177 Processing sheet with id=AK4, first strand: chain 'V' and resid 188 through 189 Processing sheet with id=AK5, first strand: chain 'W' and resid 46 through 53 WARNING: can't find start of bonding for strands! previous: chain 'W' and resid 46 through 53 current: chain 'W' and resid 79 through 83 WARNING: can't find start of bonding for strands! previous: chain 'W' and resid 79 through 83 current: chain 'W' and resid 143 through 153 WARNING: can't find start of bonding for strands! previous: chain 'W' and resid 143 through 153 current: chain 'W' and resid 199 through 207 WARNING: can't find start of bonding for strands! previous: chain 'W' and resid 199 through 207 current: chain 'W' and resid 280 through 283 No H-bonds generated for sheet with id=AK5 Processing sheet with id=AK6, first strand: chain 'W' and resid 165 through 168 Processing sheet with id=AK7, first strand: chain 'X' and resid 31 through 34 removed outlier: 3.607A pdb=" N LEU X 82 " --> pdb=" O ARG X 74 " (cutoff:3.500A) removed outlier: 5.505A pdb=" N VAL X 76 " --> pdb=" O GLN X 80 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N GLN X 80 " --> pdb=" O VAL X 76 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'X' and resid 91 through 95 removed outlier: 7.409A pdb=" N SER X 299 " --> pdb=" O VAL X 293 " (cutoff:3.500A) removed outlier: 5.410A pdb=" N VAL X 293 " --> pdb=" O SER X 299 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N THR X 301 " --> pdb=" O CYS X 291 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N PHE X 288 " --> pdb=" O LEU X 108 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'X' and resid 174 through 177 Processing sheet with id=AL1, first strand: chain 'Y' and resid 31 through 34 removed outlier: 4.673A pdb=" N LEU Y 82 " --> pdb=" O ARG Y 74 " (cutoff:3.500A) removed outlier: 5.390A pdb=" N VAL Y 76 " --> pdb=" O GLN Y 80 " (cutoff:3.500A) removed outlier: 7.441A pdb=" N GLN Y 80 " --> pdb=" O VAL Y 76 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N PHE Y 9 " --> pdb=" O ILE Y 41 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'Y' and resid 91 through 95 removed outlier: 8.384A pdb=" N SER Y 299 " --> pdb=" O VAL Y 293 " (cutoff:3.500A) removed outlier: 5.993A pdb=" N VAL Y 293 " --> pdb=" O SER Y 299 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N THR Y 301 " --> pdb=" O CYS Y 291 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'Y' and resid 188 through 189 4859 hydrogen bonds defined for protein. 13848 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: 52.75 Time building geometry restraints manager: 36.17 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 22518 1.33 - 1.46: 33314 1.46 - 1.59: 58793 1.59 - 1.72: 0 1.72 - 1.85: 953 Bond restraints: 115578 Sorted by residual: bond pdb=" CZ ARG H 555 " pdb=" NH2 ARG H 555 " ideal model delta sigma weight residual 1.330 1.283 0.047 1.30e-02 5.92e+03 1.33e+01 bond pdb=" CZ ARG J 555 " pdb=" NH2 ARG J 555 " ideal model delta sigma weight residual 1.330 1.286 0.044 1.30e-02 5.92e+03 1.13e+01 bond pdb=" C TYR H 785 " pdb=" O TYR H 785 " ideal model delta sigma weight residual 1.237 1.198 0.038 1.19e-02 7.06e+03 1.04e+01 bond pdb=" CZ ARG K 555 " pdb=" NH2 ARG K 555 " ideal model delta sigma weight residual 1.330 1.289 0.041 1.30e-02 5.92e+03 1.01e+01 bond pdb=" N VAL D 272 " pdb=" CA VAL D 272 " ideal model delta sigma weight residual 1.456 1.491 -0.035 1.15e-02 7.56e+03 9.45e+00 ... (remaining 115573 not shown) Histogram of bond angle deviations from ideal: 97.37 - 104.86: 2463 104.86 - 112.34: 59166 112.34 - 119.82: 40593 119.82 - 127.31: 53657 127.31 - 134.79: 1341 Bond angle restraints: 157220 Sorted by residual: angle pdb=" N TYR H1215 " pdb=" CA TYR H1215 " pdb=" C TYR H1215 " ideal model delta sigma weight residual 112.90 121.41 -8.51 1.31e+00 5.83e-01 4.22e+01 angle pdb=" N TYR I1244 " pdb=" CA TYR I1244 " pdb=" C TYR I1244 " ideal model delta sigma weight residual 112.23 119.98 -7.75 1.26e+00 6.30e-01 3.78e+01 angle pdb=" CA ASP L 18 " pdb=" CB ASP L 18 " pdb=" CG ASP L 18 " ideal model delta sigma weight residual 112.60 118.40 -5.80 1.00e+00 1.00e+00 3.36e+01 angle pdb=" N ARG H1288 " pdb=" CA ARG H1288 " pdb=" C ARG H1288 " ideal model delta sigma weight residual 112.90 120.39 -7.49 1.31e+00 5.83e-01 3.27e+01 angle pdb=" C ARG I1109 " pdb=" N VAL I1110 " pdb=" CA VAL I1110 " ideal model delta sigma weight residual 120.49 128.37 -7.88 1.38e+00 5.25e-01 3.26e+01 ... (remaining 157215 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.04: 63702 18.04 - 36.08: 5047 36.08 - 54.12: 695 54.12 - 72.16: 147 72.16 - 90.20: 88 Dihedral angle restraints: 69679 sinusoidal: 28034 harmonic: 41645 Sorted by residual: dihedral pdb=" CB CYS A1697 " pdb=" SG CYS A1697 " pdb=" SG CYS A1747 " pdb=" CB CYS A1747 " ideal model delta sinusoidal sigma weight residual 93.00 -176.80 -90.20 1 1.00e+01 1.00e-02 9.63e+01 dihedral pdb=" CB CYS A1576 " pdb=" SG CYS A1576 " pdb=" SG CYS A1892 " pdb=" CB CYS A1892 " ideal model delta sinusoidal sigma weight residual -86.00 -8.01 -77.99 1 1.00e+01 1.00e-02 7.60e+01 dihedral pdb=" C TYR I1244 " pdb=" N TYR I1244 " pdb=" CA TYR I1244 " pdb=" CB TYR I1244 " ideal model delta harmonic sigma weight residual -122.60 -141.43 18.83 0 2.50e+00 1.60e-01 5.67e+01 ... (remaining 69676 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.156: 17953 0.156 - 0.312: 95 0.312 - 0.468: 7 0.468 - 0.624: 3 0.624 - 0.780: 3 Chirality restraints: 18061 Sorted by residual: chirality pdb=" CA TYR I1244 " pdb=" N TYR I1244 " pdb=" C TYR I1244 " pdb=" CB TYR I1244 " both_signs ideal model delta sigma weight residual False 2.51 1.73 0.78 2.00e-01 2.50e+01 1.52e+01 chirality pdb=" CA ARG H1288 " pdb=" N ARG H1288 " pdb=" C ARG H1288 " pdb=" CB ARG H1288 " both_signs ideal model delta sigma weight residual False 2.51 1.74 0.77 2.00e-01 2.50e+01 1.48e+01 chirality pdb=" CA ARG H 642 " pdb=" N ARG H 642 " pdb=" C ARG H 642 " pdb=" CB ARG H 642 " both_signs ideal model delta sigma weight residual False 2.51 1.84 0.67 2.00e-01 2.50e+01 1.12e+01 ... (remaining 18058 not shown) Planarity restraints: 20215 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR H 611 " 0.106 2.00e-02 2.50e+03 6.73e-02 9.07e+01 pdb=" CG TYR H 611 " -0.007 2.00e-02 2.50e+03 pdb=" CD1 TYR H 611 " -0.044 2.00e-02 2.50e+03 pdb=" CD2 TYR H 611 " -0.051 2.00e-02 2.50e+03 pdb=" CE1 TYR H 611 " -0.053 2.00e-02 2.50e+03 pdb=" CE2 TYR H 611 " -0.050 2.00e-02 2.50e+03 pdb=" CZ TYR H 611 " -0.022 2.00e-02 2.50e+03 pdb=" OH TYR H 611 " 0.121 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR I1122 " 0.114 2.00e-02 2.50e+03 6.61e-02 8.74e+01 pdb=" CG TYR I1122 " -0.023 2.00e-02 2.50e+03 pdb=" CD1 TYR I1122 " -0.061 2.00e-02 2.50e+03 pdb=" CD2 TYR I1122 " -0.042 2.00e-02 2.50e+03 pdb=" CE1 TYR I1122 " -0.040 2.00e-02 2.50e+03 pdb=" CE2 TYR I1122 " -0.051 2.00e-02 2.50e+03 pdb=" CZ TYR I1122 " -0.005 2.00e-02 2.50e+03 pdb=" OH TYR I1122 " 0.108 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB HIS K1217 " 0.075 2.00e-02 2.50e+03 5.56e-02 4.63e+01 pdb=" CG HIS K1217 " -0.083 2.00e-02 2.50e+03 pdb=" ND1 HIS K1217 " -0.032 2.00e-02 2.50e+03 pdb=" CD2 HIS K1217 " -0.040 2.00e-02 2.50e+03 pdb=" CE1 HIS K1217 " 0.035 2.00e-02 2.50e+03 pdb=" NE2 HIS K1217 " 0.046 2.00e-02 2.50e+03 ... (remaining 20212 not shown) Histogram of nonbonded interaction distances: 2.16 - 2.71: 2658 2.71 - 3.26: 118509 3.26 - 3.80: 175672 3.80 - 4.35: 218612 4.35 - 4.90: 361444 Nonbonded interactions: 876895 Sorted by model distance: nonbonded pdb=" OE2 GLU M 572 " pdb=" OH TYR M 994 " model vdw 2.160 2.440 nonbonded pdb=" O VAL Y 32 " pdb=" OG1 THR Y 71 " model vdw 2.174 2.440 nonbonded pdb=" OH TYR Y 218 " pdb=" OE2 GLU Y 264 " model vdw 2.210 2.440 nonbonded pdb=" O TRP H 716 " pdb=" NE2 GLN H 914 " model vdw 2.212 2.520 nonbonded pdb=" OE1 GLU H 29 " pdb=" OG1 THR K1277 " model vdw 2.212 2.440 ... (remaining 876890 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and (resid 1448 through 1493 or resid 1496 through 1635 or resid 1641 \ through 1678 or resid 1682 through 1921 or resid 1931 through 2056 or resid 206 \ 2 through 2077 or resid 2096 through 2241)) selection = chain 'C' } ncs_group { reference = (chain 'B' and (resid 26 through 103 or resid 111 through 145 or resid 174 throu \ gh 366 or resid 372 through 518)) selection = chain 'D' } ncs_group { reference = (chain 'E' and (resid 12 through 45 or resid 54 through 95 or resid 180 through \ 401 or resid 403 through 640)) selection = (chain 'F' and (resid 12 through 328 or resid 333 through 350 or resid 356 throu \ gh 471 or resid 495 through 542 or resid 562 through 640)) } ncs_group { reference = (chain 'H' and (resid 45 through 140 or resid 150 through 822 or resid 845 throu \ gh 1370)) selection = (chain 'I' and (resid 45 through 140 or resid 150 through 307 or resid 350 throu \ gh 822 or resid 845 through 1370)) selection = (chain 'J' and (resid 45 through 140 or resid 150 through 307 or resid 350 throu \ gh 822 or resid 845 through 1370)) selection = (chain 'K' and (resid 45 through 307 or resid 350 through 822 or resid 845 throu \ gh 1370)) selection = (chain 'L' and (resid 45 through 140 or resid 150 through 307 or resid 350 throu \ gh 822 or resid 845 through 1370)) selection = (chain 'M' and (resid 45 through 140 or resid 150 through 307 or resid 350 throu \ gh 822 or resid 845 through 1370)) } ncs_group { reference = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' } ncs_group { reference = (chain 'U' and (resid 6 through 115 or resid 122 through 241 or resid 255 or res \ id 259 through 306)) selection = (chain 'V' and (resid 6 through 115 or resid 122 through 241 or resid 245 or res \ id 259 through 306)) selection = (chain 'X' and (resid 6 through 115 or resid 122 through 241 or resid 255 or res \ id 259 through 306)) selection = (chain 'Y' and (resid 6 through 241 or resid 243 or resid 259 through 306)) } 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: 1.700 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.110 Extract box with map and model: 13.870 Check model and map are aligned: 1.260 Set scattering table: 0.730 Process input model: 233.870 Find NCS groups from input model: 6.520 Set up NCS constraints: 0.570 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.370 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 261.020 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7003 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 : 0.004 0.047 115578 Z= 0.231 Angle : 0.748 12.545 157220 Z= 0.433 Chirality : 0.047 0.780 18061 Planarity : 0.006 0.141 20215 Dihedral : 13.320 89.875 42585 Min Nonbonded Distance : 2.160 Molprobity Statistics. All-atom Clashscore : 7.50 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.93 % Favored : 95.99 % Rotamer: Outliers : 0.07 % Allowed : 0.52 % Favored : 99.41 % Cbeta Deviations : 0.08 % Peptide Plane: Cis-proline : 0.27 % 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: -0.11 (0.07), residues: 13999 helix: 0.67 (0.07), residues: 5858 sheet: -0.07 (0.12), residues: 1672 loop : -0.68 (0.08), residues: 6469 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.103 0.002 TRP G 514 HIS 0.015 0.001 HIS D 286 PHE 0.074 0.002 PHE D 309 TYR 0.121 0.002 TYR H 611 ARG 0.015 0.001 ARG W 151 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27998 Ramachandran restraints generated. 13999 Oldfield, 0 Emsley, 13999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27998 Ramachandran restraints generated. 13999 Oldfield, 0 Emsley, 13999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3606 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 3597 time to evaluate : 9.582 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: A 1593 MET cc_start: 0.7132 (pmm) cc_final: 0.6913 (pmm) REVERT: A 2007 TRP cc_start: 0.7148 (t-100) cc_final: 0.5980 (t-100) REVERT: B 17 ARG cc_start: 0.6170 (pmt-80) cc_final: 0.5745 (pmt-80) REVERT: B 469 TRP cc_start: 0.6542 (t-100) cc_final: 0.5949 (t-100) REVERT: C 1858 MET cc_start: 0.5664 (tmm) cc_final: 0.5436 (tmm) REVERT: C 1894 MET cc_start: 0.2039 (pmm) cc_final: -0.0745 (ppp) REVERT: C 1936 ASP cc_start: 0.4662 (m-30) cc_final: 0.4429 (m-30) REVERT: C 1960 LEU cc_start: 0.6036 (pt) cc_final: 0.5740 (mm) REVERT: D 393 CYS cc_start: 0.7585 (m) cc_final: 0.6560 (t) REVERT: E 509 TRP cc_start: 0.7045 (m100) cc_final: 0.6779 (m100) REVERT: G 65 ASP cc_start: 0.5699 (t70) cc_final: 0.5319 (t0) REVERT: G 104 LEU cc_start: 0.7173 (mt) cc_final: 0.6707 (mt) REVERT: G 361 ILE cc_start: 0.7684 (tp) cc_final: 0.7333 (tp) REVERT: H 13 VAL cc_start: 0.7558 (p) cc_final: 0.7335 (m) REVERT: H 219 PHE cc_start: 0.7109 (m-10) cc_final: 0.6808 (m-10) REVERT: I 84 ASN cc_start: 0.7699 (m110) cc_final: 0.7494 (m110) REVERT: I 364 GLU cc_start: 0.7306 (mt-10) cc_final: 0.7002 (tt0) REVERT: I 404 ASP cc_start: 0.7060 (p0) cc_final: 0.6546 (p0) REVERT: I 446 LEU cc_start: 0.7160 (tp) cc_final: 0.6742 (tp) REVERT: I 915 HIS cc_start: 0.5370 (m90) cc_final: 0.5073 (m170) REVERT: I 1059 ILE cc_start: 0.7356 (pt) cc_final: 0.7100 (pt) REVERT: I 1333 MET cc_start: 0.6330 (tpp) cc_final: 0.5979 (tpt) REVERT: J 60 ARG cc_start: 0.5504 (ptt-90) cc_final: 0.4942 (ptt-90) REVERT: J 110 ARG cc_start: 0.4834 (ttt180) cc_final: 0.3906 (ttp80) REVERT: J 115 MET cc_start: 0.4312 (ptt) cc_final: 0.3778 (ptt) REVERT: J 344 LEU cc_start: 0.7928 (mm) cc_final: 0.7679 (mt) REVERT: J 452 PRO cc_start: 0.7206 (Cg_exo) cc_final: 0.6955 (Cg_endo) REVERT: J 580 GLU cc_start: 0.7325 (tp30) cc_final: 0.7038 (tp30) REVERT: J 795 ASN cc_start: 0.6516 (t0) cc_final: 0.6183 (t0) REVERT: J 1146 GLU cc_start: 0.8220 (tp30) cc_final: 0.7891 (tp30) REVERT: J 1217 HIS cc_start: 0.4903 (m170) cc_final: 0.4429 (m170) REVERT: J 1333 MET cc_start: 0.6132 (tpp) cc_final: 0.5887 (tpp) REVERT: K 117 THR cc_start: 0.7725 (m) cc_final: 0.7445 (m) REVERT: K 157 MET cc_start: 0.5341 (tmm) cc_final: 0.5040 (tmm) REVERT: K 324 ASP cc_start: 0.7054 (t0) cc_final: 0.6715 (t0) REVERT: K 578 ILE cc_start: 0.6796 (mm) cc_final: 0.6384 (mm) REVERT: K 1045 ASP cc_start: 0.6071 (m-30) cc_final: 0.5766 (m-30) REVERT: K 1059 ILE cc_start: 0.7551 (pt) cc_final: 0.7348 (pt) REVERT: K 1156 MET cc_start: 0.6905 (ptm) cc_final: 0.6602 (ptp) REVERT: L 31 MET cc_start: 0.6076 (ppp) cc_final: 0.5740 (tmm) REVERT: L 316 ILE cc_start: 0.7786 (mm) cc_final: 0.7542 (mt) REVERT: L 488 MET cc_start: 0.6850 (tpp) cc_final: 0.6361 (mmm) REVERT: L 1280 LYS cc_start: 0.6465 (mttp) cc_final: 0.6211 (mptt) REVERT: M 8 GLU cc_start: 0.5375 (mm-30) cc_final: 0.5135 (mm-30) REVERT: M 325 PHE cc_start: 0.8174 (t80) cc_final: 0.7967 (t80) REVERT: M 547 GLU cc_start: 0.6402 (mm-30) cc_final: 0.6200 (mm-30) REVERT: M 608 GLU cc_start: 0.6670 (mt-10) cc_final: 0.6411 (mt-10) REVERT: M 725 ARG cc_start: 0.7347 (tpp80) cc_final: 0.7045 (tmm-80) REVERT: M 1313 ASN cc_start: 0.7057 (t0) cc_final: 0.6567 (t0) REVERT: P 26 LEU cc_start: 0.6879 (mt) cc_final: 0.6381 (mt) REVERT: S 46 LYS cc_start: 0.7771 (tttt) cc_final: 0.7564 (tttt) REVERT: T 145 LEU cc_start: 0.7527 (tp) cc_final: 0.7193 (tp) REVERT: T 263 PHE cc_start: 0.6287 (p90) cc_final: 0.6072 (p90) REVERT: U 257 GLN cc_start: 0.7483 (mm-40) cc_final: 0.6789 (pm20) REVERT: U 302 CYS cc_start: 0.5167 (m) cc_final: 0.4934 (m) REVERT: V 140 MET cc_start: 0.7519 (tpt) cc_final: 0.6744 (tpt) REVERT: V 158 LEU cc_start: 0.5897 (tp) cc_final: 0.5210 (tp) REVERT: V 216 MET cc_start: 0.8507 (tpt) cc_final: 0.8106 (tpt) REVERT: V 238 LEU cc_start: 0.8159 (tp) cc_final: 0.7915 (mm) REVERT: W 56 LEU cc_start: 0.7692 (mt) cc_final: 0.7482 (mp) REVERT: W 60 GLU cc_start: 0.6891 (mp0) cc_final: 0.5617 (mm-30) REVERT: X 10 CYS cc_start: 0.7385 (t) cc_final: 0.7166 (t) REVERT: X 284 GLU cc_start: 0.5919 (mm-30) cc_final: 0.5618 (mm-30) REVERT: Y 155 LEU cc_start: 0.7180 (tp) cc_final: 0.6970 (tp) REVERT: Z 148 ILE cc_start: 0.8097 (pt) cc_final: 0.7818 (pt) REVERT: Z 277 ILE cc_start: 0.7739 (mm) cc_final: 0.7425 (mm) outliers start: 9 outliers final: 3 residues processed: 3604 average time/residue: 0.9537 time to fit residues: 5938.6124 Evaluate side-chains 2473 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 2470 time to evaluate : 9.493 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 1228 THR Chi-restraints excluded: chain H residue 1239 LEU Chi-restraints excluded: chain K residue 1228 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1406 random chunks: chunk 1187 optimal weight: 6.9990 chunk 1065 optimal weight: 20.0000 chunk 591 optimal weight: 6.9990 chunk 364 optimal weight: 8.9990 chunk 718 optimal weight: 20.0000 chunk 569 optimal weight: 7.9990 chunk 1102 optimal weight: 9.9990 chunk 426 optimal weight: 6.9990 chunk 670 optimal weight: 10.0000 chunk 820 optimal weight: 4.9990 chunk 1276 optimal weight: 4.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1778 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1828 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1831 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1978 HIS ** A2014 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2020 GLN ** B 61 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 331 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 492 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1581 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C1612 ASN ** D 240 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 258 GLN ** E 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 259 ASN ** E 365 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 189 ASN F 564 ASN G 34 ASN ** G 322 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 560 GLN H 76 HIS H 96 GLN ** H 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 713 HIS H 737 GLN ** H 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H1184 ASN ** H1264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H1319 GLN ** H1363 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 194 GLN ** I 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 455 HIS I 484 GLN ** I 708 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 965 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1160 ASN I1363 GLN J 422 ASN ** J 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 455 HIS ** J 526 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 541 HIS ** J 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 153 ASN ** K 620 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 676 ASN ** K 915 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 985 ASN K1363 GLN K1364 GLN L 371 ASN ** L 526 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 541 HIS ** L 649 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 695 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 726 ASN M 889 HIS ** M 903 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 905 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M1124 HIS M1350 HIS ** P 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 20 HIS ** T 126 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 277 GLN ** W 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 266 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 278 ASN X 67 ASN X 173 GLN Y 7 ASN ** Y 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 18 ASN Z 22 HIS Z 34 HIS Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7201 moved from start: 0.1776 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.070 115578 Z= 0.324 Angle : 0.701 13.077 157220 Z= 0.360 Chirality : 0.044 0.308 18061 Planarity : 0.005 0.060 20215 Dihedral : 5.513 84.591 15624 Min Nonbonded Distance : 2.065 Molprobity Statistics. All-atom Clashscore : 12.79 Ramachandran Plot: Outliers : 0.04 % Allowed : 4.43 % Favored : 95.54 % Rotamer: Outliers : 2.97 % Allowed : 11.99 % Favored : 85.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.27 % 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: -0.16 (0.07), residues: 13999 helix: 0.68 (0.07), residues: 5996 sheet: -0.14 (0.12), residues: 1611 loop : -0.79 (0.08), residues: 6392 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP G 306 HIS 0.017 0.001 HIS L 158 PHE 0.040 0.002 PHE I 242 TYR 0.028 0.002 TYR J 983 ARG 0.008 0.001 ARG M1195 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27998 Ramachandran restraints generated. 13999 Oldfield, 0 Emsley, 13999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27998 Ramachandran restraints generated. 13999 Oldfield, 0 Emsley, 13999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2952 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 368 poor density : 2584 time to evaluate : 9.859 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: A 2235 MET cc_start: 0.6689 (mtt) cc_final: 0.6205 (mtt) REVERT: B 430 PHE cc_start: 0.7630 (t80) cc_final: 0.7429 (t80) REVERT: B 469 TRP cc_start: 0.6585 (t-100) cc_final: 0.5713 (t-100) REVERT: C 1894 MET cc_start: 0.1711 (pmm) cc_final: -0.1139 (ppp) REVERT: C 1936 ASP cc_start: 0.5196 (m-30) cc_final: 0.4988 (m-30) REVERT: C 1960 LEU cc_start: 0.5820 (pt) cc_final: 0.5350 (mm) REVERT: C 2226 GLN cc_start: 0.6446 (tm-30) cc_final: 0.6211 (tm-30) REVERT: D 393 CYS cc_start: 0.7187 (m) cc_final: 0.6542 (t) REVERT: E 595 GLU cc_start: 0.5726 (OUTLIER) cc_final: 0.5320 (pm20) REVERT: G 361 ILE cc_start: 0.7792 (tp) cc_final: 0.7586 (tp) REVERT: H 3 ASN cc_start: 0.5537 (p0) cc_final: 0.5337 (p0) REVERT: H 422 ASN cc_start: 0.7206 (m-40) cc_final: 0.6980 (m110) REVERT: H 1184 ASN cc_start: 0.7943 (t0) cc_final: 0.7730 (t0) REVERT: I 760 MET cc_start: 0.5696 (mtp) cc_final: 0.5424 (mtm) REVERT: I 915 HIS cc_start: 0.5648 (m90) cc_final: 0.5319 (m170) REVERT: I 1059 ILE cc_start: 0.7454 (pt) cc_final: 0.7176 (pt) REVERT: I 1333 MET cc_start: 0.6305 (tpp) cc_final: 0.6041 (tpp) REVERT: J 110 ARG cc_start: 0.4646 (ttt180) cc_final: 0.3990 (ttt-90) REVERT: J 115 MET cc_start: 0.4679 (ptt) cc_final: 0.4010 (ptt) REVERT: J 476 GLN cc_start: 0.7029 (mm-40) cc_final: 0.6733 (mm110) REVERT: J 795 ASN cc_start: 0.6813 (t0) cc_final: 0.6599 (t0) REVERT: J 1002 LEU cc_start: 0.7374 (OUTLIER) cc_final: 0.7098 (pt) REVERT: J 1146 GLU cc_start: 0.8281 (tp30) cc_final: 0.7919 (tp30) REVERT: K 157 MET cc_start: 0.6431 (tmm) cc_final: 0.5657 (tmm) REVERT: K 324 ASP cc_start: 0.6913 (t0) cc_final: 0.6554 (t0) REVERT: K 578 ILE cc_start: 0.7407 (mm) cc_final: 0.7179 (mm) REVERT: K 580 GLU cc_start: 0.7832 (tp30) cc_final: 0.7159 (tt0) REVERT: K 1333 MET cc_start: 0.7121 (tpp) cc_final: 0.6747 (tpt) REVERT: L 339 LEU cc_start: 0.6698 (mm) cc_final: 0.6273 (mm) REVERT: L 390 ASP cc_start: 0.6787 (OUTLIER) cc_final: 0.6580 (t0) REVERT: L 451 HIS cc_start: 0.5905 (t-90) cc_final: 0.5642 (t-170) REVERT: L 616 LEU cc_start: 0.8408 (OUTLIER) cc_final: 0.7939 (mp) REVERT: M 8 GLU cc_start: 0.5841 (mm-30) cc_final: 0.5637 (mm-30) REVERT: M 325 PHE cc_start: 0.8234 (t80) cc_final: 0.8015 (t80) REVERT: M 608 GLU cc_start: 0.6828 (mt-10) cc_final: 0.6605 (mt-10) REVERT: M 725 ARG cc_start: 0.7436 (tpp80) cc_final: 0.7087 (tmm-80) REVERT: M 760 MET cc_start: 0.5400 (tpp) cc_final: 0.5051 (tpp) REVERT: M 1106 MET cc_start: 0.6876 (mtm) cc_final: 0.6655 (mtm) REVERT: M 1334 GLU cc_start: 0.6600 (tp30) cc_final: 0.6317 (tp30) REVERT: S 62 LEU cc_start: 0.7232 (tp) cc_final: 0.6961 (tp) REVERT: T 145 LEU cc_start: 0.7765 (tp) cc_final: 0.7370 (tp) REVERT: T 211 HIS cc_start: 0.5564 (t-90) cc_final: 0.5361 (t70) REVERT: U 257 GLN cc_start: 0.7387 (mm-40) cc_final: 0.6778 (pm20) REVERT: U 281 LEU cc_start: 0.8123 (OUTLIER) cc_final: 0.7865 (tt) REVERT: V 140 MET cc_start: 0.7675 (tpt) cc_final: 0.6947 (tpt) REVERT: V 206 MET cc_start: 0.7544 (tpp) cc_final: 0.7234 (tpt) REVERT: V 238 LEU cc_start: 0.8249 (tp) cc_final: 0.8047 (tp) REVERT: W 171 MET cc_start: 0.7382 (mtt) cc_final: 0.7168 (mtt) REVERT: W 186 TYR cc_start: 0.7353 (m-80) cc_final: 0.6892 (m-10) REVERT: W 213 GLN cc_start: 0.6427 (mm110) cc_final: 0.6225 (mm110) REVERT: X 10 CYS cc_start: 0.7555 (t) cc_final: 0.7309 (t) REVERT: Y 42 LYS cc_start: 0.4668 (mmtt) cc_final: 0.4181 (mptt) REVERT: Y 125 LEU cc_start: 0.7918 (pt) cc_final: 0.7577 (pp) REVERT: Z 104 ASP cc_start: 0.6239 (t0) cc_final: 0.5949 (t0) REVERT: Z 167 ILE cc_start: 0.8323 (mm) cc_final: 0.8105 (mm) REVERT: Z 211 MET cc_start: 0.6451 (mtm) cc_final: 0.6177 (mtm) outliers start: 368 outliers final: 265 residues processed: 2786 average time/residue: 1.0195 time to fit residues: 5029.5957 Evaluate side-chains 2560 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 270 poor density : 2290 time to evaluate : 9.555 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1589 ASP Chi-restraints excluded: chain A residue 1823 ASN Chi-restraints excluded: chain A residue 1880 LEU Chi-restraints excluded: chain B residue 19 ARG Chi-restraints excluded: chain B residue 33 LEU Chi-restraints excluded: chain B residue 128 LEU Chi-restraints excluded: chain B residue 134 GLU Chi-restraints excluded: chain B residue 294 LEU Chi-restraints excluded: chain B residue 412 PHE Chi-restraints excluded: chain C residue 1670 ASP Chi-restraints excluded: chain C residue 1983 SER Chi-restraints excluded: chain C residue 2181 ASP Chi-restraints excluded: chain C residue 2217 VAL Chi-restraints excluded: chain D residue 445 HIS Chi-restraints excluded: chain D residue 467 HIS Chi-restraints excluded: chain E residue 366 VAL Chi-restraints excluded: chain E residue 461 THR Chi-restraints excluded: chain E residue 513 ASP Chi-restraints excluded: chain E residue 527 LEU Chi-restraints excluded: chain E residue 541 SER Chi-restraints excluded: chain E residue 595 GLU Chi-restraints excluded: chain E residue 633 LEU Chi-restraints excluded: chain F residue 12 VAL Chi-restraints excluded: chain G residue 161 TRP Chi-restraints excluded: chain G residue 407 CYS Chi-restraints excluded: chain G residue 490 GLU Chi-restraints excluded: chain G residue 491 VAL Chi-restraints excluded: chain G residue 516 SER Chi-restraints excluded: chain G residue 520 VAL Chi-restraints excluded: chain G residue 531 PHE Chi-restraints excluded: chain G residue 559 PHE Chi-restraints excluded: chain H residue 21 THR Chi-restraints excluded: chain H residue 131 LEU Chi-restraints excluded: chain H residue 160 VAL Chi-restraints excluded: chain H residue 224 LEU Chi-restraints excluded: chain H residue 283 ILE Chi-restraints excluded: chain H residue 437 VAL Chi-restraints excluded: chain H residue 453 VAL Chi-restraints excluded: chain H residue 517 VAL Chi-restraints excluded: chain H residue 524 VAL Chi-restraints excluded: chain H residue 527 ILE Chi-restraints excluded: chain H residue 542 CYS Chi-restraints excluded: chain H residue 602 THR Chi-restraints excluded: chain H residue 646 VAL Chi-restraints excluded: chain H residue 680 VAL Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 740 ASN Chi-restraints excluded: chain H residue 845 SER Chi-restraints excluded: chain H residue 928 LYS Chi-restraints excluded: chain H residue 937 VAL Chi-restraints excluded: chain H residue 997 THR Chi-restraints excluded: chain H residue 1034 LEU Chi-restraints excluded: chain H residue 1047 LEU Chi-restraints excluded: chain H residue 1053 SER Chi-restraints excluded: chain H residue 1054 CYS Chi-restraints excluded: chain H residue 1064 VAL Chi-restraints excluded: chain H residue 1131 ILE Chi-restraints excluded: chain H residue 1155 SER Chi-restraints excluded: chain H residue 1239 LEU Chi-restraints excluded: chain H residue 1318 THR Chi-restraints excluded: chain H residue 1356 VAL Chi-restraints excluded: chain I residue 18 ASP Chi-restraints excluded: chain I residue 20 LEU Chi-restraints excluded: chain I residue 108 THR Chi-restraints excluded: chain I residue 132 SER Chi-restraints excluded: chain I residue 159 THR Chi-restraints excluded: chain I residue 229 LEU Chi-restraints excluded: chain I residue 235 ASP Chi-restraints excluded: chain I residue 256 ASP Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 409 THR Chi-restraints excluded: chain I residue 441 ASP Chi-restraints excluded: chain I residue 527 ILE Chi-restraints excluded: chain I residue 542 CYS Chi-restraints excluded: chain I residue 602 THR Chi-restraints excluded: chain I residue 617 VAL Chi-restraints excluded: chain I residue 684 VAL Chi-restraints excluded: chain I residue 687 ILE Chi-restraints excluded: chain I residue 730 VAL Chi-restraints excluded: chain I residue 751 VAL Chi-restraints excluded: chain I residue 861 VAL Chi-restraints excluded: chain I residue 1002 LEU Chi-restraints excluded: chain I residue 1053 SER Chi-restraints excluded: chain I residue 1121 VAL Chi-restraints excluded: chain I residue 1224 THR Chi-restraints excluded: chain I residue 1281 THR Chi-restraints excluded: chain J residue 86 LEU Chi-restraints excluded: chain J residue 126 THR Chi-restraints excluded: chain J residue 176 ILE Chi-restraints excluded: chain J residue 202 LEU Chi-restraints excluded: chain J residue 322 LEU Chi-restraints excluded: chain J residue 333 THR Chi-restraints excluded: chain J residue 408 THR Chi-restraints excluded: chain J residue 446 LEU Chi-restraints excluded: chain J residue 517 VAL Chi-restraints excluded: chain J residue 538 ASP Chi-restraints excluded: chain J residue 542 CYS Chi-restraints excluded: chain J residue 556 ILE Chi-restraints excluded: chain J residue 589 ASP Chi-restraints excluded: chain J residue 656 LEU Chi-restraints excluded: chain J residue 671 LEU Chi-restraints excluded: chain J residue 704 SER Chi-restraints excluded: chain J residue 748 HIS Chi-restraints excluded: chain J residue 779 THR Chi-restraints excluded: chain J residue 783 VAL Chi-restraints excluded: chain J residue 863 ASP Chi-restraints excluded: chain J residue 883 VAL Chi-restraints excluded: chain J residue 900 ASP Chi-restraints excluded: chain J residue 989 SER Chi-restraints excluded: chain J residue 1002 LEU Chi-restraints excluded: chain J residue 1052 LYS Chi-restraints excluded: chain J residue 1081 ILE Chi-restraints excluded: chain J residue 1202 VAL Chi-restraints excluded: chain J residue 1298 ASP Chi-restraints excluded: chain K residue 102 SER Chi-restraints excluded: chain K residue 132 SER Chi-restraints excluded: chain K residue 167 THR Chi-restraints excluded: chain K residue 182 THR Chi-restraints excluded: chain K residue 201 THR Chi-restraints excluded: chain K residue 244 THR Chi-restraints excluded: chain K residue 260 THR Chi-restraints excluded: chain K residue 276 THR Chi-restraints excluded: chain K residue 329 LYS Chi-restraints excluded: chain K residue 333 THR Chi-restraints excluded: chain K residue 437 VAL Chi-restraints excluded: chain K residue 524 VAL Chi-restraints excluded: chain K residue 575 THR Chi-restraints excluded: chain K residue 661 LEU Chi-restraints excluded: chain K residue 685 THR Chi-restraints excluded: chain K residue 698 LEU Chi-restraints excluded: chain K residue 730 VAL Chi-restraints excluded: chain K residue 740 ASN Chi-restraints excluded: chain K residue 886 VAL Chi-restraints excluded: chain K residue 890 VAL Chi-restraints excluded: chain K residue 1001 VAL Chi-restraints excluded: chain K residue 1019 SER Chi-restraints excluded: chain K residue 1064 VAL Chi-restraints excluded: chain K residue 1081 ILE Chi-restraints excluded: chain K residue 1104 THR Chi-restraints excluded: chain K residue 1145 THR Chi-restraints excluded: chain K residue 1228 THR Chi-restraints excluded: chain K residue 1281 THR Chi-restraints excluded: chain K residue 1296 ASP Chi-restraints excluded: chain K residue 1297 THR Chi-restraints excluded: chain L residue 143 PHE Chi-restraints excluded: chain L residue 167 THR Chi-restraints excluded: chain L residue 253 SER Chi-restraints excluded: chain L residue 263 THR Chi-restraints excluded: chain L residue 301 THR Chi-restraints excluded: chain L residue 333 THR Chi-restraints excluded: chain L residue 371 ASN Chi-restraints excluded: chain L residue 388 ASN Chi-restraints excluded: chain L residue 390 ASP Chi-restraints excluded: chain L residue 437 VAL Chi-restraints excluded: chain L residue 443 VAL Chi-restraints excluded: chain L residue 472 GLU Chi-restraints excluded: chain L residue 478 LEU Chi-restraints excluded: chain L residue 524 VAL Chi-restraints excluded: chain L residue 552 CYS Chi-restraints excluded: chain L residue 573 LEU Chi-restraints excluded: chain L residue 575 THR Chi-restraints excluded: chain L residue 601 VAL Chi-restraints excluded: chain L residue 616 LEU Chi-restraints excluded: chain L residue 684 VAL Chi-restraints excluded: chain L residue 685 THR Chi-restraints excluded: chain L residue 710 LEU Chi-restraints excluded: chain L residue 779 THR Chi-restraints excluded: chain L residue 783 VAL Chi-restraints excluded: chain L residue 921 CYS Chi-restraints excluded: chain L residue 987 LEU Chi-restraints excluded: chain L residue 1002 LEU Chi-restraints excluded: chain L residue 1007 THR Chi-restraints excluded: chain L residue 1035 THR Chi-restraints excluded: chain L residue 1047 LEU Chi-restraints excluded: chain L residue 1055 THR Chi-restraints excluded: chain L residue 1160 ASN Chi-restraints excluded: chain L residue 1183 VAL Chi-restraints excluded: chain L residue 1283 ASP Chi-restraints excluded: chain L residue 1287 LEU Chi-restraints excluded: chain L residue 1337 LEU Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 95 VAL Chi-restraints excluded: chain M residue 126 THR Chi-restraints excluded: chain M residue 146 THR Chi-restraints excluded: chain M residue 159 THR Chi-restraints excluded: chain M residue 160 VAL Chi-restraints excluded: chain M residue 167 THR Chi-restraints excluded: chain M residue 176 ILE Chi-restraints excluded: chain M residue 224 LEU Chi-restraints excluded: chain M residue 233 THR Chi-restraints excluded: chain M residue 265 SER Chi-restraints excluded: chain M residue 313 VAL Chi-restraints excluded: chain M residue 320 SER Chi-restraints excluded: chain M residue 408 THR Chi-restraints excluded: chain M residue 433 ARG Chi-restraints excluded: chain M residue 437 VAL Chi-restraints excluded: chain M residue 453 VAL Chi-restraints excluded: chain M residue 478 LEU Chi-restraints excluded: chain M residue 524 VAL Chi-restraints excluded: chain M residue 539 PHE Chi-restraints excluded: chain M residue 575 THR Chi-restraints excluded: chain M residue 680 VAL Chi-restraints excluded: chain M residue 703 LEU Chi-restraints excluded: chain M residue 715 LEU Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 997 THR Chi-restraints excluded: chain M residue 1022 LEU Chi-restraints excluded: chain M residue 1035 THR Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1099 VAL Chi-restraints excluded: chain M residue 1214 ILE Chi-restraints excluded: chain M residue 1224 THR Chi-restraints excluded: chain M residue 1296 ASP Chi-restraints excluded: chain M residue 1312 GLU Chi-restraints excluded: chain M residue 1318 THR Chi-restraints excluded: chain N residue 15 ASP Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 45 SER Chi-restraints excluded: chain O residue 68 VAL Chi-restraints excluded: chain Q residue 48 THR Chi-restraints excluded: chain Q residue 68 VAL Chi-restraints excluded: chain R residue 62 LEU Chi-restraints excluded: chain S residue 25 VAL Chi-restraints excluded: chain S residue 45 SER Chi-restraints excluded: chain S residue 68 VAL Chi-restraints excluded: chain T residue 52 VAL Chi-restraints excluded: chain T residue 138 VAL Chi-restraints excluded: chain U residue 8 ILE Chi-restraints excluded: chain U residue 18 ILE Chi-restraints excluded: chain U residue 25 THR Chi-restraints excluded: chain U residue 28 VAL Chi-restraints excluded: chain U residue 155 LEU Chi-restraints excluded: chain U residue 179 ASP Chi-restraints excluded: chain U residue 232 VAL Chi-restraints excluded: chain U residue 233 LYS Chi-restraints excluded: chain U residue 281 LEU Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 82 LEU Chi-restraints excluded: chain V residue 111 LEU Chi-restraints excluded: chain V residue 151 LEU Chi-restraints excluded: chain V residue 159 ASP Chi-restraints excluded: chain V residue 209 ASN Chi-restraints excluded: chain V residue 262 ASP Chi-restraints excluded: chain V residue 275 LEU Chi-restraints excluded: chain W residue 33 ILE Chi-restraints excluded: chain W residue 115 LEU Chi-restraints excluded: chain W residue 135 VAL Chi-restraints excluded: chain W residue 251 LEU Chi-restraints excluded: chain W residue 290 VAL Chi-restraints excluded: chain X residue 18 ILE Chi-restraints excluded: chain X residue 28 VAL Chi-restraints excluded: chain X residue 150 LEU Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain X residue 281 LEU Chi-restraints excluded: chain Y residue 21 VAL Chi-restraints excluded: chain Y residue 144 LEU Chi-restraints excluded: chain Y residue 161 SER Chi-restraints excluded: chain Y residue 195 ILE Chi-restraints excluded: chain Z residue 5 PHE Chi-restraints excluded: chain Z residue 24 THR Chi-restraints excluded: chain Z residue 29 VAL Chi-restraints excluded: chain Z residue 130 VAL Chi-restraints excluded: chain Z residue 139 SER Chi-restraints excluded: chain Z residue 140 VAL Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 225 LEU Chi-restraints excluded: chain Z residue 246 ASP Chi-restraints excluded: chain Z residue 263 SER Chi-restraints excluded: chain Z residue 276 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1406 random chunks: chunk 709 optimal weight: 6.9990 chunk 396 optimal weight: 0.7980 chunk 1062 optimal weight: 5.9990 chunk 869 optimal weight: 0.9990 chunk 352 optimal weight: 9.9990 chunk 1279 optimal weight: 0.0870 chunk 1381 optimal weight: 0.5980 chunk 1139 optimal weight: 8.9990 chunk 1268 optimal weight: 8.9990 chunk 436 optimal weight: 7.9990 chunk 1026 optimal weight: 8.9990 overall best weight: 1.6962 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1678 HIS ** A1800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1828 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1831 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2020 GLN A2110 GLN ** B 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 61 HIS ** B 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 331 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 492 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 280 GLN ** E 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 365 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 93 GLN F 189 ASN G 34 ASN ** G 322 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 455 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 697 GLN ** H1264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H1319 GLN H1363 GLN ** I 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 618 HIS ** I 708 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 965 HIS J 422 ASN ** J 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 526 ASN ** J 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 581 HIS ** J 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 984 HIS ** J1223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 620 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 676 ASN K 914 GLN ** K 915 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K1264 GLN ** L 455 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 526 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 695 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 915 HIS ** L1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 311 ASN ** M 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 889 HIS ** M 903 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 905 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 919 ASN O 20 HIS ** T 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 277 GLN ** W 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 126 HIS ** W 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 266 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 277 GLN Y 45 GLN ** Y 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 18 ASN Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7109 moved from start: 0.2084 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 115578 Z= 0.183 Angle : 0.617 12.034 157220 Z= 0.310 Chirality : 0.041 0.365 18061 Planarity : 0.004 0.058 20215 Dihedral : 5.200 83.676 15623 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 11.71 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.97 % Favored : 95.99 % Rotamer: Outliers : 2.63 % Allowed : 15.60 % Favored : 81.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.27 % 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: -0.02 (0.07), residues: 13999 helix: 0.83 (0.07), residues: 5932 sheet: -0.09 (0.13), residues: 1617 loop : -0.73 (0.08), residues: 6450 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP G 514 HIS 0.011 0.001 HIS A2014 PHE 0.035 0.002 PHE I 885 TYR 0.029 0.001 TYR E 222 ARG 0.010 0.000 ARG H1316 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27998 Ramachandran restraints generated. 13999 Oldfield, 0 Emsley, 13999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27998 Ramachandran restraints generated. 13999 Oldfield, 0 Emsley, 13999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2928 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 326 poor density : 2602 time to evaluate : 10.675 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: A 1465 THR cc_start: 0.7545 (t) cc_final: 0.7268 (p) REVERT: A 1572 LEU cc_start: 0.8184 (pp) cc_final: 0.7894 (tp) REVERT: A 1575 LEU cc_start: 0.5799 (mt) cc_final: 0.5583 (mt) REVERT: B 430 PHE cc_start: 0.7603 (t80) cc_final: 0.7378 (t80) REVERT: B 469 TRP cc_start: 0.6679 (t-100) cc_final: 0.6220 (t-100) REVERT: C 1858 MET cc_start: 0.5677 (tmm) cc_final: 0.5268 (tmm) REVERT: C 1894 MET cc_start: 0.1394 (pmm) cc_final: -0.1325 (ppp) REVERT: C 1993 ARG cc_start: 0.7974 (ptm-80) cc_final: 0.7665 (ptm-80) REVERT: C 2226 GLN cc_start: 0.6518 (tm-30) cc_final: 0.6108 (tm-30) REVERT: D 393 CYS cc_start: 0.7187 (m) cc_final: 0.6541 (t) REVERT: D 432 MET cc_start: 0.1346 (ppp) cc_final: 0.1007 (ppp) REVERT: E 595 GLU cc_start: 0.5885 (OUTLIER) cc_final: 0.5512 (pm20) REVERT: I 1 MET cc_start: 0.8506 (ppp) cc_final: 0.7012 (ppp) REVERT: I 527 ILE cc_start: 0.8270 (OUTLIER) cc_final: 0.8030 (mt) REVERT: I 915 HIS cc_start: 0.5417 (m90) cc_final: 0.5124 (m170) REVERT: I 1059 ILE cc_start: 0.7391 (pt) cc_final: 0.7131 (pt) REVERT: I 1333 MET cc_start: 0.6454 (tpp) cc_final: 0.6234 (tpp) REVERT: J 110 ARG cc_start: 0.4669 (ttt180) cc_final: 0.3986 (ttt-90) REVERT: J 115 MET cc_start: 0.4736 (ptt) cc_final: 0.4010 (ptt) REVERT: J 357 MET cc_start: 0.6055 (mtt) cc_final: 0.5847 (mtt) REVERT: J 795 ASN cc_start: 0.6665 (t0) cc_final: 0.6419 (t0) REVERT: J 855 GLU cc_start: 0.5226 (mm-30) cc_final: 0.4985 (mm-30) REVERT: J 1002 LEU cc_start: 0.7199 (OUTLIER) cc_final: 0.6925 (pt) REVERT: J 1146 GLU cc_start: 0.8328 (tp30) cc_final: 0.8091 (tp30) REVERT: J 1217 HIS cc_start: 0.4703 (m170) cc_final: 0.4357 (m170) REVERT: K 157 MET cc_start: 0.6300 (tmm) cc_final: 0.5526 (tmm) REVERT: K 230 LEU cc_start: 0.6127 (OUTLIER) cc_final: 0.5665 (mt) REVERT: K 572 GLU cc_start: 0.5992 (mm-30) cc_final: 0.5780 (mm-30) REVERT: K 580 GLU cc_start: 0.7875 (tp30) cc_final: 0.7240 (tt0) REVERT: K 813 TYR cc_start: 0.7345 (t80) cc_final: 0.7043 (t80) REVERT: K 1086 MET cc_start: 0.7147 (mmm) cc_final: 0.6812 (mmm) REVERT: L 339 LEU cc_start: 0.6638 (mm) cc_final: 0.6256 (mm) REVERT: M 39 TYR cc_start: 0.6735 (m-80) cc_final: 0.6332 (m-80) REVERT: M 608 GLU cc_start: 0.6685 (mt-10) cc_final: 0.6472 (mt-10) REVERT: M 760 MET cc_start: 0.5838 (tpp) cc_final: 0.5468 (tpp) REVERT: M 1106 MET cc_start: 0.6719 (mtm) cc_final: 0.6366 (mtm) REVERT: N 31 GLU cc_start: 0.6164 (tm-30) cc_final: 0.5920 (tm-30) REVERT: Q 49 ARG cc_start: 0.6754 (tpp80) cc_final: 0.6318 (tpp80) REVERT: R 43 MET cc_start: 0.6485 (tpp) cc_final: 0.5892 (tpp) REVERT: R 62 LEU cc_start: 0.6993 (OUTLIER) cc_final: 0.6638 (tp) REVERT: T 145 LEU cc_start: 0.7617 (OUTLIER) cc_final: 0.7268 (tp) REVERT: T 211 HIS cc_start: 0.5372 (t-90) cc_final: 0.5126 (t70) REVERT: U 257 GLN cc_start: 0.7302 (mm-40) cc_final: 0.6804 (pm20) REVERT: U 268 LEU cc_start: 0.6726 (OUTLIER) cc_final: 0.6324 (tp) REVERT: U 279 ASP cc_start: 0.7238 (t0) cc_final: 0.6961 (t70) REVERT: U 297 ASN cc_start: 0.8117 (t0) cc_final: 0.7670 (t0) REVERT: V 140 MET cc_start: 0.7563 (tpt) cc_final: 0.6837 (tpt) REVERT: V 206 MET cc_start: 0.7338 (tpp) cc_final: 0.7039 (tpt) REVERT: W 213 GLN cc_start: 0.6088 (mm110) cc_final: 0.4951 (mm110) REVERT: X 284 GLU cc_start: 0.6171 (mm-30) cc_final: 0.5794 (mm-30) REVERT: X 297 ASN cc_start: 0.7545 (t0) cc_final: 0.6974 (t0) REVERT: Y 42 LYS cc_start: 0.4878 (mmtt) cc_final: 0.4125 (mptt) REVERT: Z 104 ASP cc_start: 0.6323 (t0) cc_final: 0.5969 (t0) REVERT: Z 211 MET cc_start: 0.6369 (mtm) cc_final: 0.6121 (mtm) REVERT: Z 284 GLN cc_start: 0.7410 (mp10) cc_final: 0.7050 (mp10) outliers start: 326 outliers final: 207 residues processed: 2778 average time/residue: 0.9325 time to fit residues: 4560.3151 Evaluate side-chains 2525 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 214 poor density : 2311 time to evaluate : 9.608 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1589 ASP Chi-restraints excluded: chain A residue 1823 ASN Chi-restraints excluded: chain A residue 1904 LEU Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 33 LEU Chi-restraints excluded: chain B residue 134 GLU Chi-restraints excluded: chain B residue 184 GLN Chi-restraints excluded: chain B residue 294 LEU Chi-restraints excluded: chain B residue 412 PHE Chi-restraints excluded: chain B residue 445 HIS Chi-restraints excluded: chain C residue 1670 ASP Chi-restraints excluded: chain C residue 1697 CYS Chi-restraints excluded: chain D residue 445 HIS Chi-restraints excluded: chain D residue 467 HIS Chi-restraints excluded: chain E residue 366 VAL Chi-restraints excluded: chain E residue 513 ASP Chi-restraints excluded: chain E residue 541 SER Chi-restraints excluded: chain E residue 595 GLU Chi-restraints excluded: chain E residue 596 HIS Chi-restraints excluded: chain E residue 633 LEU Chi-restraints excluded: chain F residue 67 ASP Chi-restraints excluded: chain G residue 161 TRP Chi-restraints excluded: chain G residue 343 TYR Chi-restraints excluded: chain G residue 407 CYS Chi-restraints excluded: chain G residue 413 LEU Chi-restraints excluded: chain G residue 490 GLU Chi-restraints excluded: chain G residue 491 VAL Chi-restraints excluded: chain G residue 506 ASP Chi-restraints excluded: chain G residue 516 SER Chi-restraints excluded: chain G residue 531 PHE Chi-restraints excluded: chain G residue 559 PHE Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 91 MET Chi-restraints excluded: chain H residue 131 LEU Chi-restraints excluded: chain H residue 224 LEU Chi-restraints excluded: chain H residue 262 THR Chi-restraints excluded: chain H residue 283 ILE Chi-restraints excluded: chain H residue 517 VAL Chi-restraints excluded: chain H residue 524 VAL Chi-restraints excluded: chain H residue 527 ILE Chi-restraints excluded: chain H residue 602 THR Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 646 VAL Chi-restraints excluded: chain H residue 680 VAL Chi-restraints excluded: chain H residue 740 ASN Chi-restraints excluded: chain H residue 845 SER Chi-restraints excluded: chain H residue 869 HIS Chi-restraints excluded: chain H residue 928 LYS Chi-restraints excluded: chain H residue 937 VAL Chi-restraints excluded: chain H residue 1034 LEU Chi-restraints excluded: chain H residue 1047 LEU Chi-restraints excluded: chain H residue 1053 SER Chi-restraints excluded: chain H residue 1064 VAL Chi-restraints excluded: chain H residue 1131 ILE Chi-restraints excluded: chain H residue 1239 LEU Chi-restraints excluded: chain H residue 1318 THR Chi-restraints excluded: chain H residue 1337 LEU Chi-restraints excluded: chain H residue 1356 VAL Chi-restraints excluded: chain I residue 53 ILE Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain I residue 132 SER Chi-restraints excluded: chain I residue 256 ASP Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 437 VAL Chi-restraints excluded: chain I residue 441 ASP Chi-restraints excluded: chain I residue 527 ILE Chi-restraints excluded: chain I residue 602 THR Chi-restraints excluded: chain I residue 640 HIS Chi-restraints excluded: chain I residue 684 VAL Chi-restraints excluded: chain I residue 730 VAL Chi-restraints excluded: chain I residue 769 ASP Chi-restraints excluded: chain I residue 856 MET Chi-restraints excluded: chain I residue 861 VAL Chi-restraints excluded: chain I residue 1002 LEU Chi-restraints excluded: chain I residue 1015 ILE Chi-restraints excluded: chain I residue 1224 THR Chi-restraints excluded: chain I residue 1327 THR Chi-restraints excluded: chain J residue 86 LEU Chi-restraints excluded: chain J residue 130 GLU Chi-restraints excluded: chain J residue 202 LEU Chi-restraints excluded: chain J residue 222 LYS Chi-restraints excluded: chain J residue 322 LEU Chi-restraints excluded: chain J residue 408 THR Chi-restraints excluded: chain J residue 446 LEU Chi-restraints excluded: chain J residue 542 CYS Chi-restraints excluded: chain J residue 584 LEU Chi-restraints excluded: chain J residue 589 ASP Chi-restraints excluded: chain J residue 655 THR Chi-restraints excluded: chain J residue 671 LEU Chi-restraints excluded: chain J residue 748 HIS Chi-restraints excluded: chain J residue 783 VAL Chi-restraints excluded: chain J residue 863 ASP Chi-restraints excluded: chain J residue 883 VAL Chi-restraints excluded: chain J residue 987 LEU Chi-restraints excluded: chain J residue 989 SER Chi-restraints excluded: chain J residue 1002 LEU Chi-restraints excluded: chain J residue 1081 ILE Chi-restraints excluded: chain J residue 1094 THR Chi-restraints excluded: chain J residue 1202 VAL Chi-restraints excluded: chain J residue 1298 ASP Chi-restraints excluded: chain K residue 102 SER Chi-restraints excluded: chain K residue 158 HIS Chi-restraints excluded: chain K residue 201 THR Chi-restraints excluded: chain K residue 230 LEU Chi-restraints excluded: chain K residue 276 THR Chi-restraints excluded: chain K residue 437 VAL Chi-restraints excluded: chain K residue 466 GLU Chi-restraints excluded: chain K residue 787 CYS Chi-restraints excluded: chain K residue 886 VAL Chi-restraints excluded: chain K residue 890 VAL Chi-restraints excluded: chain K residue 911 ILE Chi-restraints excluded: chain K residue 987 LEU Chi-restraints excluded: chain K residue 1019 SER Chi-restraints excluded: chain K residue 1081 ILE Chi-restraints excluded: chain K residue 1117 PHE Chi-restraints excluded: chain K residue 1141 GLN Chi-restraints excluded: chain K residue 1144 ASP Chi-restraints excluded: chain K residue 1164 THR Chi-restraints excluded: chain K residue 1228 THR Chi-restraints excluded: chain K residue 1264 GLN Chi-restraints excluded: chain K residue 1296 ASP Chi-restraints excluded: chain L residue 167 THR Chi-restraints excluded: chain L residue 263 THR Chi-restraints excluded: chain L residue 333 THR Chi-restraints excluded: chain L residue 388 ASN Chi-restraints excluded: chain L residue 437 VAL Chi-restraints excluded: chain L residue 443 VAL Chi-restraints excluded: chain L residue 478 LEU Chi-restraints excluded: chain L residue 524 VAL Chi-restraints excluded: chain L residue 600 THR Chi-restraints excluded: chain L residue 684 VAL Chi-restraints excluded: chain L residue 685 THR Chi-restraints excluded: chain L residue 754 VAL Chi-restraints excluded: chain L residue 783 VAL Chi-restraints excluded: chain L residue 883 VAL Chi-restraints excluded: chain L residue 934 SER Chi-restraints excluded: chain L residue 969 HIS Chi-restraints excluded: chain L residue 987 LEU Chi-restraints excluded: chain L residue 1047 LEU Chi-restraints excluded: chain L residue 1055 THR Chi-restraints excluded: chain L residue 1142 LEU Chi-restraints excluded: chain L residue 1160 ASN Chi-restraints excluded: chain L residue 1207 THR Chi-restraints excluded: chain L residue 1224 THR Chi-restraints excluded: chain L residue 1248 HIS Chi-restraints excluded: chain L residue 1287 LEU Chi-restraints excluded: chain M residue 95 VAL Chi-restraints excluded: chain M residue 126 THR Chi-restraints excluded: chain M residue 146 THR Chi-restraints excluded: chain M residue 167 THR Chi-restraints excluded: chain M residue 224 LEU Chi-restraints excluded: chain M residue 313 VAL Chi-restraints excluded: chain M residue 320 SER Chi-restraints excluded: chain M residue 437 VAL Chi-restraints excluded: chain M residue 478 LEU Chi-restraints excluded: chain M residue 518 VAL Chi-restraints excluded: chain M residue 528 THR Chi-restraints excluded: chain M residue 539 PHE Chi-restraints excluded: chain M residue 613 VAL Chi-restraints excluded: chain M residue 680 VAL Chi-restraints excluded: chain M residue 703 LEU Chi-restraints excluded: chain M residue 798 CYS Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 893 LEU Chi-restraints excluded: chain M residue 913 ARG Chi-restraints excluded: chain M residue 1022 LEU Chi-restraints excluded: chain M residue 1032 PHE Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1081 ILE Chi-restraints excluded: chain M residue 1142 LEU Chi-restraints excluded: chain M residue 1312 GLU Chi-restraints excluded: chain M residue 1318 THR Chi-restraints excluded: chain M residue 1327 THR Chi-restraints excluded: chain N residue 15 ASP Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 45 SER Chi-restraints excluded: chain Q residue 48 THR Chi-restraints excluded: chain Q residue 64 LEU Chi-restraints excluded: chain R residue 62 LEU Chi-restraints excluded: chain T residue 52 VAL Chi-restraints excluded: chain T residue 145 LEU Chi-restraints excluded: chain U residue 8 ILE Chi-restraints excluded: chain U residue 28 VAL Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain U residue 179 ASP Chi-restraints excluded: chain U residue 233 LYS Chi-restraints excluded: chain U residue 268 LEU Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 111 LEU Chi-restraints excluded: chain V residue 190 ASP Chi-restraints excluded: chain V residue 213 GLU Chi-restraints excluded: chain V residue 262 ASP Chi-restraints excluded: chain V residue 275 LEU Chi-restraints excluded: chain V residue 292 ASP Chi-restraints excluded: chain W residue 115 LEU Chi-restraints excluded: chain W residue 126 HIS Chi-restraints excluded: chain W residue 290 VAL Chi-restraints excluded: chain X residue 28 VAL Chi-restraints excluded: chain X residue 73 MET Chi-restraints excluded: chain X residue 124 LEU Chi-restraints excluded: chain X residue 150 LEU Chi-restraints excluded: chain X residue 203 SER Chi-restraints excluded: chain Y residue 21 VAL Chi-restraints excluded: chain Y residue 28 VAL Chi-restraints excluded: chain Y residue 144 LEU Chi-restraints excluded: chain Y residue 195 ILE Chi-restraints excluded: chain Y residue 231 LEU Chi-restraints excluded: chain Z residue 5 PHE Chi-restraints excluded: chain Z residue 24 THR Chi-restraints excluded: chain Z residue 140 VAL Chi-restraints excluded: chain Z residue 148 ILE Chi-restraints excluded: chain Z residue 225 LEU Chi-restraints excluded: chain Z residue 246 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1406 random chunks: chunk 1263 optimal weight: 2.9990 chunk 961 optimal weight: 0.0670 chunk 663 optimal weight: 6.9990 chunk 141 optimal weight: 30.0000 chunk 610 optimal weight: 9.9990 chunk 858 optimal weight: 9.9990 chunk 1283 optimal weight: 10.0000 chunk 1359 optimal weight: 10.0000 chunk 670 optimal weight: 9.9990 chunk 1216 optimal weight: 6.9990 chunk 366 optimal weight: 0.0570 overall best weight: 3.4242 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1678 HIS ** A1800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1828 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2014 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 61 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 331 HIS ** B 492 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C1530 GLN ** E 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 596 HIS F 93 GLN ** G 322 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 618 HIS ** H 945 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H1319 GLN I 59 ASN I 257 ASN ** I 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 618 HIS ** I 708 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 290 HIS J 422 ASN J 438 GLN J 510 ASN ** J 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 620 ASN ** K 915 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 455 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 497 HIS ** L 510 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 526 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 695 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 278 ASN ** M 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 571 HIS M 795 ASN M 889 HIS ** M 903 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 905 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 20 HIS ** T 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 277 GLN V 147 ASN ** W 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 266 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 45 GLN ** Y 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 148 GLN Y 209 ASN Z 18 ASN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7152 moved from start: 0.2404 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 115578 Z= 0.218 Angle : 0.617 12.090 157220 Z= 0.309 Chirality : 0.041 0.236 18061 Planarity : 0.004 0.060 20215 Dihedral : 5.083 85.040 15623 Min Nonbonded Distance : 2.055 Molprobity Statistics. All-atom Clashscore : 12.16 Ramachandran Plot: Outliers : 0.04 % Allowed : 4.29 % Favored : 95.67 % Rotamer: Outliers : 3.69 % Allowed : 17.09 % Favored : 79.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.27 % 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: 0.00 (0.07), residues: 13999 helix: 0.85 (0.07), residues: 5954 sheet: -0.17 (0.13), residues: 1645 loop : -0.70 (0.08), residues: 6400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP I 986 HIS 0.022 0.001 HIS W 126 PHE 0.038 0.002 PHE D 295 TYR 0.035 0.002 TYR B 352 ARG 0.011 0.000 ARG A1594 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27998 Ramachandran restraints generated. 13999 Oldfield, 0 Emsley, 13999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27998 Ramachandran restraints generated. 13999 Oldfield, 0 Emsley, 13999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2874 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 458 poor density : 2416 time to evaluate : 9.727 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1465 THR cc_start: 0.7627 (t) cc_final: 0.7405 (p) REVERT: A 1572 LEU cc_start: 0.8190 (pp) cc_final: 0.7884 (tp) REVERT: A 1843 LYS cc_start: 0.7703 (mmmt) cc_final: 0.7396 (mmmt) REVERT: B 430 PHE cc_start: 0.7692 (t80) cc_final: 0.7399 (t80) REVERT: B 469 TRP cc_start: 0.6634 (t-100) cc_final: 0.6159 (t-100) REVERT: C 1814 MET cc_start: 0.1225 (mmt) cc_final: 0.0929 (mmt) REVERT: C 1858 MET cc_start: 0.5759 (tmm) cc_final: 0.5524 (tmm) REVERT: C 1960 LEU cc_start: 0.6303 (pt) cc_final: 0.5816 (mm) REVERT: C 1993 ARG cc_start: 0.8003 (ptm-80) cc_final: 0.7674 (ptm-80) REVERT: C 2226 GLN cc_start: 0.6892 (tm-30) cc_final: 0.6568 (tm-30) REVERT: D 393 CYS cc_start: 0.7158 (m) cc_final: 0.6553 (t) REVERT: E 595 GLU cc_start: 0.5811 (OUTLIER) cc_final: 0.5418 (pm20) REVERT: H 25 THR cc_start: 0.8695 (p) cc_final: 0.8365 (p) REVERT: H 201 THR cc_start: 0.7626 (OUTLIER) cc_final: 0.7367 (p) REVERT: H 213 SER cc_start: 0.5565 (OUTLIER) cc_final: 0.5337 (t) REVERT: H 1174 LEU cc_start: 0.6829 (mp) cc_final: 0.6505 (mp) REVERT: I 1 MET cc_start: 0.8505 (ppp) cc_final: 0.7064 (ppp) REVERT: I 488 MET cc_start: 0.7084 (mmm) cc_final: 0.5791 (mmm) REVERT: I 915 HIS cc_start: 0.5382 (m90) cc_final: 0.4974 (m170) REVERT: I 1059 ILE cc_start: 0.7439 (pt) cc_final: 0.7185 (pt) REVERT: I 1333 MET cc_start: 0.6278 (tpp) cc_final: 0.6074 (tpp) REVERT: J 110 ARG cc_start: 0.4684 (ttt180) cc_final: 0.4051 (ttt-90) REVERT: J 115 MET cc_start: 0.4702 (ptt) cc_final: 0.3956 (ptt) REVERT: J 795 ASN cc_start: 0.6744 (t0) cc_final: 0.6507 (t0) REVERT: J 855 GLU cc_start: 0.5206 (mm-30) cc_final: 0.4902 (mm-30) REVERT: J 1002 LEU cc_start: 0.7340 (OUTLIER) cc_final: 0.6999 (pt) REVERT: J 1011 MET cc_start: 0.7046 (tpp) cc_final: 0.6729 (ttm) REVERT: J 1146 GLU cc_start: 0.8383 (tp30) cc_final: 0.8123 (tp30) REVERT: J 1217 HIS cc_start: 0.4938 (m170) cc_final: 0.4533 (m170) REVERT: K 157 MET cc_start: 0.6338 (tmm) cc_final: 0.5480 (tmm) REVERT: K 230 LEU cc_start: 0.6211 (OUTLIER) cc_final: 0.5749 (mt) REVERT: K 580 GLU cc_start: 0.7902 (tp30) cc_final: 0.7244 (tt0) REVERT: K 616 LEU cc_start: 0.8663 (OUTLIER) cc_final: 0.8445 (tt) REVERT: K 640 HIS cc_start: 0.6777 (OUTLIER) cc_final: 0.6483 (t-90) REVERT: L 339 LEU cc_start: 0.6864 (mm) cc_final: 0.6480 (mm) REVERT: L 1366 MET cc_start: 0.5959 (tmm) cc_final: 0.5629 (tmm) REVERT: M 325 PHE cc_start: 0.8147 (t80) cc_final: 0.7762 (t80) REVERT: M 466 GLU cc_start: 0.7234 (OUTLIER) cc_final: 0.7008 (mp0) REVERT: M 608 GLU cc_start: 0.6746 (mt-10) cc_final: 0.6502 (mt-10) REVERT: M 760 MET cc_start: 0.5825 (tpp) cc_final: 0.5488 (tpp) REVERT: M 1086 MET cc_start: 0.6732 (mmm) cc_final: 0.6229 (mmp) REVERT: Q 49 ARG cc_start: 0.6845 (tpp80) cc_final: 0.6390 (tpp80) REVERT: Q 56 ASP cc_start: 0.5782 (p0) cc_final: 0.5536 (p0) REVERT: S 62 LEU cc_start: 0.7137 (tp) cc_final: 0.6763 (tp) REVERT: T 145 LEU cc_start: 0.7645 (OUTLIER) cc_final: 0.7302 (tp) REVERT: U 257 GLN cc_start: 0.7355 (mm-40) cc_final: 0.6823 (pm20) REVERT: U 268 LEU cc_start: 0.6781 (OUTLIER) cc_final: 0.6414 (tp) REVERT: U 297 ASN cc_start: 0.7973 (t0) cc_final: 0.7544 (t0) REVERT: V 140 MET cc_start: 0.7570 (tpt) cc_final: 0.6770 (tpt) REVERT: V 206 MET cc_start: 0.7366 (tpp) cc_final: 0.7051 (tpt) REVERT: W 186 TYR cc_start: 0.7393 (m-80) cc_final: 0.6713 (m-10) REVERT: W 213 GLN cc_start: 0.6096 (mm110) cc_final: 0.5742 (mm110) REVERT: X 284 GLU cc_start: 0.6179 (mm-30) cc_final: 0.5744 (mm-30) REVERT: X 297 ASN cc_start: 0.7743 (t0) cc_final: 0.7182 (t0) REVERT: Y 42 LYS cc_start: 0.4582 (mmtt) cc_final: 0.3943 (mptt) REVERT: Y 125 LEU cc_start: 0.8100 (pt) cc_final: 0.7745 (pp) REVERT: Z 104 ASP cc_start: 0.6444 (t0) cc_final: 0.5975 (t0) REVERT: Z 284 GLN cc_start: 0.7327 (mp10) cc_final: 0.6932 (mp10) outliers start: 458 outliers final: 327 residues processed: 2678 average time/residue: 0.9409 time to fit residues: 4468.2944 Evaluate side-chains 2586 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 337 poor density : 2249 time to evaluate : 9.625 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1589 ASP Chi-restraints excluded: chain A residue 1737 THR Chi-restraints excluded: chain A residue 1823 ASN Chi-restraints excluded: chain A residue 1904 LEU Chi-restraints excluded: chain A residue 1916 VAL Chi-restraints excluded: chain A residue 2032 THR Chi-restraints excluded: chain B residue 19 ARG Chi-restraints excluded: chain B residue 33 LEU Chi-restraints excluded: chain B residue 128 LEU Chi-restraints excluded: chain B residue 134 GLU Chi-restraints excluded: chain B residue 184 GLN Chi-restraints excluded: chain B residue 294 LEU Chi-restraints excluded: chain B residue 350 ASP Chi-restraints excluded: chain B residue 412 PHE Chi-restraints excluded: chain C residue 1670 ASP Chi-restraints excluded: chain C residue 1697 CYS Chi-restraints excluded: chain C residue 2014 HIS Chi-restraints excluded: chain D residue 445 HIS Chi-restraints excluded: chain D residue 467 HIS Chi-restraints excluded: chain E residue 366 VAL Chi-restraints excluded: chain E residue 461 THR Chi-restraints excluded: chain E residue 513 ASP Chi-restraints excluded: chain E residue 541 SER Chi-restraints excluded: chain E residue 595 GLU Chi-restraints excluded: chain E residue 596 HIS Chi-restraints excluded: chain E residue 633 LEU Chi-restraints excluded: chain E residue 641 VAL Chi-restraints excluded: chain F residue 12 VAL Chi-restraints excluded: chain F residue 67 ASP Chi-restraints excluded: chain G residue 104 LEU Chi-restraints excluded: chain G residue 161 TRP Chi-restraints excluded: chain G residue 343 TYR Chi-restraints excluded: chain G residue 407 CYS Chi-restraints excluded: chain G residue 413 LEU Chi-restraints excluded: chain G residue 490 GLU Chi-restraints excluded: chain G residue 491 VAL Chi-restraints excluded: chain G residue 516 SER Chi-restraints excluded: chain G residue 520 VAL Chi-restraints excluded: chain G residue 531 PHE Chi-restraints excluded: chain G residue 559 PHE Chi-restraints excluded: chain G residue 572 VAL Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 21 THR Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 91 MET Chi-restraints excluded: chain H residue 131 LEU Chi-restraints excluded: chain H residue 159 THR Chi-restraints excluded: chain H residue 160 VAL Chi-restraints excluded: chain H residue 201 THR Chi-restraints excluded: chain H residue 213 SER Chi-restraints excluded: chain H residue 224 LEU Chi-restraints excluded: chain H residue 262 THR Chi-restraints excluded: chain H residue 283 ILE Chi-restraints excluded: chain H residue 453 VAL Chi-restraints excluded: chain H residue 517 VAL Chi-restraints excluded: chain H residue 524 VAL Chi-restraints excluded: chain H residue 527 ILE Chi-restraints excluded: chain H residue 542 CYS Chi-restraints excluded: chain H residue 602 THR Chi-restraints excluded: chain H residue 610 CYS Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 624 PHE Chi-restraints excluded: chain H residue 646 VAL Chi-restraints excluded: chain H residue 680 VAL Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 740 ASN Chi-restraints excluded: chain H residue 845 SER Chi-restraints excluded: chain H residue 869 HIS Chi-restraints excluded: chain H residue 928 LYS Chi-restraints excluded: chain H residue 937 VAL Chi-restraints excluded: chain H residue 997 THR Chi-restraints excluded: chain H residue 1034 LEU Chi-restraints excluded: chain H residue 1047 LEU Chi-restraints excluded: chain H residue 1053 SER Chi-restraints excluded: chain H residue 1054 CYS Chi-restraints excluded: chain H residue 1064 VAL Chi-restraints excluded: chain H residue 1094 THR Chi-restraints excluded: chain H residue 1096 VAL Chi-restraints excluded: chain H residue 1131 ILE Chi-restraints excluded: chain H residue 1177 THR Chi-restraints excluded: chain H residue 1239 LEU Chi-restraints excluded: chain H residue 1242 VAL Chi-restraints excluded: chain H residue 1318 THR Chi-restraints excluded: chain H residue 1356 VAL Chi-restraints excluded: chain I residue 18 ASP Chi-restraints excluded: chain I residue 20 LEU Chi-restraints excluded: chain I residue 53 ILE Chi-restraints excluded: chain I residue 86 LEU Chi-restraints excluded: chain I residue 132 SER Chi-restraints excluded: chain I residue 159 THR Chi-restraints excluded: chain I residue 256 ASP Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 301 THR Chi-restraints excluded: chain I residue 409 THR Chi-restraints excluded: chain I residue 437 VAL Chi-restraints excluded: chain I residue 441 ASP Chi-restraints excluded: chain I residue 448 THR Chi-restraints excluded: chain I residue 609 LEU Chi-restraints excluded: chain I residue 617 VAL Chi-restraints excluded: chain I residue 625 LEU Chi-restraints excluded: chain I residue 627 ILE Chi-restraints excluded: chain I residue 640 HIS Chi-restraints excluded: chain I residue 684 VAL Chi-restraints excluded: chain I residue 687 ILE Chi-restraints excluded: chain I residue 751 VAL Chi-restraints excluded: chain I residue 769 ASP Chi-restraints excluded: chain I residue 782 LYS Chi-restraints excluded: chain I residue 786 LEU Chi-restraints excluded: chain I residue 856 MET Chi-restraints excluded: chain I residue 867 ASP Chi-restraints excluded: chain I residue 929 THR Chi-restraints excluded: chain I residue 1037 VAL Chi-restraints excluded: chain I residue 1121 VAL Chi-restraints excluded: chain I residue 1133 HIS Chi-restraints excluded: chain I residue 1184 ASN Chi-restraints excluded: chain I residue 1224 THR Chi-restraints excluded: chain I residue 1327 THR Chi-restraints excluded: chain J residue 202 LEU Chi-restraints excluded: chain J residue 222 LYS Chi-restraints excluded: chain J residue 322 LEU Chi-restraints excluded: chain J residue 333 THR Chi-restraints excluded: chain J residue 345 SER Chi-restraints excluded: chain J residue 408 THR Chi-restraints excluded: chain J residue 446 LEU Chi-restraints excluded: chain J residue 449 LEU Chi-restraints excluded: chain J residue 518 VAL Chi-restraints excluded: chain J residue 531 THR Chi-restraints excluded: chain J residue 542 CYS Chi-restraints excluded: chain J residue 589 ASP Chi-restraints excluded: chain J residue 655 THR Chi-restraints excluded: chain J residue 671 LEU Chi-restraints excluded: chain J residue 748 HIS Chi-restraints excluded: chain J residue 783 VAL Chi-restraints excluded: chain J residue 863 ASP Chi-restraints excluded: chain J residue 883 VAL Chi-restraints excluded: chain J residue 900 ASP Chi-restraints excluded: chain J residue 989 SER Chi-restraints excluded: chain J residue 1002 LEU Chi-restraints excluded: chain J residue 1008 LEU Chi-restraints excluded: chain J residue 1052 LYS Chi-restraints excluded: chain J residue 1071 ILE Chi-restraints excluded: chain J residue 1081 ILE Chi-restraints excluded: chain J residue 1099 VAL Chi-restraints excluded: chain J residue 1202 VAL Chi-restraints excluded: chain J residue 1224 THR Chi-restraints excluded: chain J residue 1297 THR Chi-restraints excluded: chain J residue 1298 ASP Chi-restraints excluded: chain K residue 102 SER Chi-restraints excluded: chain K residue 132 SER Chi-restraints excluded: chain K residue 158 HIS Chi-restraints excluded: chain K residue 167 THR Chi-restraints excluded: chain K residue 201 THR Chi-restraints excluded: chain K residue 210 ILE Chi-restraints excluded: chain K residue 230 LEU Chi-restraints excluded: chain K residue 276 THR Chi-restraints excluded: chain K residue 437 VAL Chi-restraints excluded: chain K residue 466 GLU Chi-restraints excluded: chain K residue 478 LEU Chi-restraints excluded: chain K residue 524 VAL Chi-restraints excluded: chain K residue 575 THR Chi-restraints excluded: chain K residue 616 LEU Chi-restraints excluded: chain K residue 640 HIS Chi-restraints excluded: chain K residue 685 THR Chi-restraints excluded: chain K residue 727 MET Chi-restraints excluded: chain K residue 730 VAL Chi-restraints excluded: chain K residue 733 VAL Chi-restraints excluded: chain K residue 787 CYS Chi-restraints excluded: chain K residue 818 LEU Chi-restraints excluded: chain K residue 858 THR Chi-restraints excluded: chain K residue 886 VAL Chi-restraints excluded: chain K residue 890 VAL Chi-restraints excluded: chain K residue 911 ILE Chi-restraints excluded: chain K residue 987 LEU Chi-restraints excluded: chain K residue 1001 VAL Chi-restraints excluded: chain K residue 1019 SER Chi-restraints excluded: chain K residue 1077 VAL Chi-restraints excluded: chain K residue 1081 ILE Chi-restraints excluded: chain K residue 1104 THR Chi-restraints excluded: chain K residue 1141 GLN Chi-restraints excluded: chain K residue 1144 ASP Chi-restraints excluded: chain K residue 1145 THR Chi-restraints excluded: chain K residue 1164 THR Chi-restraints excluded: chain K residue 1228 THR Chi-restraints excluded: chain K residue 1297 THR Chi-restraints excluded: chain K residue 1315 CYS Chi-restraints excluded: chain K residue 1367 LEU Chi-restraints excluded: chain L residue 25 THR Chi-restraints excluded: chain L residue 167 THR Chi-restraints excluded: chain L residue 253 SER Chi-restraints excluded: chain L residue 263 THR Chi-restraints excluded: chain L residue 301 THR Chi-restraints excluded: chain L residue 333 THR Chi-restraints excluded: chain L residue 388 ASN Chi-restraints excluded: chain L residue 437 VAL Chi-restraints excluded: chain L residue 443 VAL Chi-restraints excluded: chain L residue 478 LEU Chi-restraints excluded: chain L residue 524 VAL Chi-restraints excluded: chain L residue 542 CYS Chi-restraints excluded: chain L residue 575 THR Chi-restraints excluded: chain L residue 600 THR Chi-restraints excluded: chain L residue 601 VAL Chi-restraints excluded: chain L residue 625 LEU Chi-restraints excluded: chain L residue 684 VAL Chi-restraints excluded: chain L residue 685 THR Chi-restraints excluded: chain L residue 730 VAL Chi-restraints excluded: chain L residue 779 THR Chi-restraints excluded: chain L residue 783 VAL Chi-restraints excluded: chain L residue 883 VAL Chi-restraints excluded: chain L residue 921 CYS Chi-restraints excluded: chain L residue 934 SER Chi-restraints excluded: chain L residue 969 HIS Chi-restraints excluded: chain L residue 987 LEU Chi-restraints excluded: chain L residue 1002 LEU Chi-restraints excluded: chain L residue 1007 THR Chi-restraints excluded: chain L residue 1047 LEU Chi-restraints excluded: chain L residue 1055 THR Chi-restraints excluded: chain L residue 1142 LEU Chi-restraints excluded: chain L residue 1160 ASN Chi-restraints excluded: chain L residue 1207 THR Chi-restraints excluded: chain L residue 1224 THR Chi-restraints excluded: chain L residue 1248 HIS Chi-restraints excluded: chain L residue 1287 LEU Chi-restraints excluded: chain M residue 95 VAL Chi-restraints excluded: chain M residue 109 SER Chi-restraints excluded: chain M residue 126 THR Chi-restraints excluded: chain M residue 146 THR Chi-restraints excluded: chain M residue 159 THR Chi-restraints excluded: chain M residue 160 VAL Chi-restraints excluded: chain M residue 167 THR Chi-restraints excluded: chain M residue 224 LEU Chi-restraints excluded: chain M residue 262 THR Chi-restraints excluded: chain M residue 265 SER Chi-restraints excluded: chain M residue 313 VAL Chi-restraints excluded: chain M residue 320 SER Chi-restraints excluded: chain M residue 408 THR Chi-restraints excluded: chain M residue 437 VAL Chi-restraints excluded: chain M residue 466 GLU Chi-restraints excluded: chain M residue 478 LEU Chi-restraints excluded: chain M residue 518 VAL Chi-restraints excluded: chain M residue 524 VAL Chi-restraints excluded: chain M residue 528 THR Chi-restraints excluded: chain M residue 539 PHE Chi-restraints excluded: chain M residue 613 VAL Chi-restraints excluded: chain M residue 680 VAL Chi-restraints excluded: chain M residue 703 LEU Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 857 LEU Chi-restraints excluded: chain M residue 893 LEU Chi-restraints excluded: chain M residue 935 LEU Chi-restraints excluded: chain M residue 997 THR Chi-restraints excluded: chain M residue 1022 LEU Chi-restraints excluded: chain M residue 1032 PHE Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1080 ASN Chi-restraints excluded: chain M residue 1081 ILE Chi-restraints excluded: chain M residue 1094 THR Chi-restraints excluded: chain M residue 1099 VAL Chi-restraints excluded: chain M residue 1142 LEU Chi-restraints excluded: chain M residue 1224 THR Chi-restraints excluded: chain M residue 1297 THR Chi-restraints excluded: chain M residue 1312 GLU Chi-restraints excluded: chain M residue 1318 THR Chi-restraints excluded: chain M residue 1327 THR Chi-restraints excluded: chain N residue 15 ASP Chi-restraints excluded: chain O residue 45 SER Chi-restraints excluded: chain O residue 68 VAL Chi-restraints excluded: chain P residue 42 THR Chi-restraints excluded: chain P residue 71 SER Chi-restraints excluded: chain Q residue 48 THR Chi-restraints excluded: chain Q residue 64 LEU Chi-restraints excluded: chain Q residue 68 VAL Chi-restraints excluded: chain R residue 62 LEU Chi-restraints excluded: chain S residue 33 SER Chi-restraints excluded: chain S residue 36 THR Chi-restraints excluded: chain S residue 56 ASP Chi-restraints excluded: chain S residue 67 MET Chi-restraints excluded: chain S residue 68 VAL Chi-restraints excluded: chain T residue 52 VAL Chi-restraints excluded: chain T residue 145 LEU Chi-restraints excluded: chain T residue 274 VAL Chi-restraints excluded: chain U residue 8 ILE Chi-restraints excluded: chain U residue 25 THR Chi-restraints excluded: chain U residue 28 VAL Chi-restraints excluded: chain U residue 69 THR Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 179 ASP Chi-restraints excluded: chain U residue 199 THR Chi-restraints excluded: chain U residue 203 SER Chi-restraints excluded: chain U residue 232 VAL Chi-restraints excluded: chain U residue 233 LYS Chi-restraints excluded: chain U residue 268 LEU Chi-restraints excluded: chain U residue 272 PHE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 82 LEU Chi-restraints excluded: chain V residue 84 HIS Chi-restraints excluded: chain V residue 111 LEU Chi-restraints excluded: chain V residue 127 LEU Chi-restraints excluded: chain V residue 147 ASN Chi-restraints excluded: chain V residue 190 ASP Chi-restraints excluded: chain V residue 230 LEU Chi-restraints excluded: chain V residue 275 LEU Chi-restraints excluded: chain V residue 278 LEU Chi-restraints excluded: chain V residue 292 ASP Chi-restraints excluded: chain W residue 33 ILE Chi-restraints excluded: chain W residue 115 LEU Chi-restraints excluded: chain W residue 120 LEU Chi-restraints excluded: chain W residue 126 HIS Chi-restraints excluded: chain W residue 135 VAL Chi-restraints excluded: chain W residue 290 VAL Chi-restraints excluded: chain X residue 150 LEU Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain X residue 203 SER Chi-restraints excluded: chain X residue 204 MET Chi-restraints excluded: chain X residue 231 LEU Chi-restraints excluded: chain X residue 281 LEU Chi-restraints excluded: chain X residue 302 CYS Chi-restraints excluded: chain Y residue 21 VAL Chi-restraints excluded: chain Y residue 144 LEU Chi-restraints excluded: chain Y residue 195 ILE Chi-restraints excluded: chain Y residue 209 ASN Chi-restraints excluded: chain Y residue 231 LEU Chi-restraints excluded: chain Y residue 239 MET Chi-restraints excluded: chain Y residue 285 GLN Chi-restraints excluded: chain Z residue 5 PHE Chi-restraints excluded: chain Z residue 24 THR Chi-restraints excluded: chain Z residue 29 VAL Chi-restraints excluded: chain Z residue 130 VAL Chi-restraints excluded: chain Z residue 140 VAL Chi-restraints excluded: chain Z residue 145 VAL Chi-restraints excluded: chain Z residue 148 ILE Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 225 LEU Chi-restraints excluded: chain Z residue 246 ASP Chi-restraints excluded: chain Z residue 276 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1406 random chunks: chunk 1131 optimal weight: 9.9990 chunk 771 optimal weight: 7.9990 chunk 19 optimal weight: 9.9990 chunk 1011 optimal weight: 0.5980 chunk 560 optimal weight: 0.8980 chunk 1159 optimal weight: 8.9990 chunk 939 optimal weight: 0.0670 chunk 1 optimal weight: 20.0000 chunk 693 optimal weight: 9.9990 chunk 1219 optimal weight: 5.9990 chunk 342 optimal weight: 8.9990 overall best weight: 3.1122 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1678 HIS ** A1800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1823 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2014 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 61 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 492 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1886 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 596 HIS F 93 GLN ** G 322 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 541 HIS H 571 HIS ** H 711 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 849 GLN H1082 ASN ** H1264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H1319 GLN ** I 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 708 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 726 ASN I 903 GLN ** I1230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 290 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 422 ASN ** J 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J1353 ASN ** K 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 618 HIS ** K 915 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 455 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 526 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 695 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 484 GLN ** M 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 541 HIS ** M 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 889 HIS ** M 903 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 905 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 915 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 23 ASN ** T 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 126 HIS W 213 GLN W 249 GLN ** X 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 277 GLN Y 36 GLN ** Y 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 18 ASN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7147 moved from start: 0.2594 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 115578 Z= 0.208 Angle : 0.610 11.814 157220 Z= 0.304 Chirality : 0.041 0.356 18061 Planarity : 0.004 0.068 20215 Dihedral : 4.999 86.345 15623 Min Nonbonded Distance : 2.051 Molprobity Statistics. All-atom Clashscore : 12.35 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.18 % Favored : 95.79 % Rotamer: Outliers : 3.77 % Allowed : 18.54 % Favored : 77.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.27 % 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: 0.05 (0.07), residues: 13999 helix: 0.89 (0.07), residues: 5939 sheet: -0.17 (0.13), residues: 1636 loop : -0.67 (0.08), residues: 6424 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP I 986 HIS 0.016 0.001 HIS K 451 PHE 0.034 0.001 PHE D 295 TYR 0.038 0.001 TYR J1244 ARG 0.010 0.000 ARG H1316 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27998 Ramachandran restraints generated. 13999 Oldfield, 0 Emsley, 13999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27998 Ramachandran restraints generated. 13999 Oldfield, 0 Emsley, 13999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2857 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 468 poor density : 2389 time to evaluate : 9.856 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: A 1465 THR cc_start: 0.7631 (t) cc_final: 0.7425 (p) REVERT: A 1572 LEU cc_start: 0.8230 (pp) cc_final: 0.7896 (tp) REVERT: A 1843 LYS cc_start: 0.7820 (mmmt) cc_final: 0.7584 (mmmt) REVERT: B 469 TRP cc_start: 0.6630 (t-100) cc_final: 0.6135 (t-100) REVERT: C 1814 MET cc_start: 0.1013 (mmt) cc_final: 0.0703 (mmt) REVERT: C 1960 LEU cc_start: 0.6270 (pt) cc_final: 0.5846 (mm) REVERT: C 2226 GLN cc_start: 0.6893 (tm-30) cc_final: 0.6551 (tm-30) REVERT: D 220 MET cc_start: 0.3074 (OUTLIER) cc_final: 0.2762 (tpp) REVERT: D 393 CYS cc_start: 0.7155 (m) cc_final: 0.6532 (t) REVERT: D 432 MET cc_start: 0.1338 (ppp) cc_final: 0.0963 (ppp) REVERT: E 595 GLU cc_start: 0.5996 (OUTLIER) cc_final: 0.5739 (pm20) REVERT: H 25 THR cc_start: 0.8717 (p) cc_final: 0.8403 (p) REVERT: H 201 THR cc_start: 0.7553 (OUTLIER) cc_final: 0.7326 (p) REVERT: H 355 LEU cc_start: 0.7788 (OUTLIER) cc_final: 0.7363 (pp) REVERT: I 1 MET cc_start: 0.8620 (ppp) cc_final: 0.7078 (ppp) REVERT: I 488 MET cc_start: 0.7124 (mmm) cc_final: 0.5696 (mmm) REVERT: I 915 HIS cc_start: 0.5273 (m90) cc_final: 0.4873 (m170) REVERT: I 1059 ILE cc_start: 0.7579 (pt) cc_final: 0.7284 (pt) REVERT: I 1333 MET cc_start: 0.6277 (tpp) cc_final: 0.6069 (tpp) REVERT: J 110 ARG cc_start: 0.4548 (ttt180) cc_final: 0.3904 (ttt-90) REVERT: J 115 MET cc_start: 0.4752 (ptt) cc_final: 0.3883 (ptt) REVERT: J 795 ASN cc_start: 0.6737 (t0) cc_final: 0.6500 (t0) REVERT: J 1002 LEU cc_start: 0.7326 (OUTLIER) cc_final: 0.7030 (pt) REVERT: J 1011 MET cc_start: 0.7097 (tpp) cc_final: 0.6856 (ttm) REVERT: J 1146 GLU cc_start: 0.8388 (tp30) cc_final: 0.8134 (tp30) REVERT: J 1180 THR cc_start: 0.7802 (m) cc_final: 0.7545 (m) REVERT: K 157 MET cc_start: 0.6347 (tmm) cc_final: 0.5443 (tmm) REVERT: K 324 ASP cc_start: 0.6316 (t0) cc_final: 0.6074 (t0) REVERT: K 580 GLU cc_start: 0.7708 (tp30) cc_final: 0.6929 (tt0) REVERT: K 640 HIS cc_start: 0.6766 (OUTLIER) cc_final: 0.6497 (t-90) REVERT: K 813 TYR cc_start: 0.7425 (t80) cc_final: 0.7113 (t80) REVERT: K 1186 PHE cc_start: 0.5814 (m-10) cc_final: 0.5597 (m-10) REVERT: L 186 LYS cc_start: 0.7701 (ttmt) cc_final: 0.7499 (ttmt) REVERT: L 339 LEU cc_start: 0.6821 (mm) cc_final: 0.6524 (mm) REVERT: M 39 TYR cc_start: 0.6657 (m-80) cc_final: 0.6437 (m-80) REVERT: M 325 PHE cc_start: 0.8135 (t80) cc_final: 0.7786 (t80) REVERT: M 369 MET cc_start: 0.7975 (tpp) cc_final: 0.6732 (mtp) REVERT: M 466 GLU cc_start: 0.7218 (OUTLIER) cc_final: 0.7001 (mp0) REVERT: M 760 MET cc_start: 0.5801 (tpp) cc_final: 0.5433 (tpp) REVERT: M 1205 TYR cc_start: 0.6126 (m-10) cc_final: 0.5851 (m-10) REVERT: Q 49 ARG cc_start: 0.6635 (tpp80) cc_final: 0.6184 (tpp80) REVERT: Q 56 ASP cc_start: 0.5772 (p0) cc_final: 0.5549 (p0) REVERT: S 62 LEU cc_start: 0.7356 (tp) cc_final: 0.6968 (tp) REVERT: T 145 LEU cc_start: 0.7642 (OUTLIER) cc_final: 0.7299 (tp) REVERT: U 257 GLN cc_start: 0.7098 (mm-40) cc_final: 0.6696 (pm20) REVERT: U 268 LEU cc_start: 0.6619 (OUTLIER) cc_final: 0.6203 (tp) REVERT: V 140 MET cc_start: 0.7550 (tpt) cc_final: 0.6797 (tpt) REVERT: V 206 MET cc_start: 0.7173 (tpp) cc_final: 0.6915 (tpt) REVERT: W 56 LEU cc_start: 0.8179 (mt) cc_final: 0.7848 (mp) REVERT: W 186 TYR cc_start: 0.7132 (m-80) cc_final: 0.6425 (m-10) REVERT: X 284 GLU cc_start: 0.6156 (mm-30) cc_final: 0.5678 (mm-30) REVERT: X 297 ASN cc_start: 0.7769 (t0) cc_final: 0.7187 (t0) REVERT: Y 42 LYS cc_start: 0.4679 (mmtt) cc_final: 0.4031 (mptt) REVERT: Y 238 LEU cc_start: 0.7532 (tp) cc_final: 0.7317 (tp) REVERT: Z 104 ASP cc_start: 0.6469 (t0) cc_final: 0.5999 (t0) REVERT: Z 284 GLN cc_start: 0.7422 (mp10) cc_final: 0.7038 (mp10) outliers start: 468 outliers final: 351 residues processed: 2651 average time/residue: 0.9376 time to fit residues: 4376.7962 Evaluate side-chains 2622 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 360 poor density : 2262 time to evaluate : 9.604 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1589 ASP Chi-restraints excluded: chain A residue 1823 ASN Chi-restraints excluded: chain A residue 1904 LEU Chi-restraints excluded: chain A residue 1916 VAL Chi-restraints excluded: chain A residue 2032 THR Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 33 LEU Chi-restraints excluded: chain B residue 113 LEU Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 134 GLU Chi-restraints excluded: chain B residue 294 LEU Chi-restraints excluded: chain B residue 350 ASP Chi-restraints excluded: chain B residue 412 PHE Chi-restraints excluded: chain C residue 1670 ASP Chi-restraints excluded: chain C residue 1697 CYS Chi-restraints excluded: chain C residue 1828 GLN Chi-restraints excluded: chain C residue 1883 THR Chi-restraints excluded: chain C residue 2014 HIS Chi-restraints excluded: chain D residue 65 VAL Chi-restraints excluded: chain D residue 220 MET Chi-restraints excluded: chain D residue 445 HIS Chi-restraints excluded: chain D residue 467 HIS Chi-restraints excluded: chain E residue 365 HIS Chi-restraints excluded: chain E residue 366 VAL Chi-restraints excluded: chain E residue 461 THR Chi-restraints excluded: chain E residue 513 ASP Chi-restraints excluded: chain E residue 541 SER Chi-restraints excluded: chain E residue 595 GLU Chi-restraints excluded: chain E residue 596 HIS Chi-restraints excluded: chain E residue 633 LEU Chi-restraints excluded: chain E residue 641 VAL Chi-restraints excluded: chain F residue 12 VAL Chi-restraints excluded: chain F residue 63 GLN Chi-restraints excluded: chain F residue 67 ASP Chi-restraints excluded: chain G residue 21 LEU Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 104 LEU Chi-restraints excluded: chain G residue 115 THR Chi-restraints excluded: chain G residue 161 TRP Chi-restraints excluded: chain G residue 171 GLU Chi-restraints excluded: chain G residue 336 TRP Chi-restraints excluded: chain G residue 341 LEU Chi-restraints excluded: chain G residue 343 TYR Chi-restraints excluded: chain G residue 407 CYS Chi-restraints excluded: chain G residue 413 LEU Chi-restraints excluded: chain G residue 490 GLU Chi-restraints excluded: chain G residue 491 VAL Chi-restraints excluded: chain G residue 516 SER Chi-restraints excluded: chain G residue 520 VAL Chi-restraints excluded: chain G residue 529 LEU Chi-restraints excluded: chain G residue 531 PHE Chi-restraints excluded: chain G residue 559 PHE Chi-restraints excluded: chain G residue 572 VAL Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 21 THR Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 91 MET Chi-restraints excluded: chain H residue 131 LEU Chi-restraints excluded: chain H residue 160 VAL Chi-restraints excluded: chain H residue 201 THR Chi-restraints excluded: chain H residue 224 LEU Chi-restraints excluded: chain H residue 262 THR Chi-restraints excluded: chain H residue 283 ILE Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 437 VAL Chi-restraints excluded: chain H residue 517 VAL Chi-restraints excluded: chain H residue 524 VAL Chi-restraints excluded: chain H residue 527 ILE Chi-restraints excluded: chain H residue 542 CYS Chi-restraints excluded: chain H residue 602 THR Chi-restraints excluded: chain H residue 610 CYS Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 646 VAL Chi-restraints excluded: chain H residue 680 VAL Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 710 LEU Chi-restraints excluded: chain H residue 740 ASN Chi-restraints excluded: chain H residue 845 SER Chi-restraints excluded: chain H residue 869 HIS Chi-restraints excluded: chain H residue 923 VAL Chi-restraints excluded: chain H residue 928 LYS Chi-restraints excluded: chain H residue 937 VAL Chi-restraints excluded: chain H residue 997 THR Chi-restraints excluded: chain H residue 1034 LEU Chi-restraints excluded: chain H residue 1047 LEU Chi-restraints excluded: chain H residue 1053 SER Chi-restraints excluded: chain H residue 1054 CYS Chi-restraints excluded: chain H residue 1064 VAL Chi-restraints excluded: chain H residue 1096 VAL Chi-restraints excluded: chain H residue 1242 VAL Chi-restraints excluded: chain H residue 1318 THR Chi-restraints excluded: chain H residue 1349 THR Chi-restraints excluded: chain H residue 1356 VAL Chi-restraints excluded: chain I residue 18 ASP Chi-restraints excluded: chain I residue 20 LEU Chi-restraints excluded: chain I residue 108 THR Chi-restraints excluded: chain I residue 132 SER Chi-restraints excluded: chain I residue 159 THR Chi-restraints excluded: chain I residue 256 ASP Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 301 THR Chi-restraints excluded: chain I residue 313 VAL Chi-restraints excluded: chain I residue 409 THR Chi-restraints excluded: chain I residue 437 VAL Chi-restraints excluded: chain I residue 441 ASP Chi-restraints excluded: chain I residue 448 THR Chi-restraints excluded: chain I residue 517 VAL Chi-restraints excluded: chain I residue 542 CYS Chi-restraints excluded: chain I residue 617 VAL Chi-restraints excluded: chain I residue 627 ILE Chi-restraints excluded: chain I residue 640 HIS Chi-restraints excluded: chain I residue 684 VAL Chi-restraints excluded: chain I residue 687 ILE Chi-restraints excluded: chain I residue 730 VAL Chi-restraints excluded: chain I residue 769 ASP Chi-restraints excluded: chain I residue 782 LYS Chi-restraints excluded: chain I residue 856 MET Chi-restraints excluded: chain I residue 873 LEU Chi-restraints excluded: chain I residue 917 LEU Chi-restraints excluded: chain I residue 929 THR Chi-restraints excluded: chain I residue 1037 VAL Chi-restraints excluded: chain I residue 1133 HIS Chi-restraints excluded: chain I residue 1177 THR Chi-restraints excluded: chain I residue 1224 THR Chi-restraints excluded: chain I residue 1327 THR Chi-restraints excluded: chain J residue 53 ILE Chi-restraints excluded: chain J residue 126 THR Chi-restraints excluded: chain J residue 176 ILE Chi-restraints excluded: chain J residue 202 LEU Chi-restraints excluded: chain J residue 322 LEU Chi-restraints excluded: chain J residue 333 THR Chi-restraints excluded: chain J residue 408 THR Chi-restraints excluded: chain J residue 426 THR Chi-restraints excluded: chain J residue 449 LEU Chi-restraints excluded: chain J residue 517 VAL Chi-restraints excluded: chain J residue 518 VAL Chi-restraints excluded: chain J residue 524 VAL Chi-restraints excluded: chain J residue 531 THR Chi-restraints excluded: chain J residue 542 CYS Chi-restraints excluded: chain J residue 589 ASP Chi-restraints excluded: chain J residue 655 THR Chi-restraints excluded: chain J residue 671 LEU Chi-restraints excluded: chain J residue 748 HIS Chi-restraints excluded: chain J residue 798 CYS Chi-restraints excluded: chain J residue 863 ASP Chi-restraints excluded: chain J residue 883 VAL Chi-restraints excluded: chain J residue 900 ASP Chi-restraints excluded: chain J residue 987 LEU Chi-restraints excluded: chain J residue 989 SER Chi-restraints excluded: chain J residue 1002 LEU Chi-restraints excluded: chain J residue 1008 LEU Chi-restraints excluded: chain J residue 1052 LYS Chi-restraints excluded: chain J residue 1071 ILE Chi-restraints excluded: chain J residue 1081 ILE Chi-restraints excluded: chain J residue 1099 VAL Chi-restraints excluded: chain J residue 1102 VAL Chi-restraints excluded: chain J residue 1215 TYR Chi-restraints excluded: chain J residue 1224 THR Chi-restraints excluded: chain J residue 1297 THR Chi-restraints excluded: chain J residue 1298 ASP Chi-restraints excluded: chain K residue 102 SER Chi-restraints excluded: chain K residue 108 THR Chi-restraints excluded: chain K residue 132 SER Chi-restraints excluded: chain K residue 158 HIS Chi-restraints excluded: chain K residue 167 THR Chi-restraints excluded: chain K residue 201 THR Chi-restraints excluded: chain K residue 210 ILE Chi-restraints excluded: chain K residue 230 LEU Chi-restraints excluded: chain K residue 276 THR Chi-restraints excluded: chain K residue 427 THR Chi-restraints excluded: chain K residue 437 VAL Chi-restraints excluded: chain K residue 466 GLU Chi-restraints excluded: chain K residue 478 LEU Chi-restraints excluded: chain K residue 524 VAL Chi-restraints excluded: chain K residue 557 VAL Chi-restraints excluded: chain K residue 575 THR Chi-restraints excluded: chain K residue 640 HIS Chi-restraints excluded: chain K residue 678 VAL Chi-restraints excluded: chain K residue 685 THR Chi-restraints excluded: chain K residue 730 VAL Chi-restraints excluded: chain K residue 733 VAL Chi-restraints excluded: chain K residue 740 ASN Chi-restraints excluded: chain K residue 787 CYS Chi-restraints excluded: chain K residue 818 LEU Chi-restraints excluded: chain K residue 858 THR Chi-restraints excluded: chain K residue 861 VAL Chi-restraints excluded: chain K residue 886 VAL Chi-restraints excluded: chain K residue 890 VAL Chi-restraints excluded: chain K residue 987 LEU Chi-restraints excluded: chain K residue 1001 VAL Chi-restraints excluded: chain K residue 1007 THR Chi-restraints excluded: chain K residue 1019 SER Chi-restraints excluded: chain K residue 1077 VAL Chi-restraints excluded: chain K residue 1081 ILE Chi-restraints excluded: chain K residue 1104 THR Chi-restraints excluded: chain K residue 1141 GLN Chi-restraints excluded: chain K residue 1144 ASP Chi-restraints excluded: chain K residue 1145 THR Chi-restraints excluded: chain K residue 1151 LEU Chi-restraints excluded: chain K residue 1164 THR Chi-restraints excluded: chain K residue 1228 THR Chi-restraints excluded: chain K residue 1297 THR Chi-restraints excluded: chain K residue 1328 THR Chi-restraints excluded: chain K residue 1367 LEU Chi-restraints excluded: chain L residue 25 THR Chi-restraints excluded: chain L residue 167 THR Chi-restraints excluded: chain L residue 224 LEU Chi-restraints excluded: chain L residue 263 THR Chi-restraints excluded: chain L residue 301 THR Chi-restraints excluded: chain L residue 333 THR Chi-restraints excluded: chain L residue 355 LEU Chi-restraints excluded: chain L residue 388 ASN Chi-restraints excluded: chain L residue 437 VAL Chi-restraints excluded: chain L residue 443 VAL Chi-restraints excluded: chain L residue 478 LEU Chi-restraints excluded: chain L residue 524 VAL Chi-restraints excluded: chain L residue 542 CYS Chi-restraints excluded: chain L residue 575 THR Chi-restraints excluded: chain L residue 600 THR Chi-restraints excluded: chain L residue 601 VAL Chi-restraints excluded: chain L residue 625 LEU Chi-restraints excluded: chain L residue 684 VAL Chi-restraints excluded: chain L residue 685 THR Chi-restraints excluded: chain L residue 730 VAL Chi-restraints excluded: chain L residue 754 VAL Chi-restraints excluded: chain L residue 763 ASP Chi-restraints excluded: chain L residue 779 THR Chi-restraints excluded: chain L residue 783 VAL Chi-restraints excluded: chain L residue 876 CYS Chi-restraints excluded: chain L residue 883 VAL Chi-restraints excluded: chain L residue 921 CYS Chi-restraints excluded: chain L residue 934 SER Chi-restraints excluded: chain L residue 969 HIS Chi-restraints excluded: chain L residue 987 LEU Chi-restraints excluded: chain L residue 1002 LEU Chi-restraints excluded: chain L residue 1007 THR Chi-restraints excluded: chain L residue 1047 LEU Chi-restraints excluded: chain L residue 1055 THR Chi-restraints excluded: chain L residue 1160 ASN Chi-restraints excluded: chain L residue 1183 VAL Chi-restraints excluded: chain L residue 1207 THR Chi-restraints excluded: chain L residue 1223 GLN Chi-restraints excluded: chain L residue 1224 THR Chi-restraints excluded: chain L residue 1248 HIS Chi-restraints excluded: chain L residue 1283 ASP Chi-restraints excluded: chain L residue 1287 LEU Chi-restraints excluded: chain L residue 1358 GLU Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 95 VAL Chi-restraints excluded: chain M residue 109 SER Chi-restraints excluded: chain M residue 126 THR Chi-restraints excluded: chain M residue 146 THR Chi-restraints excluded: chain M residue 159 THR Chi-restraints excluded: chain M residue 167 THR Chi-restraints excluded: chain M residue 202 LEU Chi-restraints excluded: chain M residue 224 LEU Chi-restraints excluded: chain M residue 233 THR Chi-restraints excluded: chain M residue 236 ARG Chi-restraints excluded: chain M residue 265 SER Chi-restraints excluded: chain M residue 313 VAL Chi-restraints excluded: chain M residue 320 SER Chi-restraints excluded: chain M residue 408 THR Chi-restraints excluded: chain M residue 437 VAL Chi-restraints excluded: chain M residue 466 GLU Chi-restraints excluded: chain M residue 478 LEU Chi-restraints excluded: chain M residue 518 VAL Chi-restraints excluded: chain M residue 524 VAL Chi-restraints excluded: chain M residue 528 THR Chi-restraints excluded: chain M residue 539 PHE Chi-restraints excluded: chain M residue 613 VAL Chi-restraints excluded: chain M residue 680 VAL Chi-restraints excluded: chain M residue 703 LEU Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 802 LEU Chi-restraints excluded: chain M residue 893 LEU Chi-restraints excluded: chain M residue 935 LEU Chi-restraints excluded: chain M residue 997 THR Chi-restraints excluded: chain M residue 1022 LEU Chi-restraints excluded: chain M residue 1032 PHE Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1080 ASN Chi-restraints excluded: chain M residue 1081 ILE Chi-restraints excluded: chain M residue 1094 THR Chi-restraints excluded: chain M residue 1099 VAL Chi-restraints excluded: chain M residue 1142 LEU Chi-restraints excluded: chain M residue 1224 THR Chi-restraints excluded: chain M residue 1297 THR Chi-restraints excluded: chain M residue 1312 GLU Chi-restraints excluded: chain M residue 1318 THR Chi-restraints excluded: chain M residue 1327 THR Chi-restraints excluded: chain N residue 15 ASP Chi-restraints excluded: chain N residue 50 MET Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 45 SER Chi-restraints excluded: chain O residue 68 VAL Chi-restraints excluded: chain P residue 71 SER Chi-restraints excluded: chain Q residue 48 THR Chi-restraints excluded: chain Q residue 68 VAL Chi-restraints excluded: chain R residue 62 LEU Chi-restraints excluded: chain S residue 33 SER Chi-restraints excluded: chain S residue 36 THR Chi-restraints excluded: chain S residue 39 VAL Chi-restraints excluded: chain S residue 56 ASP Chi-restraints excluded: chain S residue 67 MET Chi-restraints excluded: chain S residue 68 VAL Chi-restraints excluded: chain T residue 52 VAL Chi-restraints excluded: chain T residue 145 LEU Chi-restraints excluded: chain T residue 265 VAL Chi-restraints excluded: chain T residue 274 VAL Chi-restraints excluded: chain U residue 8 ILE Chi-restraints excluded: chain U residue 28 VAL Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain U residue 76 VAL Chi-restraints excluded: chain U residue 179 ASP Chi-restraints excluded: chain U residue 199 THR Chi-restraints excluded: chain U residue 203 SER Chi-restraints excluded: chain U residue 233 LYS Chi-restraints excluded: chain U residue 238 LEU Chi-restraints excluded: chain U residue 268 LEU Chi-restraints excluded: chain U residue 272 PHE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 82 LEU Chi-restraints excluded: chain V residue 84 HIS Chi-restraints excluded: chain V residue 111 LEU Chi-restraints excluded: chain V residue 127 LEU Chi-restraints excluded: chain V residue 173 GLN Chi-restraints excluded: chain V residue 190 ASP Chi-restraints excluded: chain V residue 230 LEU Chi-restraints excluded: chain V residue 262 ASP Chi-restraints excluded: chain V residue 275 LEU Chi-restraints excluded: chain V residue 278 LEU Chi-restraints excluded: chain V residue 292 ASP Chi-restraints excluded: chain V residue 302 CYS Chi-restraints excluded: chain W residue 135 VAL Chi-restraints excluded: chain X residue 73 MET Chi-restraints excluded: chain X residue 125 LEU Chi-restraints excluded: chain X residue 150 LEU Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain X residue 203 SER Chi-restraints excluded: chain X residue 302 CYS Chi-restraints excluded: chain Y residue 21 VAL Chi-restraints excluded: chain Y residue 144 LEU Chi-restraints excluded: chain Y residue 159 ASP Chi-restraints excluded: chain Y residue 195 ILE Chi-restraints excluded: chain Y residue 231 LEU Chi-restraints excluded: chain Y residue 262 ASP Chi-restraints excluded: chain Y residue 285 GLN Chi-restraints excluded: chain Z residue 5 PHE Chi-restraints excluded: chain Z residue 24 THR Chi-restraints excluded: chain Z residue 29 VAL Chi-restraints excluded: chain Z residue 130 VAL Chi-restraints excluded: chain Z residue 140 VAL Chi-restraints excluded: chain Z residue 145 VAL Chi-restraints excluded: chain Z residue 148 ILE Chi-restraints excluded: chain Z residue 225 LEU Chi-restraints excluded: chain Z residue 246 ASP Chi-restraints excluded: chain Z residue 276 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1406 random chunks: chunk 457 optimal weight: 30.0000 chunk 1223 optimal weight: 10.0000 chunk 268 optimal weight: 50.0000 chunk 797 optimal weight: 0.9990 chunk 335 optimal weight: 4.9990 chunk 1360 optimal weight: 0.8980 chunk 1129 optimal weight: 5.9990 chunk 629 optimal weight: 8.9990 chunk 113 optimal weight: 9.9990 chunk 449 optimal weight: 40.0000 chunk 714 optimal weight: 20.0000 overall best weight: 4.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1605 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1678 HIS ** A1800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1823 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2014 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 61 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 492 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1827 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1886 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1940 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 93 GLN F 593 HIS ** G 322 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 484 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 81 HIS ** H 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 711 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H1319 GLN I 208 ASN ** I 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 541 HIS I 618 HIS ** I 708 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 713 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 748 HIS ** I1029 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 290 HIS J 422 ASN J 510 ASN ** J 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 643 GLN ** J 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 915 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 484 GLN ** K 915 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 510 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 526 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 695 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 484 GLN ** M 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 889 HIS ** M 903 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 905 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 147 ASN ** W 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 213 GLN ** X 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 18 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7186 moved from start: 0.2803 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 115578 Z= 0.250 Angle : 0.635 11.922 157220 Z= 0.316 Chirality : 0.042 0.466 18061 Planarity : 0.004 0.058 20215 Dihedral : 5.014 88.161 15621 Min Nonbonded Distance : 2.044 Molprobity Statistics. All-atom Clashscore : 13.00 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.66 % Favored : 95.31 % Rotamer: Outliers : 4.35 % Allowed : 19.08 % Favored : 76.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.27 % 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: -0.05 (0.07), residues: 13999 helix: 0.84 (0.07), residues: 5974 sheet: -0.24 (0.13), residues: 1623 loop : -0.75 (0.08), residues: 6402 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.001 TRP I 4 HIS 0.017 0.001 HIS E 596 PHE 0.040 0.002 PHE D 295 TYR 0.031 0.002 TYR L 813 ARG 0.009 0.000 ARG H1316 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27998 Ramachandran restraints generated. 13999 Oldfield, 0 Emsley, 13999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27998 Ramachandran restraints generated. 13999 Oldfield, 0 Emsley, 13999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2893 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 539 poor density : 2354 time to evaluate : 9.723 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1913 MET cc_start: 0.1601 (mpp) cc_final: 0.1194 (mpp) REVERT: B 469 TRP cc_start: 0.6431 (t-100) cc_final: 0.5994 (t-100) REVERT: C 1610 TYR cc_start: 0.2162 (m-80) cc_final: 0.1941 (m-80) REVERT: C 1814 MET cc_start: 0.1097 (mmt) cc_final: 0.0714 (mmt) REVERT: C 2226 GLN cc_start: 0.6924 (tm-30) cc_final: 0.6561 (tm-30) REVERT: D 220 MET cc_start: 0.3076 (tpp) cc_final: 0.2764 (tpp) REVERT: D 393 CYS cc_start: 0.7137 (m) cc_final: 0.6421 (t) REVERT: E 629 TYR cc_start: 0.7141 (m-80) cc_final: 0.6775 (m-80) REVERT: F 593 HIS cc_start: -0.0026 (OUTLIER) cc_final: -0.1465 (m170) REVERT: H 25 THR cc_start: 0.8699 (OUTLIER) cc_final: 0.8388 (p) REVERT: H 201 THR cc_start: 0.7626 (OUTLIER) cc_final: 0.7388 (p) REVERT: H 213 SER cc_start: 0.5636 (OUTLIER) cc_final: 0.5358 (t) REVERT: H 355 LEU cc_start: 0.7838 (OUTLIER) cc_final: 0.7435 (pp) REVERT: H 429 TYR cc_start: 0.6680 (m-10) cc_final: 0.6387 (m-80) REVERT: H 488 MET cc_start: 0.6138 (mmm) cc_final: 0.5936 (mmm) REVERT: H 993 ARG cc_start: 0.7202 (mmm-85) cc_final: 0.6984 (tpt170) REVERT: H 1028 ILE cc_start: 0.7654 (mm) cc_final: 0.7218 (mm) REVERT: I 1 MET cc_start: 0.8502 (ppp) cc_final: 0.7425 (ppp) REVERT: I 915 HIS cc_start: 0.5394 (m90) cc_final: 0.5097 (m170) REVERT: I 1011 MET cc_start: 0.7211 (tpp) cc_final: 0.6997 (tpt) REVERT: I 1059 ILE cc_start: 0.7677 (pt) cc_final: 0.7375 (pt) REVERT: J 110 ARG cc_start: 0.4455 (ttt180) cc_final: 0.3737 (ttt-90) REVERT: J 115 MET cc_start: 0.4909 (ptt) cc_final: 0.3901 (ptt) REVERT: J 369 MET cc_start: 0.7161 (tpp) cc_final: 0.6912 (tpp) REVERT: J 371 ASN cc_start: 0.7956 (p0) cc_final: 0.7308 (p0) REVERT: J 462 GLN cc_start: 0.6701 (tp40) cc_final: 0.6465 (tp-100) REVERT: J 466 GLU cc_start: 0.6973 (mm-30) cc_final: 0.6494 (mm-30) REVERT: J 795 ASN cc_start: 0.6860 (t0) cc_final: 0.6515 (t0) REVERT: J 1002 LEU cc_start: 0.7514 (OUTLIER) cc_final: 0.7191 (pt) REVERT: J 1146 GLU cc_start: 0.8399 (tp30) cc_final: 0.8154 (tp30) REVERT: J 1180 THR cc_start: 0.7829 (m) cc_final: 0.7599 (m) REVERT: K 157 MET cc_start: 0.6300 (tmm) cc_final: 0.5321 (tmm) REVERT: K 324 ASP cc_start: 0.6536 (t0) cc_final: 0.6257 (t0) REVERT: K 339 LEU cc_start: 0.6139 (mm) cc_final: 0.5926 (mm) REVERT: K 405 ARG cc_start: 0.6565 (mpt-90) cc_final: 0.6250 (mmt-90) REVERT: K 640 HIS cc_start: 0.6919 (OUTLIER) cc_final: 0.6631 (t-90) REVERT: K 1228 THR cc_start: 0.6762 (OUTLIER) cc_final: 0.6354 (t) REVERT: L 186 LYS cc_start: 0.7560 (ttmt) cc_final: 0.7323 (ttmt) REVERT: M 325 PHE cc_start: 0.8166 (t80) cc_final: 0.7848 (t80) REVERT: M 369 MET cc_start: 0.7750 (tpp) cc_final: 0.7525 (ttm) REVERT: M 466 GLU cc_start: 0.7248 (OUTLIER) cc_final: 0.7020 (mp0) REVERT: M 760 MET cc_start: 0.5635 (tpp) cc_final: 0.5332 (tpp) REVERT: M 1205 TYR cc_start: 0.6138 (m-10) cc_final: 0.5761 (m-10) REVERT: O 61 LYS cc_start: 0.6897 (mttt) cc_final: 0.6627 (ttmt) REVERT: Q 49 ARG cc_start: 0.6622 (tpp80) cc_final: 0.6168 (tpp80) REVERT: S 62 LEU cc_start: 0.7421 (OUTLIER) cc_final: 0.7087 (tp) REVERT: U 257 GLN cc_start: 0.7157 (mm-40) cc_final: 0.6772 (pm20) REVERT: V 58 TYR cc_start: 0.6981 (OUTLIER) cc_final: 0.5896 (t80) REVERT: V 206 MET cc_start: 0.7375 (tpp) cc_final: 0.7030 (tpt) REVERT: W 186 TYR cc_start: 0.7182 (m-80) cc_final: 0.6684 (m-10) REVERT: X 150 LEU cc_start: 0.8433 (OUTLIER) cc_final: 0.8167 (tp) REVERT: X 297 ASN cc_start: 0.7815 (t0) cc_final: 0.7271 (t0) REVERT: Y 42 LYS cc_start: 0.4718 (mmtt) cc_final: 0.4009 (mptt) REVERT: Y 274 MET cc_start: 0.7408 (tpp) cc_final: 0.6912 (tpp) REVERT: Z 104 ASP cc_start: 0.6687 (t0) cc_final: 0.6360 (t0) outliers start: 539 outliers final: 420 residues processed: 2659 average time/residue: 0.9113 time to fit residues: 4291.1471 Evaluate side-chains 2684 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 432 poor density : 2252 time to evaluate : 9.564 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1589 ASP Chi-restraints excluded: chain A residue 1593 MET Chi-restraints excluded: chain A residue 1823 ASN Chi-restraints excluded: chain A residue 1880 LEU Chi-restraints excluded: chain A residue 1904 LEU Chi-restraints excluded: chain A residue 1916 VAL Chi-restraints excluded: chain A residue 2032 THR Chi-restraints excluded: chain A residue 2216 LEU Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 33 LEU Chi-restraints excluded: chain B residue 113 LEU Chi-restraints excluded: chain B residue 128 LEU Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 134 GLU Chi-restraints excluded: chain B residue 294 LEU Chi-restraints excluded: chain B residue 412 PHE Chi-restraints excluded: chain C residue 1670 ASP Chi-restraints excluded: chain C residue 1828 GLN Chi-restraints excluded: chain C residue 1883 THR Chi-restraints excluded: chain C residue 2014 HIS Chi-restraints excluded: chain C residue 2217 VAL Chi-restraints excluded: chain D residue 65 VAL Chi-restraints excluded: chain D residue 427 PHE Chi-restraints excluded: chain D residue 445 HIS Chi-restraints excluded: chain D residue 467 HIS Chi-restraints excluded: chain E residue 366 VAL Chi-restraints excluded: chain E residue 461 THR Chi-restraints excluded: chain E residue 513 ASP Chi-restraints excluded: chain E residue 541 SER Chi-restraints excluded: chain E residue 596 HIS Chi-restraints excluded: chain E residue 633 LEU Chi-restraints excluded: chain E residue 641 VAL Chi-restraints excluded: chain F residue 12 VAL Chi-restraints excluded: chain F residue 63 GLN Chi-restraints excluded: chain F residue 67 ASP Chi-restraints excluded: chain F residue 593 HIS Chi-restraints excluded: chain G residue 21 LEU Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 104 LEU Chi-restraints excluded: chain G residue 115 THR Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain G residue 161 TRP Chi-restraints excluded: chain G residue 171 GLU Chi-restraints excluded: chain G residue 336 TRP Chi-restraints excluded: chain G residue 341 LEU Chi-restraints excluded: chain G residue 343 TYR Chi-restraints excluded: chain G residue 407 CYS Chi-restraints excluded: chain G residue 432 LEU Chi-restraints excluded: chain G residue 490 GLU Chi-restraints excluded: chain G residue 491 VAL Chi-restraints excluded: chain G residue 516 SER Chi-restraints excluded: chain G residue 520 VAL Chi-restraints excluded: chain G residue 529 LEU Chi-restraints excluded: chain G residue 531 PHE Chi-restraints excluded: chain G residue 559 PHE Chi-restraints excluded: chain G residue 572 VAL Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 21 THR Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 91 MET Chi-restraints excluded: chain H residue 131 LEU Chi-restraints excluded: chain H residue 159 THR Chi-restraints excluded: chain H residue 160 VAL Chi-restraints excluded: chain H residue 201 THR Chi-restraints excluded: chain H residue 213 SER Chi-restraints excluded: chain H residue 224 LEU Chi-restraints excluded: chain H residue 262 THR Chi-restraints excluded: chain H residue 283 ILE Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 358 ASP Chi-restraints excluded: chain H residue 437 VAL Chi-restraints excluded: chain H residue 517 VAL Chi-restraints excluded: chain H residue 524 VAL Chi-restraints excluded: chain H residue 527 ILE Chi-restraints excluded: chain H residue 542 CYS Chi-restraints excluded: chain H residue 602 THR Chi-restraints excluded: chain H residue 610 CYS Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 646 VAL Chi-restraints excluded: chain H residue 680 VAL Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 740 ASN Chi-restraints excluded: chain H residue 845 SER Chi-restraints excluded: chain H residue 869 HIS Chi-restraints excluded: chain H residue 923 VAL Chi-restraints excluded: chain H residue 928 LYS Chi-restraints excluded: chain H residue 937 VAL Chi-restraints excluded: chain H residue 997 THR Chi-restraints excluded: chain H residue 1007 THR Chi-restraints excluded: chain H residue 1034 LEU Chi-restraints excluded: chain H residue 1046 MET Chi-restraints excluded: chain H residue 1047 LEU Chi-restraints excluded: chain H residue 1053 SER Chi-restraints excluded: chain H residue 1054 CYS Chi-restraints excluded: chain H residue 1064 VAL Chi-restraints excluded: chain H residue 1094 THR Chi-restraints excluded: chain H residue 1096 VAL Chi-restraints excluded: chain H residue 1164 THR Chi-restraints excluded: chain H residue 1177 THR Chi-restraints excluded: chain H residue 1198 CYS Chi-restraints excluded: chain H residue 1242 VAL Chi-restraints excluded: chain H residue 1318 THR Chi-restraints excluded: chain H residue 1349 THR Chi-restraints excluded: chain H residue 1356 VAL Chi-restraints excluded: chain I residue 18 ASP Chi-restraints excluded: chain I residue 20 LEU Chi-restraints excluded: chain I residue 69 SER Chi-restraints excluded: chain I residue 108 THR Chi-restraints excluded: chain I residue 132 SER Chi-restraints excluded: chain I residue 159 THR Chi-restraints excluded: chain I residue 256 ASP Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 301 THR Chi-restraints excluded: chain I residue 313 VAL Chi-restraints excluded: chain I residue 409 THR Chi-restraints excluded: chain I residue 437 VAL Chi-restraints excluded: chain I residue 441 ASP Chi-restraints excluded: chain I residue 448 THR Chi-restraints excluded: chain I residue 517 VAL Chi-restraints excluded: chain I residue 542 CYS Chi-restraints excluded: chain I residue 609 LEU Chi-restraints excluded: chain I residue 627 ILE Chi-restraints excluded: chain I residue 640 HIS Chi-restraints excluded: chain I residue 653 LEU Chi-restraints excluded: chain I residue 684 VAL Chi-restraints excluded: chain I residue 687 ILE Chi-restraints excluded: chain I residue 730 VAL Chi-restraints excluded: chain I residue 748 HIS Chi-restraints excluded: chain I residue 782 LYS Chi-restraints excluded: chain I residue 856 MET Chi-restraints excluded: chain I residue 873 LEU Chi-restraints excluded: chain I residue 921 CYS Chi-restraints excluded: chain I residue 929 THR Chi-restraints excluded: chain I residue 1037 VAL Chi-restraints excluded: chain I residue 1110 VAL Chi-restraints excluded: chain I residue 1121 VAL Chi-restraints excluded: chain I residue 1133 HIS Chi-restraints excluded: chain I residue 1177 THR Chi-restraints excluded: chain I residue 1184 ASN Chi-restraints excluded: chain I residue 1224 THR Chi-restraints excluded: chain I residue 1327 THR Chi-restraints excluded: chain J residue 53 ILE Chi-restraints excluded: chain J residue 126 THR Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 176 ILE Chi-restraints excluded: chain J residue 202 LEU Chi-restraints excluded: chain J residue 222 LYS Chi-restraints excluded: chain J residue 290 HIS Chi-restraints excluded: chain J residue 322 LEU Chi-restraints excluded: chain J residue 333 THR Chi-restraints excluded: chain J residue 345 SER Chi-restraints excluded: chain J residue 408 THR Chi-restraints excluded: chain J residue 426 THR Chi-restraints excluded: chain J residue 446 LEU Chi-restraints excluded: chain J residue 517 VAL Chi-restraints excluded: chain J residue 518 VAL Chi-restraints excluded: chain J residue 524 VAL Chi-restraints excluded: chain J residue 530 TYR Chi-restraints excluded: chain J residue 531 THR Chi-restraints excluded: chain J residue 542 CYS Chi-restraints excluded: chain J residue 556 ILE Chi-restraints excluded: chain J residue 589 ASP Chi-restraints excluded: chain J residue 600 THR Chi-restraints excluded: chain J residue 655 THR Chi-restraints excluded: chain J residue 671 LEU Chi-restraints excluded: chain J residue 704 SER Chi-restraints excluded: chain J residue 748 HIS Chi-restraints excluded: chain J residue 798 CYS Chi-restraints excluded: chain J residue 863 ASP Chi-restraints excluded: chain J residue 883 VAL Chi-restraints excluded: chain J residue 886 VAL Chi-restraints excluded: chain J residue 900 ASP Chi-restraints excluded: chain J residue 987 LEU Chi-restraints excluded: chain J residue 989 SER Chi-restraints excluded: chain J residue 1002 LEU Chi-restraints excluded: chain J residue 1008 LEU Chi-restraints excluded: chain J residue 1052 LYS Chi-restraints excluded: chain J residue 1071 ILE Chi-restraints excluded: chain J residue 1081 ILE Chi-restraints excluded: chain J residue 1099 VAL Chi-restraints excluded: chain J residue 1102 VAL Chi-restraints excluded: chain J residue 1215 TYR Chi-restraints excluded: chain J residue 1224 THR Chi-restraints excluded: chain J residue 1264 GLN Chi-restraints excluded: chain J residue 1297 THR Chi-restraints excluded: chain J residue 1298 ASP Chi-restraints excluded: chain J residue 1356 VAL Chi-restraints excluded: chain K residue 69 SER Chi-restraints excluded: chain K residue 91 MET Chi-restraints excluded: chain K residue 102 SER Chi-restraints excluded: chain K residue 108 THR Chi-restraints excluded: chain K residue 132 SER Chi-restraints excluded: chain K residue 158 HIS Chi-restraints excluded: chain K residue 167 THR Chi-restraints excluded: chain K residue 201 THR Chi-restraints excluded: chain K residue 210 ILE Chi-restraints excluded: chain K residue 230 LEU Chi-restraints excluded: chain K residue 276 THR Chi-restraints excluded: chain K residue 301 THR Chi-restraints excluded: chain K residue 333 THR Chi-restraints excluded: chain K residue 388 ASN Chi-restraints excluded: chain K residue 427 THR Chi-restraints excluded: chain K residue 437 VAL Chi-restraints excluded: chain K residue 466 GLU Chi-restraints excluded: chain K residue 478 LEU Chi-restraints excluded: chain K residue 484 GLN Chi-restraints excluded: chain K residue 524 VAL Chi-restraints excluded: chain K residue 557 VAL Chi-restraints excluded: chain K residue 575 THR Chi-restraints excluded: chain K residue 589 ASP Chi-restraints excluded: chain K residue 606 TYR Chi-restraints excluded: chain K residue 640 HIS Chi-restraints excluded: chain K residue 661 LEU Chi-restraints excluded: chain K residue 678 VAL Chi-restraints excluded: chain K residue 685 THR Chi-restraints excluded: chain K residue 730 VAL Chi-restraints excluded: chain K residue 733 VAL Chi-restraints excluded: chain K residue 740 ASN Chi-restraints excluded: chain K residue 757 LEU Chi-restraints excluded: chain K residue 775 ASP Chi-restraints excluded: chain K residue 787 CYS Chi-restraints excluded: chain K residue 858 THR Chi-restraints excluded: chain K residue 861 VAL Chi-restraints excluded: chain K residue 886 VAL Chi-restraints excluded: chain K residue 890 VAL Chi-restraints excluded: chain K residue 987 LEU Chi-restraints excluded: chain K residue 1001 VAL Chi-restraints excluded: chain K residue 1007 THR Chi-restraints excluded: chain K residue 1019 SER Chi-restraints excluded: chain K residue 1027 HIS Chi-restraints excluded: chain K residue 1081 ILE Chi-restraints excluded: chain K residue 1104 THR Chi-restraints excluded: chain K residue 1141 GLN Chi-restraints excluded: chain K residue 1144 ASP Chi-restraints excluded: chain K residue 1145 THR Chi-restraints excluded: chain K residue 1151 LEU Chi-restraints excluded: chain K residue 1164 THR Chi-restraints excluded: chain K residue 1228 THR Chi-restraints excluded: chain K residue 1282 ILE Chi-restraints excluded: chain K residue 1297 THR Chi-restraints excluded: chain K residue 1328 THR Chi-restraints excluded: chain K residue 1367 LEU Chi-restraints excluded: chain L residue 25 THR Chi-restraints excluded: chain L residue 102 SER Chi-restraints excluded: chain L residue 167 THR Chi-restraints excluded: chain L residue 224 LEU Chi-restraints excluded: chain L residue 230 LEU Chi-restraints excluded: chain L residue 253 SER Chi-restraints excluded: chain L residue 263 THR Chi-restraints excluded: chain L residue 301 THR Chi-restraints excluded: chain L residue 333 THR Chi-restraints excluded: chain L residue 355 LEU Chi-restraints excluded: chain L residue 388 ASN Chi-restraints excluded: chain L residue 414 VAL Chi-restraints excluded: chain L residue 416 LEU Chi-restraints excluded: chain L residue 437 VAL Chi-restraints excluded: chain L residue 443 VAL Chi-restraints excluded: chain L residue 478 LEU Chi-restraints excluded: chain L residue 524 VAL Chi-restraints excluded: chain L residue 542 CYS Chi-restraints excluded: chain L residue 575 THR Chi-restraints excluded: chain L residue 600 THR Chi-restraints excluded: chain L residue 601 VAL Chi-restraints excluded: chain L residue 625 LEU Chi-restraints excluded: chain L residue 680 VAL Chi-restraints excluded: chain L residue 684 VAL Chi-restraints excluded: chain L residue 685 THR Chi-restraints excluded: chain L residue 730 VAL Chi-restraints excluded: chain L residue 754 VAL Chi-restraints excluded: chain L residue 763 ASP Chi-restraints excluded: chain L residue 779 THR Chi-restraints excluded: chain L residue 783 VAL Chi-restraints excluded: chain L residue 876 CYS Chi-restraints excluded: chain L residue 921 CYS Chi-restraints excluded: chain L residue 934 SER Chi-restraints excluded: chain L residue 969 HIS Chi-restraints excluded: chain L residue 987 LEU Chi-restraints excluded: chain L residue 1002 LEU Chi-restraints excluded: chain L residue 1007 THR Chi-restraints excluded: chain L residue 1047 LEU Chi-restraints excluded: chain L residue 1055 THR Chi-restraints excluded: chain L residue 1160 ASN Chi-restraints excluded: chain L residue 1183 VAL Chi-restraints excluded: chain L residue 1207 THR Chi-restraints excluded: chain L residue 1223 GLN Chi-restraints excluded: chain L residue 1224 THR Chi-restraints excluded: chain L residue 1283 ASP Chi-restraints excluded: chain L residue 1287 LEU Chi-restraints excluded: chain L residue 1358 GLU Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 126 THR Chi-restraints excluded: chain M residue 146 THR Chi-restraints excluded: chain M residue 159 THR Chi-restraints excluded: chain M residue 160 VAL Chi-restraints excluded: chain M residue 167 THR Chi-restraints excluded: chain M residue 202 LEU Chi-restraints excluded: chain M residue 222 LYS Chi-restraints excluded: chain M residue 224 LEU Chi-restraints excluded: chain M residue 233 THR Chi-restraints excluded: chain M residue 236 ARG Chi-restraints excluded: chain M residue 262 THR Chi-restraints excluded: chain M residue 265 SER Chi-restraints excluded: chain M residue 313 VAL Chi-restraints excluded: chain M residue 320 SER Chi-restraints excluded: chain M residue 408 THR Chi-restraints excluded: chain M residue 433 ARG Chi-restraints excluded: chain M residue 437 VAL Chi-restraints excluded: chain M residue 466 GLU Chi-restraints excluded: chain M residue 478 LEU Chi-restraints excluded: chain M residue 518 VAL Chi-restraints excluded: chain M residue 524 VAL Chi-restraints excluded: chain M residue 528 THR Chi-restraints excluded: chain M residue 539 PHE Chi-restraints excluded: chain M residue 613 VAL Chi-restraints excluded: chain M residue 672 PHE Chi-restraints excluded: chain M residue 680 VAL Chi-restraints excluded: chain M residue 695 ASN Chi-restraints excluded: chain M residue 703 LEU Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 893 LEU Chi-restraints excluded: chain M residue 935 LEU Chi-restraints excluded: chain M residue 997 THR Chi-restraints excluded: chain M residue 1022 LEU Chi-restraints excluded: chain M residue 1032 PHE Chi-restraints excluded: chain M residue 1035 THR Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1080 ASN Chi-restraints excluded: chain M residue 1081 ILE Chi-restraints excluded: chain M residue 1094 THR Chi-restraints excluded: chain M residue 1099 VAL Chi-restraints excluded: chain M residue 1142 LEU Chi-restraints excluded: chain M residue 1224 THR Chi-restraints excluded: chain M residue 1297 THR Chi-restraints excluded: chain M residue 1312 GLU Chi-restraints excluded: chain M residue 1318 THR Chi-restraints excluded: chain M residue 1327 THR Chi-restraints excluded: chain N residue 15 ASP Chi-restraints excluded: chain N residue 50 MET Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 45 SER Chi-restraints excluded: chain O residue 68 VAL Chi-restraints excluded: chain P residue 71 SER Chi-restraints excluded: chain Q residue 48 THR Chi-restraints excluded: chain Q residue 64 LEU Chi-restraints excluded: chain Q residue 68 VAL Chi-restraints excluded: chain Q residue 70 VAL Chi-restraints excluded: chain R residue 62 LEU Chi-restraints excluded: chain S residue 25 VAL Chi-restraints excluded: chain S residue 33 SER Chi-restraints excluded: chain S residue 36 THR Chi-restraints excluded: chain S residue 39 VAL Chi-restraints excluded: chain S residue 56 ASP Chi-restraints excluded: chain S residue 62 LEU Chi-restraints excluded: chain S residue 67 MET Chi-restraints excluded: chain S residue 68 VAL Chi-restraints excluded: chain T residue 52 VAL Chi-restraints excluded: chain T residue 115 LEU Chi-restraints excluded: chain T residue 265 VAL Chi-restraints excluded: chain T residue 274 VAL Chi-restraints excluded: chain U residue 8 ILE Chi-restraints excluded: chain U residue 28 VAL Chi-restraints excluded: chain U residue 34 ILE Chi-restraints excluded: chain U residue 69 THR Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain U residue 76 VAL Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 114 LEU Chi-restraints excluded: chain U residue 127 LEU Chi-restraints excluded: chain U residue 155 LEU Chi-restraints excluded: chain U residue 179 ASP Chi-restraints excluded: chain U residue 188 VAL Chi-restraints excluded: chain U residue 199 THR Chi-restraints excluded: chain U residue 203 SER Chi-restraints excluded: chain U residue 232 VAL Chi-restraints excluded: chain U residue 233 LYS Chi-restraints excluded: chain U residue 241 LEU Chi-restraints excluded: chain U residue 272 PHE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 58 TYR Chi-restraints excluded: chain V residue 82 LEU Chi-restraints excluded: chain V residue 84 HIS Chi-restraints excluded: chain V residue 111 LEU Chi-restraints excluded: chain V residue 127 LEU Chi-restraints excluded: chain V residue 173 GLN Chi-restraints excluded: chain V residue 190 ASP Chi-restraints excluded: chain V residue 230 LEU Chi-restraints excluded: chain V residue 238 LEU Chi-restraints excluded: chain V residue 262 ASP Chi-restraints excluded: chain V residue 275 LEU Chi-restraints excluded: chain V residue 278 LEU Chi-restraints excluded: chain V residue 292 ASP Chi-restraints excluded: chain V residue 302 CYS Chi-restraints excluded: chain W residue 33 ILE Chi-restraints excluded: chain W residue 52 VAL Chi-restraints excluded: chain W residue 135 VAL Chi-restraints excluded: chain X residue 28 VAL Chi-restraints excluded: chain X residue 73 MET Chi-restraints excluded: chain X residue 124 LEU Chi-restraints excluded: chain X residue 125 LEU Chi-restraints excluded: chain X residue 131 GLU Chi-restraints excluded: chain X residue 150 LEU Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain X residue 203 SER Chi-restraints excluded: chain X residue 204 MET Chi-restraints excluded: chain X residue 259 VAL Chi-restraints excluded: chain X residue 273 VAL Chi-restraints excluded: chain X residue 302 CYS Chi-restraints excluded: chain Y residue 21 VAL Chi-restraints excluded: chain Y residue 159 ASP Chi-restraints excluded: chain Y residue 190 ASP Chi-restraints excluded: chain Y residue 195 ILE Chi-restraints excluded: chain Y residue 231 LEU Chi-restraints excluded: chain Y residue 239 MET Chi-restraints excluded: chain Y residue 262 ASP Chi-restraints excluded: chain Y residue 285 GLN Chi-restraints excluded: chain Z residue 5 PHE Chi-restraints excluded: chain Z residue 20 LEU Chi-restraints excluded: chain Z residue 24 THR Chi-restraints excluded: chain Z residue 29 VAL Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 139 SER Chi-restraints excluded: chain Z residue 140 VAL Chi-restraints excluded: chain Z residue 145 VAL Chi-restraints excluded: chain Z residue 148 ILE Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 225 LEU Chi-restraints excluded: chain Z residue 246 ASP Chi-restraints excluded: chain Z residue 276 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1406 random chunks: chunk 1311 optimal weight: 7.9990 chunk 153 optimal weight: 5.9990 chunk 775 optimal weight: 0.6980 chunk 993 optimal weight: 6.9990 chunk 769 optimal weight: 10.0000 chunk 1145 optimal weight: 9.9990 chunk 759 optimal weight: 30.0000 chunk 1355 optimal weight: 20.0000 chunk 848 optimal weight: 9.9990 chunk 826 optimal weight: 7.9990 chunk 625 optimal weight: 0.4980 overall best weight: 4.4386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1605 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1678 HIS ** A1800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2014 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2018 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 61 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 492 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1810 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1827 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1940 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 596 HIS F 93 GLN F 428 GLN F 593 HIS G 120 GLN ** G 322 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 711 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H1319 GLN ** I 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 708 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 748 HIS ** I 889 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 903 GLN ** I1230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 290 HIS J 643 GLN ** J 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 915 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 915 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 455 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 526 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 695 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 484 GLN ** M 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 903 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 905 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 93 ASN ** U 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 266 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 209 ASN Z 18 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7195 moved from start: 0.2947 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.079 115578 Z= 0.255 Angle : 0.642 12.676 157220 Z= 0.319 Chirality : 0.042 0.254 18061 Planarity : 0.004 0.058 20215 Dihedral : 5.017 89.611 15621 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 13.64 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.69 % Favored : 95.29 % Rotamer: Outliers : 4.44 % Allowed : 19.90 % Favored : 75.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.27 % 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: -0.09 (0.07), residues: 13999 helix: 0.81 (0.07), residues: 5969 sheet: -0.29 (0.13), residues: 1641 loop : -0.78 (0.08), residues: 6389 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP J1232 HIS 0.035 0.001 HIS J 290 PHE 0.041 0.002 PHE X 51 TYR 0.024 0.002 TYR L 813 ARG 0.009 0.000 ARG A1483 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27998 Ramachandran restraints generated. 13999 Oldfield, 0 Emsley, 13999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27998 Ramachandran restraints generated. 13999 Oldfield, 0 Emsley, 13999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2920 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 550 poor density : 2370 time to evaluate : 9.796 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: A 1482 LEU cc_start: 0.8093 (tp) cc_final: 0.7839 (tt) REVERT: A 1913 MET cc_start: 0.0724 (mpp) cc_final: 0.0278 (mpp) REVERT: A 2112 LEU cc_start: 0.5311 (tt) cc_final: 0.4728 (mt) REVERT: B 17 ARG cc_start: 0.6449 (pmt-80) cc_final: 0.6066 (pmt-80) REVERT: B 186 GLU cc_start: 0.6355 (mt-10) cc_final: 0.5525 (mt-10) REVERT: B 328 MET cc_start: 0.7184 (ppp) cc_final: 0.6921 (ttm) REVERT: B 469 TRP cc_start: 0.6481 (t-100) cc_final: 0.6005 (t-100) REVERT: C 1610 TYR cc_start: 0.2154 (m-80) cc_final: 0.1945 (m-80) REVERT: C 1858 MET cc_start: 0.6570 (mmp) cc_final: 0.5260 (tmm) REVERT: C 2226 GLN cc_start: 0.6944 (tm-30) cc_final: 0.6574 (tm-30) REVERT: D 287 MET cc_start: 0.3500 (ptt) cc_final: 0.3088 (tmm) REVERT: D 382 ARG cc_start: 0.5026 (tpp80) cc_final: 0.2115 (mtt180) REVERT: D 393 CYS cc_start: 0.7185 (m) cc_final: 0.6382 (t) REVERT: D 432 MET cc_start: 0.1472 (ppp) cc_final: 0.1031 (ppp) REVERT: E 20 GLU cc_start: 0.6965 (tm-30) cc_final: 0.6664 (tm-30) REVERT: E 570 MET cc_start: 0.6766 (mmt) cc_final: 0.6522 (mmt) REVERT: E 629 TYR cc_start: 0.7137 (m-80) cc_final: 0.6771 (m-80) REVERT: F 85 GLU cc_start: 0.7544 (tm-30) cc_final: 0.7336 (tm-30) REVERT: H 3 ASN cc_start: 0.5805 (OUTLIER) cc_final: 0.5319 (p0) REVERT: H 25 THR cc_start: 0.8715 (OUTLIER) cc_final: 0.8386 (p) REVERT: H 201 THR cc_start: 0.7635 (OUTLIER) cc_final: 0.7399 (p) REVERT: H 213 SER cc_start: 0.5594 (OUTLIER) cc_final: 0.5351 (t) REVERT: H 355 LEU cc_start: 0.7859 (OUTLIER) cc_final: 0.7443 (pp) REVERT: H 429 TYR cc_start: 0.6665 (m-10) cc_final: 0.6346 (m-80) REVERT: H 993 ARG cc_start: 0.7210 (mmm-85) cc_final: 0.7006 (tpt170) REVERT: H 1028 ILE cc_start: 0.7645 (mm) cc_final: 0.7194 (mm) REVERT: H 1174 LEU cc_start: 0.7389 (mp) cc_final: 0.7175 (mp) REVERT: I 1 MET cc_start: 0.8437 (ppp) cc_final: 0.7486 (ppp) REVERT: I 488 MET cc_start: 0.7144 (mmm) cc_final: 0.5429 (mmm) REVERT: I 915 HIS cc_start: 0.5495 (m90) cc_final: 0.5054 (m170) REVERT: I 1059 ILE cc_start: 0.7584 (pt) cc_final: 0.7306 (pt) REVERT: J 110 ARG cc_start: 0.4456 (ttt180) cc_final: 0.3762 (ttt-90) REVERT: J 115 MET cc_start: 0.4786 (ptt) cc_final: 0.4250 (ptt) REVERT: J 371 ASN cc_start: 0.7968 (p0) cc_final: 0.7360 (p0) REVERT: J 855 GLU cc_start: 0.5105 (mm-30) cc_final: 0.4514 (mm-30) REVERT: J 1002 LEU cc_start: 0.7491 (OUTLIER) cc_final: 0.7173 (pt) REVERT: J 1016 SER cc_start: 0.6176 (OUTLIER) cc_final: 0.5935 (t) REVERT: J 1146 GLU cc_start: 0.8430 (tp30) cc_final: 0.8170 (tp30) REVERT: J 1180 THR cc_start: 0.7795 (m) cc_final: 0.7589 (m) REVERT: K 157 MET cc_start: 0.6289 (tmm) cc_final: 0.5283 (tmm) REVERT: K 324 ASP cc_start: 0.6533 (t0) cc_final: 0.6252 (t0) REVERT: K 405 ARG cc_start: 0.6425 (mpt-90) cc_final: 0.6051 (mmt-90) REVERT: K 580 GLU cc_start: 0.7629 (tp30) cc_final: 0.6780 (tt0) REVERT: K 640 HIS cc_start: 0.6944 (OUTLIER) cc_final: 0.6645 (t-90) REVERT: K 1228 THR cc_start: 0.6805 (OUTLIER) cc_final: 0.6371 (t) REVERT: K 1248 HIS cc_start: 0.6252 (OUTLIER) cc_final: 0.6003 (t-170) REVERT: K 1311 ILE cc_start: 0.6571 (mm) cc_final: 0.6354 (mm) REVERT: L 475 MET cc_start: 0.4637 (mmt) cc_final: 0.4308 (mmt) REVERT: M 394 PHE cc_start: 0.7585 (p90) cc_final: 0.7369 (p90) REVERT: M 466 GLU cc_start: 0.7302 (OUTLIER) cc_final: 0.7041 (mp0) REVERT: M 760 MET cc_start: 0.5633 (tpp) cc_final: 0.5357 (tpp) REVERT: M 1008 LEU cc_start: 0.7398 (OUTLIER) cc_final: 0.7099 (tp) REVERT: M 1205 TYR cc_start: 0.6132 (m-10) cc_final: 0.5743 (m-10) REVERT: M 1313 ASN cc_start: 0.7036 (t0) cc_final: 0.6595 (t0) REVERT: M 1334 GLU cc_start: 0.7268 (tp30) cc_final: 0.6802 (tp30) REVERT: Q 49 ARG cc_start: 0.6614 (tpp80) cc_final: 0.6194 (tpp80) REVERT: S 62 LEU cc_start: 0.7480 (OUTLIER) cc_final: 0.7130 (tp) REVERT: U 257 GLN cc_start: 0.7199 (mm-40) cc_final: 0.6702 (pm20) REVERT: U 258 HIS cc_start: 0.6878 (OUTLIER) cc_final: 0.6369 (m170) REVERT: U 268 LEU cc_start: 0.6609 (OUTLIER) cc_final: 0.6208 (tp) REVERT: V 58 TYR cc_start: 0.7062 (OUTLIER) cc_final: 0.5808 (t80) REVERT: V 206 MET cc_start: 0.7183 (tpp) cc_final: 0.6838 (tpt) REVERT: W 186 TYR cc_start: 0.7142 (m-80) cc_final: 0.6722 (m-10) REVERT: X 150 LEU cc_start: 0.8428 (OUTLIER) cc_final: 0.8209 (tp) REVERT: X 297 ASN cc_start: 0.7858 (t0) cc_final: 0.7255 (t0) REVERT: Y 42 LYS cc_start: 0.4784 (mmtt) cc_final: 0.4073 (mptt) REVERT: Y 274 MET cc_start: 0.7382 (tpp) cc_final: 0.6932 (tpp) REVERT: Z 205 TYR cc_start: 0.8444 (t80) cc_final: 0.8194 (t80) REVERT: Z 284 GLN cc_start: 0.7358 (mp10) cc_final: 0.7015 (mp10) outliers start: 550 outliers final: 458 residues processed: 2684 average time/residue: 0.9248 time to fit residues: 4401.1083 Evaluate side-chains 2720 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 475 poor density : 2245 time to evaluate : 9.671 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1589 ASP Chi-restraints excluded: chain A residue 1593 MET Chi-restraints excluded: chain A residue 1823 ASN Chi-restraints excluded: chain A residue 1880 LEU Chi-restraints excluded: chain A residue 1904 LEU Chi-restraints excluded: chain A residue 1916 VAL Chi-restraints excluded: chain A residue 2032 THR Chi-restraints excluded: chain A residue 2176 THR Chi-restraints excluded: chain A residue 2216 LEU Chi-restraints excluded: chain A residue 2238 LEU Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 33 LEU Chi-restraints excluded: chain B residue 113 LEU Chi-restraints excluded: chain B residue 128 LEU Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 134 GLU Chi-restraints excluded: chain B residue 294 LEU Chi-restraints excluded: chain B residue 350 ASP Chi-restraints excluded: chain B residue 412 PHE Chi-restraints excluded: chain B residue 509 HIS Chi-restraints excluded: chain C residue 1502 VAL Chi-restraints excluded: chain C residue 1670 ASP Chi-restraints excluded: chain C residue 1828 GLN Chi-restraints excluded: chain C residue 1883 THR Chi-restraints excluded: chain C residue 1946 ASP Chi-restraints excluded: chain C residue 2014 HIS Chi-restraints excluded: chain C residue 2217 VAL Chi-restraints excluded: chain D residue 65 VAL Chi-restraints excluded: chain D residue 427 PHE Chi-restraints excluded: chain D residue 445 HIS Chi-restraints excluded: chain D residue 467 HIS Chi-restraints excluded: chain E residue 366 VAL Chi-restraints excluded: chain E residue 461 THR Chi-restraints excluded: chain E residue 513 ASP Chi-restraints excluded: chain E residue 541 SER Chi-restraints excluded: chain E residue 633 LEU Chi-restraints excluded: chain E residue 641 VAL Chi-restraints excluded: chain F residue 12 VAL Chi-restraints excluded: chain F residue 22 ASN Chi-restraints excluded: chain F residue 63 GLN Chi-restraints excluded: chain F residue 67 ASP Chi-restraints excluded: chain F residue 593 HIS Chi-restraints excluded: chain G residue 21 LEU Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 104 LEU Chi-restraints excluded: chain G residue 115 THR Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain G residue 161 TRP Chi-restraints excluded: chain G residue 171 GLU Chi-restraints excluded: chain G residue 341 LEU Chi-restraints excluded: chain G residue 343 TYR Chi-restraints excluded: chain G residue 407 CYS Chi-restraints excluded: chain G residue 432 LEU Chi-restraints excluded: chain G residue 448 GLU Chi-restraints excluded: chain G residue 490 GLU Chi-restraints excluded: chain G residue 491 VAL Chi-restraints excluded: chain G residue 516 SER Chi-restraints excluded: chain G residue 520 VAL Chi-restraints excluded: chain G residue 529 LEU Chi-restraints excluded: chain G residue 531 PHE Chi-restraints excluded: chain G residue 559 PHE Chi-restraints excluded: chain G residue 572 VAL Chi-restraints excluded: chain H residue 3 ASN Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 21 THR Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 91 MET Chi-restraints excluded: chain H residue 131 LEU Chi-restraints excluded: chain H residue 142 THR Chi-restraints excluded: chain H residue 159 THR Chi-restraints excluded: chain H residue 160 VAL Chi-restraints excluded: chain H residue 201 THR Chi-restraints excluded: chain H residue 213 SER Chi-restraints excluded: chain H residue 224 LEU Chi-restraints excluded: chain H residue 226 THR Chi-restraints excluded: chain H residue 262 THR Chi-restraints excluded: chain H residue 283 ILE Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 358 ASP Chi-restraints excluded: chain H residue 383 ASP Chi-restraints excluded: chain H residue 437 VAL Chi-restraints excluded: chain H residue 517 VAL Chi-restraints excluded: chain H residue 524 VAL Chi-restraints excluded: chain H residue 527 ILE Chi-restraints excluded: chain H residue 542 CYS Chi-restraints excluded: chain H residue 602 THR Chi-restraints excluded: chain H residue 610 CYS Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 624 PHE Chi-restraints excluded: chain H residue 646 VAL Chi-restraints excluded: chain H residue 680 VAL Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 710 LEU Chi-restraints excluded: chain H residue 733 VAL Chi-restraints excluded: chain H residue 740 ASN Chi-restraints excluded: chain H residue 845 SER Chi-restraints excluded: chain H residue 869 HIS Chi-restraints excluded: chain H residue 900 ASP Chi-restraints excluded: chain H residue 923 VAL Chi-restraints excluded: chain H residue 928 LYS Chi-restraints excluded: chain H residue 937 VAL Chi-restraints excluded: chain H residue 954 ASP Chi-restraints excluded: chain H residue 997 THR Chi-restraints excluded: chain H residue 1007 THR Chi-restraints excluded: chain H residue 1034 LEU Chi-restraints excluded: chain H residue 1046 MET Chi-restraints excluded: chain H residue 1053 SER Chi-restraints excluded: chain H residue 1054 CYS Chi-restraints excluded: chain H residue 1064 VAL Chi-restraints excluded: chain H residue 1094 THR Chi-restraints excluded: chain H residue 1096 VAL Chi-restraints excluded: chain H residue 1164 THR Chi-restraints excluded: chain H residue 1177 THR Chi-restraints excluded: chain H residue 1183 VAL Chi-restraints excluded: chain H residue 1198 CYS Chi-restraints excluded: chain H residue 1242 VAL Chi-restraints excluded: chain H residue 1299 THR Chi-restraints excluded: chain H residue 1318 THR Chi-restraints excluded: chain H residue 1349 THR Chi-restraints excluded: chain H residue 1356 VAL Chi-restraints excluded: chain I residue 18 ASP Chi-restraints excluded: chain I residue 20 LEU Chi-restraints excluded: chain I residue 69 SER Chi-restraints excluded: chain I residue 108 THR Chi-restraints excluded: chain I residue 132 SER Chi-restraints excluded: chain I residue 159 THR Chi-restraints excluded: chain I residue 256 ASP Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 301 THR Chi-restraints excluded: chain I residue 313 VAL Chi-restraints excluded: chain I residue 409 THR Chi-restraints excluded: chain I residue 437 VAL Chi-restraints excluded: chain I residue 440 ILE Chi-restraints excluded: chain I residue 441 ASP Chi-restraints excluded: chain I residue 448 THR Chi-restraints excluded: chain I residue 517 VAL Chi-restraints excluded: chain I residue 542 CYS Chi-restraints excluded: chain I residue 617 VAL Chi-restraints excluded: chain I residue 627 ILE Chi-restraints excluded: chain I residue 640 HIS Chi-restraints excluded: chain I residue 684 VAL Chi-restraints excluded: chain I residue 687 ILE Chi-restraints excluded: chain I residue 730 VAL Chi-restraints excluded: chain I residue 748 HIS Chi-restraints excluded: chain I residue 782 LYS Chi-restraints excluded: chain I residue 856 MET Chi-restraints excluded: chain I residue 873 LEU Chi-restraints excluded: chain I residue 921 CYS Chi-restraints excluded: chain I residue 929 THR Chi-restraints excluded: chain I residue 1037 VAL Chi-restraints excluded: chain I residue 1110 VAL Chi-restraints excluded: chain I residue 1133 HIS Chi-restraints excluded: chain I residue 1177 THR Chi-restraints excluded: chain I residue 1184 ASN Chi-restraints excluded: chain I residue 1224 THR Chi-restraints excluded: chain I residue 1270 GLU Chi-restraints excluded: chain I residue 1327 THR Chi-restraints excluded: chain J residue 53 ILE Chi-restraints excluded: chain J residue 126 THR Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 176 ILE Chi-restraints excluded: chain J residue 202 LEU Chi-restraints excluded: chain J residue 222 LYS Chi-restraints excluded: chain J residue 290 HIS Chi-restraints excluded: chain J residue 291 ILE Chi-restraints excluded: chain J residue 319 HIS Chi-restraints excluded: chain J residue 322 LEU Chi-restraints excluded: chain J residue 333 THR Chi-restraints excluded: chain J residue 345 SER Chi-restraints excluded: chain J residue 408 THR Chi-restraints excluded: chain J residue 426 THR Chi-restraints excluded: chain J residue 432 ASN Chi-restraints excluded: chain J residue 446 LEU Chi-restraints excluded: chain J residue 448 THR Chi-restraints excluded: chain J residue 517 VAL Chi-restraints excluded: chain J residue 518 VAL Chi-restraints excluded: chain J residue 524 VAL Chi-restraints excluded: chain J residue 530 TYR Chi-restraints excluded: chain J residue 531 THR Chi-restraints excluded: chain J residue 542 CYS Chi-restraints excluded: chain J residue 556 ILE Chi-restraints excluded: chain J residue 589 ASP Chi-restraints excluded: chain J residue 600 THR Chi-restraints excluded: chain J residue 655 THR Chi-restraints excluded: chain J residue 671 LEU Chi-restraints excluded: chain J residue 704 SER Chi-restraints excluded: chain J residue 748 HIS Chi-restraints excluded: chain J residue 798 CYS Chi-restraints excluded: chain J residue 863 ASP Chi-restraints excluded: chain J residue 883 VAL Chi-restraints excluded: chain J residue 900 ASP Chi-restraints excluded: chain J residue 987 LEU Chi-restraints excluded: chain J residue 989 SER Chi-restraints excluded: chain J residue 1002 LEU Chi-restraints excluded: chain J residue 1008 LEU Chi-restraints excluded: chain J residue 1016 SER Chi-restraints excluded: chain J residue 1071 ILE Chi-restraints excluded: chain J residue 1081 ILE Chi-restraints excluded: chain J residue 1099 VAL Chi-restraints excluded: chain J residue 1102 VAL Chi-restraints excluded: chain J residue 1215 TYR Chi-restraints excluded: chain J residue 1224 THR Chi-restraints excluded: chain J residue 1264 GLN Chi-restraints excluded: chain J residue 1297 THR Chi-restraints excluded: chain J residue 1356 VAL Chi-restraints excluded: chain K residue 69 SER Chi-restraints excluded: chain K residue 102 SER Chi-restraints excluded: chain K residue 108 THR Chi-restraints excluded: chain K residue 132 SER Chi-restraints excluded: chain K residue 158 HIS Chi-restraints excluded: chain K residue 167 THR Chi-restraints excluded: chain K residue 180 LEU Chi-restraints excluded: chain K residue 201 THR Chi-restraints excluded: chain K residue 210 ILE Chi-restraints excluded: chain K residue 230 LEU Chi-restraints excluded: chain K residue 260 THR Chi-restraints excluded: chain K residue 276 THR Chi-restraints excluded: chain K residue 301 THR Chi-restraints excluded: chain K residue 333 THR Chi-restraints excluded: chain K residue 375 VAL Chi-restraints excluded: chain K residue 388 ASN Chi-restraints excluded: chain K residue 427 THR Chi-restraints excluded: chain K residue 437 VAL Chi-restraints excluded: chain K residue 466 GLU Chi-restraints excluded: chain K residue 478 LEU Chi-restraints excluded: chain K residue 524 VAL Chi-restraints excluded: chain K residue 557 VAL Chi-restraints excluded: chain K residue 575 THR Chi-restraints excluded: chain K residue 640 HIS Chi-restraints excluded: chain K residue 661 LEU Chi-restraints excluded: chain K residue 678 VAL Chi-restraints excluded: chain K residue 685 THR Chi-restraints excluded: chain K residue 730 VAL Chi-restraints excluded: chain K residue 733 VAL Chi-restraints excluded: chain K residue 757 LEU Chi-restraints excluded: chain K residue 775 ASP Chi-restraints excluded: chain K residue 787 CYS Chi-restraints excluded: chain K residue 858 THR Chi-restraints excluded: chain K residue 861 VAL Chi-restraints excluded: chain K residue 886 VAL Chi-restraints excluded: chain K residue 890 VAL Chi-restraints excluded: chain K residue 987 LEU Chi-restraints excluded: chain K residue 1001 VAL Chi-restraints excluded: chain K residue 1007 THR Chi-restraints excluded: chain K residue 1019 SER Chi-restraints excluded: chain K residue 1027 HIS Chi-restraints excluded: chain K residue 1057 VAL Chi-restraints excluded: chain K residue 1081 ILE Chi-restraints excluded: chain K residue 1104 THR Chi-restraints excluded: chain K residue 1116 VAL Chi-restraints excluded: chain K residue 1141 GLN Chi-restraints excluded: chain K residue 1144 ASP Chi-restraints excluded: chain K residue 1145 THR Chi-restraints excluded: chain K residue 1151 LEU Chi-restraints excluded: chain K residue 1164 THR Chi-restraints excluded: chain K residue 1228 THR Chi-restraints excluded: chain K residue 1248 HIS Chi-restraints excluded: chain K residue 1282 ILE Chi-restraints excluded: chain K residue 1297 THR Chi-restraints excluded: chain K residue 1315 CYS Chi-restraints excluded: chain K residue 1328 THR Chi-restraints excluded: chain K residue 1367 LEU Chi-restraints excluded: chain L residue 25 THR Chi-restraints excluded: chain L residue 102 SER Chi-restraints excluded: chain L residue 151 ILE Chi-restraints excluded: chain L residue 167 THR Chi-restraints excluded: chain L residue 213 SER Chi-restraints excluded: chain L residue 224 LEU Chi-restraints excluded: chain L residue 230 LEU Chi-restraints excluded: chain L residue 253 SER Chi-restraints excluded: chain L residue 263 THR Chi-restraints excluded: chain L residue 301 THR Chi-restraints excluded: chain L residue 333 THR Chi-restraints excluded: chain L residue 355 LEU Chi-restraints excluded: chain L residue 364 GLU Chi-restraints excluded: chain L residue 375 VAL Chi-restraints excluded: chain L residue 388 ASN Chi-restraints excluded: chain L residue 414 VAL Chi-restraints excluded: chain L residue 416 LEU Chi-restraints excluded: chain L residue 437 VAL Chi-restraints excluded: chain L residue 443 VAL Chi-restraints excluded: chain L residue 478 LEU Chi-restraints excluded: chain L residue 517 VAL Chi-restraints excluded: chain L residue 524 VAL Chi-restraints excluded: chain L residue 542 CYS Chi-restraints excluded: chain L residue 575 THR Chi-restraints excluded: chain L residue 600 THR Chi-restraints excluded: chain L residue 601 VAL Chi-restraints excluded: chain L residue 625 LEU Chi-restraints excluded: chain L residue 684 VAL Chi-restraints excluded: chain L residue 685 THR Chi-restraints excluded: chain L residue 730 VAL Chi-restraints excluded: chain L residue 754 VAL Chi-restraints excluded: chain L residue 763 ASP Chi-restraints excluded: chain L residue 779 THR Chi-restraints excluded: chain L residue 876 CYS Chi-restraints excluded: chain L residue 907 LEU Chi-restraints excluded: chain L residue 921 CYS Chi-restraints excluded: chain L residue 934 SER Chi-restraints excluded: chain L residue 969 HIS Chi-restraints excluded: chain L residue 987 LEU Chi-restraints excluded: chain L residue 1002 LEU Chi-restraints excluded: chain L residue 1047 LEU Chi-restraints excluded: chain L residue 1055 THR Chi-restraints excluded: chain L residue 1057 VAL Chi-restraints excluded: chain L residue 1099 VAL Chi-restraints excluded: chain L residue 1160 ASN Chi-restraints excluded: chain L residue 1183 VAL Chi-restraints excluded: chain L residue 1207 THR Chi-restraints excluded: chain L residue 1223 GLN Chi-restraints excluded: chain L residue 1224 THR Chi-restraints excluded: chain L residue 1248 HIS Chi-restraints excluded: chain L residue 1287 LEU Chi-restraints excluded: chain L residue 1358 GLU Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 95 VAL Chi-restraints excluded: chain M residue 109 SER Chi-restraints excluded: chain M residue 126 THR Chi-restraints excluded: chain M residue 146 THR Chi-restraints excluded: chain M residue 159 THR Chi-restraints excluded: chain M residue 160 VAL Chi-restraints excluded: chain M residue 167 THR Chi-restraints excluded: chain M residue 176 ILE Chi-restraints excluded: chain M residue 202 LEU Chi-restraints excluded: chain M residue 222 LYS Chi-restraints excluded: chain M residue 224 LEU Chi-restraints excluded: chain M residue 233 THR Chi-restraints excluded: chain M residue 236 ARG Chi-restraints excluded: chain M residue 262 THR Chi-restraints excluded: chain M residue 265 SER Chi-restraints excluded: chain M residue 313 VAL Chi-restraints excluded: chain M residue 320 SER Chi-restraints excluded: chain M residue 408 THR Chi-restraints excluded: chain M residue 433 ARG Chi-restraints excluded: chain M residue 437 VAL Chi-restraints excluded: chain M residue 466 GLU Chi-restraints excluded: chain M residue 478 LEU Chi-restraints excluded: chain M residue 518 VAL Chi-restraints excluded: chain M residue 524 VAL Chi-restraints excluded: chain M residue 528 THR Chi-restraints excluded: chain M residue 539 PHE Chi-restraints excluded: chain M residue 613 VAL Chi-restraints excluded: chain M residue 625 LEU Chi-restraints excluded: chain M residue 672 PHE Chi-restraints excluded: chain M residue 680 VAL Chi-restraints excluded: chain M residue 695 ASN Chi-restraints excluded: chain M residue 703 LEU Chi-restraints excluded: chain M residue 798 CYS Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 893 LEU Chi-restraints excluded: chain M residue 935 LEU Chi-restraints excluded: chain M residue 997 THR Chi-restraints excluded: chain M residue 1007 THR Chi-restraints excluded: chain M residue 1008 LEU Chi-restraints excluded: chain M residue 1022 LEU Chi-restraints excluded: chain M residue 1032 PHE Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1080 ASN Chi-restraints excluded: chain M residue 1081 ILE Chi-restraints excluded: chain M residue 1094 THR Chi-restraints excluded: chain M residue 1099 VAL Chi-restraints excluded: chain M residue 1138 GLU Chi-restraints excluded: chain M residue 1142 LEU Chi-restraints excluded: chain M residue 1224 THR Chi-restraints excluded: chain M residue 1297 THR Chi-restraints excluded: chain M residue 1312 GLU Chi-restraints excluded: chain M residue 1318 THR Chi-restraints excluded: chain M residue 1327 THR Chi-restraints excluded: chain N residue 15 ASP Chi-restraints excluded: chain N residue 50 MET Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 45 SER Chi-restraints excluded: chain O residue 68 VAL Chi-restraints excluded: chain P residue 71 SER Chi-restraints excluded: chain Q residue 48 THR Chi-restraints excluded: chain Q residue 68 VAL Chi-restraints excluded: chain Q residue 70 VAL Chi-restraints excluded: chain R residue 62 LEU Chi-restraints excluded: chain S residue 25 VAL Chi-restraints excluded: chain S residue 33 SER Chi-restraints excluded: chain S residue 36 THR Chi-restraints excluded: chain S residue 37 HIS Chi-restraints excluded: chain S residue 39 VAL Chi-restraints excluded: chain S residue 56 ASP Chi-restraints excluded: chain S residue 62 LEU Chi-restraints excluded: chain S residue 67 MET Chi-restraints excluded: chain S residue 68 VAL Chi-restraints excluded: chain T residue 115 LEU Chi-restraints excluded: chain T residue 265 VAL Chi-restraints excluded: chain T residue 274 VAL Chi-restraints excluded: chain U residue 8 ILE Chi-restraints excluded: chain U residue 18 ILE Chi-restraints excluded: chain U residue 28 VAL Chi-restraints excluded: chain U residue 69 THR Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain U residue 76 VAL Chi-restraints excluded: chain U residue 77 GLU Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 114 LEU Chi-restraints excluded: chain U residue 126 THR Chi-restraints excluded: chain U residue 127 LEU Chi-restraints excluded: chain U residue 155 LEU Chi-restraints excluded: chain U residue 179 ASP Chi-restraints excluded: chain U residue 188 VAL Chi-restraints excluded: chain U residue 199 THR Chi-restraints excluded: chain U residue 203 SER Chi-restraints excluded: chain U residue 232 VAL Chi-restraints excluded: chain U residue 233 LYS Chi-restraints excluded: chain U residue 241 LEU Chi-restraints excluded: chain U residue 258 HIS Chi-restraints excluded: chain U residue 268 LEU Chi-restraints excluded: chain U residue 272 PHE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 58 TYR Chi-restraints excluded: chain V residue 82 LEU Chi-restraints excluded: chain V residue 84 HIS Chi-restraints excluded: chain V residue 111 LEU Chi-restraints excluded: chain V residue 127 LEU Chi-restraints excluded: chain V residue 159 ASP Chi-restraints excluded: chain V residue 173 GLN Chi-restraints excluded: chain V residue 190 ASP Chi-restraints excluded: chain V residue 230 LEU Chi-restraints excluded: chain V residue 238 LEU Chi-restraints excluded: chain V residue 262 ASP Chi-restraints excluded: chain V residue 275 LEU Chi-restraints excluded: chain V residue 278 LEU Chi-restraints excluded: chain V residue 292 ASP Chi-restraints excluded: chain V residue 302 CYS Chi-restraints excluded: chain W residue 33 ILE Chi-restraints excluded: chain W residue 52 VAL Chi-restraints excluded: chain W residue 115 LEU Chi-restraints excluded: chain W residue 135 VAL Chi-restraints excluded: chain X residue 28 VAL Chi-restraints excluded: chain X residue 73 MET Chi-restraints excluded: chain X residue 124 LEU Chi-restraints excluded: chain X residue 125 LEU Chi-restraints excluded: chain X residue 131 GLU Chi-restraints excluded: chain X residue 150 LEU Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain X residue 203 SER Chi-restraints excluded: chain X residue 204 MET Chi-restraints excluded: chain X residue 216 MET Chi-restraints excluded: chain X residue 231 LEU Chi-restraints excluded: chain X residue 259 VAL Chi-restraints excluded: chain X residue 273 VAL Chi-restraints excluded: chain X residue 302 CYS Chi-restraints excluded: chain Y residue 21 VAL Chi-restraints excluded: chain Y residue 123 ASN Chi-restraints excluded: chain Y residue 144 LEU Chi-restraints excluded: chain Y residue 159 ASP Chi-restraints excluded: chain Y residue 190 ASP Chi-restraints excluded: chain Y residue 195 ILE Chi-restraints excluded: chain Y residue 231 LEU Chi-restraints excluded: chain Y residue 239 MET Chi-restraints excluded: chain Y residue 262 ASP Chi-restraints excluded: chain Y residue 285 GLN Chi-restraints excluded: chain Z residue 5 PHE Chi-restraints excluded: chain Z residue 20 LEU Chi-restraints excluded: chain Z residue 24 THR Chi-restraints excluded: chain Z residue 29 VAL Chi-restraints excluded: chain Z residue 98 ASP Chi-restraints excluded: chain Z residue 130 VAL Chi-restraints excluded: chain Z residue 139 SER Chi-restraints excluded: chain Z residue 140 VAL Chi-restraints excluded: chain Z residue 145 VAL Chi-restraints excluded: chain Z residue 148 ILE Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 225 LEU Chi-restraints excluded: chain Z residue 246 ASP Chi-restraints excluded: chain Z residue 276 ASP Chi-restraints excluded: chain Z residue 281 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1406 random chunks: chunk 838 optimal weight: 3.9990 chunk 541 optimal weight: 4.9990 chunk 809 optimal weight: 4.9990 chunk 408 optimal weight: 20.0000 chunk 266 optimal weight: 50.0000 chunk 262 optimal weight: 6.9990 chunk 861 optimal weight: 6.9990 chunk 923 optimal weight: 0.5980 chunk 670 optimal weight: 7.9990 chunk 126 optimal weight: 10.0000 chunk 1065 optimal weight: 0.0000 overall best weight: 2.9190 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1605 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1678 HIS ** A1800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2014 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 61 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 492 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1810 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1827 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1940 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 93 GLN ** G 322 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 484 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 711 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H1319 GLN ** I 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 708 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 726 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 748 HIS ** I 889 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 903 GLN J 290 HIS J 462 GLN J 643 GLN J 794 ASN ** J 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 915 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J1000 ASN ** J1223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 541 HIS ** K 915 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 526 ASN ** L 695 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 903 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 905 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 31 ASN ** W 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 278 ASN ** X 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 45 GLN ** Y 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 18 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7164 moved from start: 0.3066 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 115578 Z= 0.208 Angle : 0.633 12.806 157220 Z= 0.311 Chirality : 0.041 0.234 18061 Planarity : 0.004 0.098 20215 Dihedral : 4.933 87.302 15621 Min Nonbonded Distance : 2.067 Molprobity Statistics. All-atom Clashscore : 13.37 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.66 % Favored : 95.32 % Rotamer: Outliers : 4.03 % Allowed : 20.81 % Favored : 75.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.27 % 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: -0.04 (0.07), residues: 13999 helix: 0.85 (0.07), residues: 5933 sheet: -0.24 (0.13), residues: 1623 loop : -0.74 (0.08), residues: 6443 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP J1232 HIS 0.027 0.001 HIS J 290 PHE 0.038 0.001 PHE D 295 TYR 0.030 0.001 TYR L 813 ARG 0.016 0.000 ARG E 610 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27998 Ramachandran restraints generated. 13999 Oldfield, 0 Emsley, 13999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27998 Ramachandran restraints generated. 13999 Oldfield, 0 Emsley, 13999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2879 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 500 poor density : 2379 time to evaluate : 8.936 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: B 186 GLU cc_start: 0.6314 (mt-10) cc_final: 0.5435 (mt-10) REVERT: B 220 MET cc_start: 0.5798 (ttt) cc_final: 0.5186 (ttm) REVERT: B 432 MET cc_start: 0.6218 (mmt) cc_final: 0.5712 (mmm) REVERT: B 469 TRP cc_start: 0.6497 (t-100) cc_final: 0.6052 (t-100) REVERT: C 1610 TYR cc_start: 0.2216 (m-80) cc_final: 0.1994 (m-80) REVERT: C 1858 MET cc_start: 0.6409 (mmp) cc_final: 0.5253 (tmm) REVERT: C 2226 GLN cc_start: 0.6931 (tm-30) cc_final: 0.6631 (tm-30) REVERT: D 382 ARG cc_start: 0.4932 (tpp80) cc_final: 0.2103 (mtt180) REVERT: D 393 CYS cc_start: 0.7186 (m) cc_final: 0.6370 (t) REVERT: E 20 GLU cc_start: 0.6962 (tm-30) cc_final: 0.6630 (tm-30) REVERT: E 629 TYR cc_start: 0.7140 (m-80) cc_final: 0.6778 (m-80) REVERT: F 85 GLU cc_start: 0.7514 (tm-30) cc_final: 0.7281 (tm-30) REVERT: H 3 ASN cc_start: 0.5951 (OUTLIER) cc_final: 0.5431 (p0) REVERT: H 25 THR cc_start: 0.8684 (p) cc_final: 0.8359 (p) REVERT: H 355 LEU cc_start: 0.7806 (OUTLIER) cc_final: 0.7374 (pp) REVERT: H 429 TYR cc_start: 0.6618 (m-10) cc_final: 0.6315 (m-80) REVERT: H 475 MET cc_start: 0.5410 (mtm) cc_final: 0.5186 (mtt) REVERT: H 1028 ILE cc_start: 0.7605 (mm) cc_final: 0.7137 (mm) REVERT: H 1174 LEU cc_start: 0.7167 (mp) cc_final: 0.6963 (mp) REVERT: I 1 MET cc_start: 0.8632 (ppp) cc_final: 0.7836 (ppp) REVERT: I 18 ASP cc_start: 0.6576 (OUTLIER) cc_final: 0.6187 (p0) REVERT: I 488 MET cc_start: 0.7014 (mmm) cc_final: 0.5247 (mmm) REVERT: I 915 HIS cc_start: 0.5518 (m90) cc_final: 0.5091 (m170) REVERT: I 1059 ILE cc_start: 0.7563 (pt) cc_final: 0.7309 (pt) REVERT: J 115 MET cc_start: 0.4786 (ptt) cc_final: 0.4218 (ptt) REVERT: J 369 MET cc_start: 0.7034 (tpp) cc_final: 0.6832 (tpp) REVERT: J 371 ASN cc_start: 0.7936 (p0) cc_final: 0.7355 (p0) REVERT: J 855 GLU cc_start: 0.5010 (mm-30) cc_final: 0.4441 (mm-30) REVERT: J 1002 LEU cc_start: 0.7415 (OUTLIER) cc_final: 0.7147 (pt) REVERT: J 1049 TYR cc_start: 0.7187 (t80) cc_final: 0.6712 (t80) REVERT: J 1066 LYS cc_start: 0.7806 (ttmm) cc_final: 0.7321 (mtpp) REVERT: J 1146 GLU cc_start: 0.8395 (tp30) cc_final: 0.8162 (tp30) REVERT: J 1180 THR cc_start: 0.7638 (m) cc_final: 0.7432 (m) REVERT: J 1186 PHE cc_start: 0.5850 (m-10) cc_final: 0.5534 (m-10) REVERT: K 157 MET cc_start: 0.6147 (tmm) cc_final: 0.5179 (tmm) REVERT: K 324 ASP cc_start: 0.6458 (t0) cc_final: 0.6190 (t0) REVERT: K 405 ARG cc_start: 0.6407 (mpt-90) cc_final: 0.6024 (mmt-90) REVERT: K 580 GLU cc_start: 0.7676 (tp30) cc_final: 0.6779 (tt0) REVERT: K 640 HIS cc_start: 0.6931 (OUTLIER) cc_final: 0.6663 (t-90) REVERT: K 1075 TYR cc_start: 0.7342 (m-10) cc_final: 0.7012 (m-10) REVERT: K 1228 THR cc_start: 0.6820 (OUTLIER) cc_final: 0.6375 (t) REVERT: K 1248 HIS cc_start: 0.6207 (OUTLIER) cc_final: 0.5968 (t-170) REVERT: L 284 MET cc_start: 0.7528 (mmp) cc_final: 0.7126 (mmp) REVERT: L 475 MET cc_start: 0.4555 (mmt) cc_final: 0.4218 (mmt) REVERT: M 466 GLU cc_start: 0.7289 (OUTLIER) cc_final: 0.7023 (mp0) REVERT: M 760 MET cc_start: 0.5496 (tpp) cc_final: 0.5116 (tpp) REVERT: M 1008 LEU cc_start: 0.7314 (OUTLIER) cc_final: 0.7078 (tp) REVERT: M 1106 MET cc_start: 0.6352 (mtm) cc_final: 0.6066 (mtm) REVERT: M 1205 TYR cc_start: 0.6154 (m-10) cc_final: 0.5831 (m-10) REVERT: M 1244 TYR cc_start: 0.7307 (m-80) cc_final: 0.7084 (m-10) REVERT: M 1334 GLU cc_start: 0.7147 (tp30) cc_final: 0.6849 (tp30) REVERT: O 61 LYS cc_start: 0.6862 (mttt) cc_final: 0.6589 (ttmt) REVERT: Q 49 ARG cc_start: 0.6606 (tpp80) cc_final: 0.6197 (tpp80) REVERT: S 62 LEU cc_start: 0.7363 (OUTLIER) cc_final: 0.6905 (tp) REVERT: T 145 LEU cc_start: 0.7279 (tt) cc_final: 0.7072 (tp) REVERT: U 257 GLN cc_start: 0.7219 (mm-40) cc_final: 0.6921 (pm20) REVERT: U 258 HIS cc_start: 0.6879 (OUTLIER) cc_final: 0.6310 (m170) REVERT: U 268 LEU cc_start: 0.6683 (OUTLIER) cc_final: 0.6294 (tp) REVERT: V 58 TYR cc_start: 0.7023 (OUTLIER) cc_final: 0.5742 (t80) REVERT: W 56 LEU cc_start: 0.8185 (mt) cc_final: 0.7882 (mp) REVERT: W 186 TYR cc_start: 0.7106 (m-80) cc_final: 0.6546 (m-10) REVERT: X 43 HIS cc_start: 0.6664 (p90) cc_final: 0.6418 (p90) REVERT: X 297 ASN cc_start: 0.7753 (t0) cc_final: 0.7222 (t0) REVERT: Y 42 LYS cc_start: 0.4767 (mmtt) cc_final: 0.4012 (mptt) REVERT: Y 125 LEU cc_start: 0.8327 (pt) cc_final: 0.8032 (pp) REVERT: Y 274 MET cc_start: 0.7300 (tpp) cc_final: 0.6762 (tpp) REVERT: Z 284 GLN cc_start: 0.7514 (mp10) cc_final: 0.7197 (mp10) outliers start: 500 outliers final: 422 residues processed: 2671 average time/residue: 0.9418 time to fit residues: 4468.4375 Evaluate side-chains 2711 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 435 poor density : 2276 time to evaluate : 9.644 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1589 ASP Chi-restraints excluded: chain A residue 1593 MET Chi-restraints excluded: chain A residue 1823 ASN Chi-restraints excluded: chain A residue 1904 LEU Chi-restraints excluded: chain A residue 1916 VAL Chi-restraints excluded: chain A residue 2032 THR Chi-restraints excluded: chain A residue 2176 THR Chi-restraints excluded: chain A residue 2214 LEU Chi-restraints excluded: chain A residue 2216 LEU Chi-restraints excluded: chain A residue 2238 LEU Chi-restraints excluded: chain B residue 33 LEU Chi-restraints excluded: chain B residue 113 LEU Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 134 GLU Chi-restraints excluded: chain B residue 294 LEU Chi-restraints excluded: chain B residue 412 PHE Chi-restraints excluded: chain C residue 1502 VAL Chi-restraints excluded: chain C residue 1670 ASP Chi-restraints excluded: chain C residue 1697 CYS Chi-restraints excluded: chain C residue 1828 GLN Chi-restraints excluded: chain C residue 1883 THR Chi-restraints excluded: chain C residue 1946 ASP Chi-restraints excluded: chain C residue 2014 HIS Chi-restraints excluded: chain D residue 65 VAL Chi-restraints excluded: chain D residue 427 PHE Chi-restraints excluded: chain D residue 445 HIS Chi-restraints excluded: chain D residue 467 HIS Chi-restraints excluded: chain E residue 366 VAL Chi-restraints excluded: chain E residue 461 THR Chi-restraints excluded: chain E residue 513 ASP Chi-restraints excluded: chain E residue 541 SER Chi-restraints excluded: chain E residue 596 HIS Chi-restraints excluded: chain E residue 633 LEU Chi-restraints excluded: chain E residue 641 VAL Chi-restraints excluded: chain F residue 12 VAL Chi-restraints excluded: chain F residue 63 GLN Chi-restraints excluded: chain F residue 67 ASP Chi-restraints excluded: chain G residue 21 LEU Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 104 LEU Chi-restraints excluded: chain G residue 115 THR Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain G residue 161 TRP Chi-restraints excluded: chain G residue 171 GLU Chi-restraints excluded: chain G residue 341 LEU Chi-restraints excluded: chain G residue 343 TYR Chi-restraints excluded: chain G residue 407 CYS Chi-restraints excluded: chain G residue 413 LEU Chi-restraints excluded: chain G residue 432 LEU Chi-restraints excluded: chain G residue 490 GLU Chi-restraints excluded: chain G residue 491 VAL Chi-restraints excluded: chain G residue 516 SER Chi-restraints excluded: chain G residue 520 VAL Chi-restraints excluded: chain G residue 529 LEU Chi-restraints excluded: chain G residue 531 PHE Chi-restraints excluded: chain G residue 559 PHE Chi-restraints excluded: chain G residue 572 VAL Chi-restraints excluded: chain H residue 3 ASN Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 21 THR Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 91 MET Chi-restraints excluded: chain H residue 102 SER Chi-restraints excluded: chain H residue 131 LEU Chi-restraints excluded: chain H residue 142 THR Chi-restraints excluded: chain H residue 159 THR Chi-restraints excluded: chain H residue 160 VAL Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 224 LEU Chi-restraints excluded: chain H residue 226 THR Chi-restraints excluded: chain H residue 262 THR Chi-restraints excluded: chain H residue 283 ILE Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 358 ASP Chi-restraints excluded: chain H residue 437 VAL Chi-restraints excluded: chain H residue 517 VAL Chi-restraints excluded: chain H residue 524 VAL Chi-restraints excluded: chain H residue 527 ILE Chi-restraints excluded: chain H residue 602 THR Chi-restraints excluded: chain H residue 610 CYS Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 624 PHE Chi-restraints excluded: chain H residue 646 VAL Chi-restraints excluded: chain H residue 680 VAL Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 710 LEU Chi-restraints excluded: chain H residue 733 VAL Chi-restraints excluded: chain H residue 740 ASN Chi-restraints excluded: chain H residue 845 SER Chi-restraints excluded: chain H residue 869 HIS Chi-restraints excluded: chain H residue 892 VAL Chi-restraints excluded: chain H residue 923 VAL Chi-restraints excluded: chain H residue 928 LYS Chi-restraints excluded: chain H residue 937 VAL Chi-restraints excluded: chain H residue 954 ASP Chi-restraints excluded: chain H residue 997 THR Chi-restraints excluded: chain H residue 1034 LEU Chi-restraints excluded: chain H residue 1046 MET Chi-restraints excluded: chain H residue 1047 LEU Chi-restraints excluded: chain H residue 1053 SER Chi-restraints excluded: chain H residue 1054 CYS Chi-restraints excluded: chain H residue 1064 VAL Chi-restraints excluded: chain H residue 1094 THR Chi-restraints excluded: chain H residue 1096 VAL Chi-restraints excluded: chain H residue 1183 VAL Chi-restraints excluded: chain H residue 1198 CYS Chi-restraints excluded: chain H residue 1242 VAL Chi-restraints excluded: chain H residue 1299 THR Chi-restraints excluded: chain H residue 1318 THR Chi-restraints excluded: chain H residue 1349 THR Chi-restraints excluded: chain H residue 1356 VAL Chi-restraints excluded: chain I residue 18 ASP Chi-restraints excluded: chain I residue 20 LEU Chi-restraints excluded: chain I residue 69 SER Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain I residue 132 SER Chi-restraints excluded: chain I residue 159 THR Chi-restraints excluded: chain I residue 230 LEU Chi-restraints excluded: chain I residue 256 ASP Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 301 THR Chi-restraints excluded: chain I residue 313 VAL Chi-restraints excluded: chain I residue 409 THR Chi-restraints excluded: chain I residue 437 VAL Chi-restraints excluded: chain I residue 440 ILE Chi-restraints excluded: chain I residue 448 THR Chi-restraints excluded: chain I residue 517 VAL Chi-restraints excluded: chain I residue 542 CYS Chi-restraints excluded: chain I residue 545 ASN Chi-restraints excluded: chain I residue 617 VAL Chi-restraints excluded: chain I residue 627 ILE Chi-restraints excluded: chain I residue 640 HIS Chi-restraints excluded: chain I residue 684 VAL Chi-restraints excluded: chain I residue 687 ILE Chi-restraints excluded: chain I residue 730 VAL Chi-restraints excluded: chain I residue 769 ASP Chi-restraints excluded: chain I residue 856 MET Chi-restraints excluded: chain I residue 873 LEU Chi-restraints excluded: chain I residue 921 CYS Chi-restraints excluded: chain I residue 929 THR Chi-restraints excluded: chain I residue 1015 ILE Chi-restraints excluded: chain I residue 1037 VAL Chi-restraints excluded: chain I residue 1053 SER Chi-restraints excluded: chain I residue 1110 VAL Chi-restraints excluded: chain I residue 1133 HIS Chi-restraints excluded: chain I residue 1142 LEU Chi-restraints excluded: chain I residue 1184 ASN Chi-restraints excluded: chain I residue 1224 THR Chi-restraints excluded: chain I residue 1270 GLU Chi-restraints excluded: chain I residue 1327 THR Chi-restraints excluded: chain J residue 53 ILE Chi-restraints excluded: chain J residue 126 THR Chi-restraints excluded: chain J residue 202 LEU Chi-restraints excluded: chain J residue 222 LYS Chi-restraints excluded: chain J residue 290 HIS Chi-restraints excluded: chain J residue 291 ILE Chi-restraints excluded: chain J residue 319 HIS Chi-restraints excluded: chain J residue 322 LEU Chi-restraints excluded: chain J residue 333 THR Chi-restraints excluded: chain J residue 345 SER Chi-restraints excluded: chain J residue 408 THR Chi-restraints excluded: chain J residue 426 THR Chi-restraints excluded: chain J residue 432 ASN Chi-restraints excluded: chain J residue 446 LEU Chi-restraints excluded: chain J residue 517 VAL Chi-restraints excluded: chain J residue 518 VAL Chi-restraints excluded: chain J residue 524 VAL Chi-restraints excluded: chain J residue 530 TYR Chi-restraints excluded: chain J residue 531 THR Chi-restraints excluded: chain J residue 542 CYS Chi-restraints excluded: chain J residue 655 THR Chi-restraints excluded: chain J residue 671 LEU Chi-restraints excluded: chain J residue 704 SER Chi-restraints excluded: chain J residue 748 HIS Chi-restraints excluded: chain J residue 798 CYS Chi-restraints excluded: chain J residue 863 ASP Chi-restraints excluded: chain J residue 883 VAL Chi-restraints excluded: chain J residue 886 VAL Chi-restraints excluded: chain J residue 900 ASP Chi-restraints excluded: chain J residue 987 LEU Chi-restraints excluded: chain J residue 989 SER Chi-restraints excluded: chain J residue 1002 LEU Chi-restraints excluded: chain J residue 1008 LEU Chi-restraints excluded: chain J residue 1081 ILE Chi-restraints excluded: chain J residue 1099 VAL Chi-restraints excluded: chain J residue 1102 VAL Chi-restraints excluded: chain J residue 1215 TYR Chi-restraints excluded: chain J residue 1224 THR Chi-restraints excluded: chain J residue 1264 GLN Chi-restraints excluded: chain J residue 1297 THR Chi-restraints excluded: chain J residue 1298 ASP Chi-restraints excluded: chain J residue 1346 THR Chi-restraints excluded: chain J residue 1356 VAL Chi-restraints excluded: chain K residue 69 SER Chi-restraints excluded: chain K residue 102 SER Chi-restraints excluded: chain K residue 108 THR Chi-restraints excluded: chain K residue 132 SER Chi-restraints excluded: chain K residue 158 HIS Chi-restraints excluded: chain K residue 167 THR Chi-restraints excluded: chain K residue 201 THR Chi-restraints excluded: chain K residue 230 LEU Chi-restraints excluded: chain K residue 260 THR Chi-restraints excluded: chain K residue 276 THR Chi-restraints excluded: chain K residue 301 THR Chi-restraints excluded: chain K residue 388 ASN Chi-restraints excluded: chain K residue 427 THR Chi-restraints excluded: chain K residue 437 VAL Chi-restraints excluded: chain K residue 440 ILE Chi-restraints excluded: chain K residue 466 GLU Chi-restraints excluded: chain K residue 478 LEU Chi-restraints excluded: chain K residue 524 VAL Chi-restraints excluded: chain K residue 557 VAL Chi-restraints excluded: chain K residue 575 THR Chi-restraints excluded: chain K residue 589 ASP Chi-restraints excluded: chain K residue 606 TYR Chi-restraints excluded: chain K residue 640 HIS Chi-restraints excluded: chain K residue 678 VAL Chi-restraints excluded: chain K residue 685 THR Chi-restraints excluded: chain K residue 730 VAL Chi-restraints excluded: chain K residue 733 VAL Chi-restraints excluded: chain K residue 757 LEU Chi-restraints excluded: chain K residue 775 ASP Chi-restraints excluded: chain K residue 787 CYS Chi-restraints excluded: chain K residue 818 LEU Chi-restraints excluded: chain K residue 858 THR Chi-restraints excluded: chain K residue 861 VAL Chi-restraints excluded: chain K residue 886 VAL Chi-restraints excluded: chain K residue 890 VAL Chi-restraints excluded: chain K residue 987 LEU Chi-restraints excluded: chain K residue 1001 VAL Chi-restraints excluded: chain K residue 1007 THR Chi-restraints excluded: chain K residue 1019 SER Chi-restraints excluded: chain K residue 1027 HIS Chi-restraints excluded: chain K residue 1057 VAL Chi-restraints excluded: chain K residue 1081 ILE Chi-restraints excluded: chain K residue 1104 THR Chi-restraints excluded: chain K residue 1116 VAL Chi-restraints excluded: chain K residue 1141 GLN Chi-restraints excluded: chain K residue 1144 ASP Chi-restraints excluded: chain K residue 1145 THR Chi-restraints excluded: chain K residue 1151 LEU Chi-restraints excluded: chain K residue 1164 THR Chi-restraints excluded: chain K residue 1228 THR Chi-restraints excluded: chain K residue 1248 HIS Chi-restraints excluded: chain K residue 1297 THR Chi-restraints excluded: chain K residue 1328 THR Chi-restraints excluded: chain L residue 151 ILE Chi-restraints excluded: chain L residue 167 THR Chi-restraints excluded: chain L residue 213 SER Chi-restraints excluded: chain L residue 224 LEU Chi-restraints excluded: chain L residue 230 LEU Chi-restraints excluded: chain L residue 253 SER Chi-restraints excluded: chain L residue 263 THR Chi-restraints excluded: chain L residue 301 THR Chi-restraints excluded: chain L residue 333 THR Chi-restraints excluded: chain L residue 355 LEU Chi-restraints excluded: chain L residue 364 GLU Chi-restraints excluded: chain L residue 375 VAL Chi-restraints excluded: chain L residue 388 ASN Chi-restraints excluded: chain L residue 414 VAL Chi-restraints excluded: chain L residue 437 VAL Chi-restraints excluded: chain L residue 443 VAL Chi-restraints excluded: chain L residue 478 LEU Chi-restraints excluded: chain L residue 517 VAL Chi-restraints excluded: chain L residue 524 VAL Chi-restraints excluded: chain L residue 542 CYS Chi-restraints excluded: chain L residue 575 THR Chi-restraints excluded: chain L residue 600 THR Chi-restraints excluded: chain L residue 601 VAL Chi-restraints excluded: chain L residue 625 LEU Chi-restraints excluded: chain L residue 680 VAL Chi-restraints excluded: chain L residue 685 THR Chi-restraints excluded: chain L residue 754 VAL Chi-restraints excluded: chain L residue 763 ASP Chi-restraints excluded: chain L residue 779 THR Chi-restraints excluded: chain L residue 781 GLN Chi-restraints excluded: chain L residue 921 CYS Chi-restraints excluded: chain L residue 934 SER Chi-restraints excluded: chain L residue 969 HIS Chi-restraints excluded: chain L residue 987 LEU Chi-restraints excluded: chain L residue 1002 LEU Chi-restraints excluded: chain L residue 1047 LEU Chi-restraints excluded: chain L residue 1055 THR Chi-restraints excluded: chain L residue 1057 VAL Chi-restraints excluded: chain L residue 1099 VAL Chi-restraints excluded: chain L residue 1160 ASN Chi-restraints excluded: chain L residue 1183 VAL Chi-restraints excluded: chain L residue 1207 THR Chi-restraints excluded: chain L residue 1223 GLN Chi-restraints excluded: chain L residue 1224 THR Chi-restraints excluded: chain L residue 1248 HIS Chi-restraints excluded: chain L residue 1287 LEU Chi-restraints excluded: chain L residue 1358 GLU Chi-restraints excluded: chain M residue 95 VAL Chi-restraints excluded: chain M residue 109 SER Chi-restraints excluded: chain M residue 126 THR Chi-restraints excluded: chain M residue 146 THR Chi-restraints excluded: chain M residue 159 THR Chi-restraints excluded: chain M residue 160 VAL Chi-restraints excluded: chain M residue 167 THR Chi-restraints excluded: chain M residue 192 VAL Chi-restraints excluded: chain M residue 202 LEU Chi-restraints excluded: chain M residue 224 LEU Chi-restraints excluded: chain M residue 236 ARG Chi-restraints excluded: chain M residue 262 THR Chi-restraints excluded: chain M residue 265 SER Chi-restraints excluded: chain M residue 313 VAL Chi-restraints excluded: chain M residue 320 SER Chi-restraints excluded: chain M residue 408 THR Chi-restraints excluded: chain M residue 437 VAL Chi-restraints excluded: chain M residue 466 GLU Chi-restraints excluded: chain M residue 478 LEU Chi-restraints excluded: chain M residue 518 VAL Chi-restraints excluded: chain M residue 524 VAL Chi-restraints excluded: chain M residue 528 THR Chi-restraints excluded: chain M residue 539 PHE Chi-restraints excluded: chain M residue 553 THR Chi-restraints excluded: chain M residue 613 VAL Chi-restraints excluded: chain M residue 625 LEU Chi-restraints excluded: chain M residue 680 VAL Chi-restraints excluded: chain M residue 695 ASN Chi-restraints excluded: chain M residue 703 LEU Chi-restraints excluded: chain M residue 893 LEU Chi-restraints excluded: chain M residue 935 LEU Chi-restraints excluded: chain M residue 997 THR Chi-restraints excluded: chain M residue 1008 LEU Chi-restraints excluded: chain M residue 1022 LEU Chi-restraints excluded: chain M residue 1032 PHE Chi-restraints excluded: chain M residue 1035 THR Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1080 ASN Chi-restraints excluded: chain M residue 1081 ILE Chi-restraints excluded: chain M residue 1094 THR Chi-restraints excluded: chain M residue 1099 VAL Chi-restraints excluded: chain M residue 1142 LEU Chi-restraints excluded: chain M residue 1224 THR Chi-restraints excluded: chain M residue 1297 THR Chi-restraints excluded: chain M residue 1312 GLU Chi-restraints excluded: chain M residue 1318 THR Chi-restraints excluded: chain M residue 1327 THR Chi-restraints excluded: chain M residue 1356 VAL Chi-restraints excluded: chain N residue 15 ASP Chi-restraints excluded: chain N residue 50 MET Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 45 SER Chi-restraints excluded: chain O residue 68 VAL Chi-restraints excluded: chain P residue 71 SER Chi-restraints excluded: chain Q residue 48 THR Chi-restraints excluded: chain Q residue 68 VAL Chi-restraints excluded: chain R residue 62 LEU Chi-restraints excluded: chain S residue 25 VAL Chi-restraints excluded: chain S residue 33 SER Chi-restraints excluded: chain S residue 36 THR Chi-restraints excluded: chain S residue 37 HIS Chi-restraints excluded: chain S residue 39 VAL Chi-restraints excluded: chain S residue 62 LEU Chi-restraints excluded: chain S residue 67 MET Chi-restraints excluded: chain S residue 68 VAL Chi-restraints excluded: chain T residue 93 ASN Chi-restraints excluded: chain T residue 115 LEU Chi-restraints excluded: chain T residue 265 VAL Chi-restraints excluded: chain T residue 274 VAL Chi-restraints excluded: chain U residue 8 ILE Chi-restraints excluded: chain U residue 28 VAL Chi-restraints excluded: chain U residue 69 THR Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain U residue 77 GLU Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 114 LEU Chi-restraints excluded: chain U residue 126 THR Chi-restraints excluded: chain U residue 127 LEU Chi-restraints excluded: chain U residue 179 ASP Chi-restraints excluded: chain U residue 188 VAL Chi-restraints excluded: chain U residue 199 THR Chi-restraints excluded: chain U residue 203 SER Chi-restraints excluded: chain U residue 233 LYS Chi-restraints excluded: chain U residue 241 LEU Chi-restraints excluded: chain U residue 258 HIS Chi-restraints excluded: chain U residue 268 LEU Chi-restraints excluded: chain U residue 272 PHE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 58 TYR Chi-restraints excluded: chain V residue 82 LEU Chi-restraints excluded: chain V residue 84 HIS Chi-restraints excluded: chain V residue 111 LEU Chi-restraints excluded: chain V residue 127 LEU Chi-restraints excluded: chain V residue 159 ASP Chi-restraints excluded: chain V residue 173 GLN Chi-restraints excluded: chain V residue 190 ASP Chi-restraints excluded: chain V residue 230 LEU Chi-restraints excluded: chain V residue 238 LEU Chi-restraints excluded: chain V residue 262 ASP Chi-restraints excluded: chain V residue 275 LEU Chi-restraints excluded: chain V residue 292 ASP Chi-restraints excluded: chain V residue 302 CYS Chi-restraints excluded: chain W residue 52 VAL Chi-restraints excluded: chain W residue 57 VAL Chi-restraints excluded: chain W residue 115 LEU Chi-restraints excluded: chain W residue 135 VAL Chi-restraints excluded: chain X residue 73 MET Chi-restraints excluded: chain X residue 125 LEU Chi-restraints excluded: chain X residue 131 GLU Chi-restraints excluded: chain X residue 150 LEU Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain X residue 203 SER Chi-restraints excluded: chain X residue 204 MET Chi-restraints excluded: chain X residue 216 MET Chi-restraints excluded: chain X residue 259 VAL Chi-restraints excluded: chain X residue 264 GLU Chi-restraints excluded: chain X residue 302 CYS Chi-restraints excluded: chain Y residue 21 VAL Chi-restraints excluded: chain Y residue 144 LEU Chi-restraints excluded: chain Y residue 159 ASP Chi-restraints excluded: chain Y residue 195 ILE Chi-restraints excluded: chain Y residue 209 ASN Chi-restraints excluded: chain Y residue 231 LEU Chi-restraints excluded: chain Y residue 262 ASP Chi-restraints excluded: chain Y residue 285 GLN Chi-restraints excluded: chain Z residue 5 PHE Chi-restraints excluded: chain Z residue 20 LEU Chi-restraints excluded: chain Z residue 24 THR Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 98 ASP Chi-restraints excluded: chain Z residue 130 VAL Chi-restraints excluded: chain Z residue 139 SER Chi-restraints excluded: chain Z residue 140 VAL Chi-restraints excluded: chain Z residue 145 VAL Chi-restraints excluded: chain Z residue 148 ILE Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 225 LEU Chi-restraints excluded: chain Z residue 246 ASP Chi-restraints excluded: chain Z residue 276 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1406 random chunks: chunk 1232 optimal weight: 8.9990 chunk 1298 optimal weight: 0.0970 chunk 1184 optimal weight: 5.9990 chunk 1262 optimal weight: 10.0000 chunk 1297 optimal weight: 2.9990 chunk 760 optimal weight: 7.9990 chunk 550 optimal weight: 8.9990 chunk 991 optimal weight: 3.9990 chunk 387 optimal weight: 8.9990 chunk 1141 optimal weight: 8.9990 chunk 1194 optimal weight: 8.9990 overall best weight: 4.2186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1605 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1678 HIS ** A1691 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1856 GLN ** A2014 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 61 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 492 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1810 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1827 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1940 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 93 GLN G 139 ASN ** G 322 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 484 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 199 ASN ** H 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 711 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H1319 GLN ** I 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 708 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 726 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 903 GLN ** I1000 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1248 HIS J 643 GLN ** J 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 915 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 484 GLN ** K 915 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K1363 GLN L 326 ASN ** L 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 620 ASN ** L 695 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 903 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 147 ASN W 31 ASN W 93 ASN ** W 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 266 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 278 ASN ** X 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 18 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7191 moved from start: 0.3186 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.069 115578 Z= 0.247 Angle : 0.655 13.173 157220 Z= 0.323 Chirality : 0.042 0.236 18061 Planarity : 0.004 0.055 20215 Dihedral : 4.962 85.336 15621 Min Nonbonded Distance : 2.069 Molprobity Statistics. All-atom Clashscore : 14.16 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.80 % Favored : 95.18 % Rotamer: Outliers : 4.17 % Allowed : 21.09 % Favored : 74.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.27 % 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: -0.10 (0.07), residues: 13999 helix: 0.81 (0.07), residues: 5987 sheet: -0.28 (0.13), residues: 1614 loop : -0.79 (0.08), residues: 6398 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.002 TRP J1232 HIS 0.028 0.001 HIS J 290 PHE 0.039 0.002 PHE D 295 TYR 0.040 0.002 TYR J1254 ARG 0.010 0.000 ARG F 43 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27998 Ramachandran restraints generated. 13999 Oldfield, 0 Emsley, 13999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27998 Ramachandran restraints generated. 13999 Oldfield, 0 Emsley, 13999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2826 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 517 poor density : 2309 time to evaluate : 9.647 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 2112 LEU cc_start: 0.5345 (tt) cc_final: 0.5006 (mt) REVERT: A 2235 MET cc_start: 0.6981 (mtt) cc_final: 0.6403 (mtt) REVERT: B 186 GLU cc_start: 0.6310 (mt-10) cc_final: 0.5528 (mt-10) REVERT: B 220 MET cc_start: 0.5816 (ttt) cc_final: 0.5195 (ttm) REVERT: B 432 MET cc_start: 0.6223 (mmt) cc_final: 0.5724 (mmm) REVERT: B 469 TRP cc_start: 0.6519 (t-100) cc_final: 0.6071 (t-100) REVERT: C 1610 TYR cc_start: 0.2236 (m-80) cc_final: 0.2019 (m-80) REVERT: C 1858 MET cc_start: 0.6433 (mmp) cc_final: 0.5200 (tmm) REVERT: C 2226 GLN cc_start: 0.6569 (tm-30) cc_final: 0.6151 (tm-30) REVERT: D 287 MET cc_start: 0.3136 (ptt) cc_final: 0.2880 (tmm) REVERT: D 393 CYS cc_start: 0.7184 (m) cc_final: 0.6369 (t) REVERT: E 20 GLU cc_start: 0.6937 (tm-30) cc_final: 0.6581 (tm-30) REVERT: E 629 TYR cc_start: 0.7166 (m-80) cc_final: 0.6806 (m-80) REVERT: F 85 GLU cc_start: 0.7584 (tm-30) cc_final: 0.7346 (tm-30) REVERT: F 593 HIS cc_start: -0.0801 (OUTLIER) cc_final: -0.1837 (m90) REVERT: H 3 ASN cc_start: 0.5714 (OUTLIER) cc_final: 0.5163 (p0) REVERT: H 25 THR cc_start: 0.8722 (p) cc_final: 0.8387 (p) REVERT: H 355 LEU cc_start: 0.7824 (OUTLIER) cc_final: 0.7404 (pp) REVERT: H 429 TYR cc_start: 0.6638 (m-10) cc_final: 0.6334 (m-80) REVERT: H 1028 ILE cc_start: 0.7611 (mm) cc_final: 0.7169 (mm) REVERT: I 1 MET cc_start: 0.8642 (ppp) cc_final: 0.7918 (ppp) REVERT: I 3 ASN cc_start: 0.8128 (p0) cc_final: 0.7872 (p0) REVERT: I 915 HIS cc_start: 0.5489 (m90) cc_final: 0.5055 (m170) REVERT: I 1059 ILE cc_start: 0.7588 (pt) cc_final: 0.7285 (pt) REVERT: J 115 MET cc_start: 0.4831 (ptt) cc_final: 0.4229 (ptt) REVERT: J 369 MET cc_start: 0.6824 (tpp) cc_final: 0.6594 (tpp) REVERT: J 371 ASN cc_start: 0.8022 (p0) cc_final: 0.7407 (p0) REVERT: J 1002 LEU cc_start: 0.7478 (OUTLIER) cc_final: 0.7178 (pt) REVERT: J 1049 TYR cc_start: 0.7212 (t80) cc_final: 0.6776 (t80) REVERT: J 1066 LYS cc_start: 0.7797 (ttmm) cc_final: 0.7393 (mtpp) REVERT: J 1071 ILE cc_start: 0.5337 (OUTLIER) cc_final: 0.4289 (pt) REVERT: J 1075 TYR cc_start: 0.6346 (m-10) cc_final: 0.5914 (m-10) REVERT: J 1146 GLU cc_start: 0.8403 (tp30) cc_final: 0.8143 (tp30) REVERT: J 1180 THR cc_start: 0.7600 (m) cc_final: 0.7391 (m) REVERT: J 1186 PHE cc_start: 0.5688 (m-10) cc_final: 0.5448 (m-10) REVERT: J 1265 TYR cc_start: 0.7570 (m-80) cc_final: 0.7207 (m-10) REVERT: K 157 MET cc_start: 0.6160 (tmm) cc_final: 0.5177 (tmm) REVERT: K 324 ASP cc_start: 0.6511 (t0) cc_final: 0.6235 (t0) REVERT: K 493 ARG cc_start: 0.7425 (mmp80) cc_final: 0.7141 (mmp-170) REVERT: K 580 GLU cc_start: 0.7789 (tp30) cc_final: 0.7062 (tt0) REVERT: K 862 GLU cc_start: 0.7785 (OUTLIER) cc_final: 0.6748 (pm20) REVERT: K 1228 THR cc_start: 0.7005 (OUTLIER) cc_final: 0.6609 (t) REVERT: K 1248 HIS cc_start: 0.6247 (OUTLIER) cc_final: 0.6003 (t-170) REVERT: L 475 MET cc_start: 0.4672 (mmt) cc_final: 0.4358 (mmt) REVERT: L 536 PHE cc_start: 0.5696 (m-10) cc_final: 0.5325 (m-10) REVERT: M 466 GLU cc_start: 0.7312 (OUTLIER) cc_final: 0.7075 (mp0) REVERT: M 760 MET cc_start: 0.5695 (tpp) cc_final: 0.5270 (tpp) REVERT: M 1106 MET cc_start: 0.6531 (mtm) cc_final: 0.6240 (mtm) REVERT: M 1262 CYS cc_start: 0.4802 (m) cc_final: 0.4589 (m) REVERT: M 1334 GLU cc_start: 0.7175 (tp30) cc_final: 0.6901 (tp30) REVERT: Q 49 ARG cc_start: 0.6570 (tpp80) cc_final: 0.6165 (tpp80) REVERT: S 62 LEU cc_start: 0.7403 (OUTLIER) cc_final: 0.6932 (tp) REVERT: T 145 LEU cc_start: 0.7290 (tt) cc_final: 0.7044 (tp) REVERT: U 4 MET cc_start: 0.5232 (tpt) cc_final: 0.4670 (tpt) REVERT: U 257 GLN cc_start: 0.7247 (mm-40) cc_final: 0.6926 (pm20) REVERT: U 258 HIS cc_start: 0.6886 (OUTLIER) cc_final: 0.6324 (m170) REVERT: U 268 LEU cc_start: 0.6706 (OUTLIER) cc_final: 0.6299 (tp) REVERT: V 58 TYR cc_start: 0.6976 (OUTLIER) cc_final: 0.5773 (t80) REVERT: V 279 ASP cc_start: 0.6052 (m-30) cc_final: 0.5815 (m-30) REVERT: W 186 TYR cc_start: 0.7157 (m-80) cc_final: 0.6789 (m-10) REVERT: X 43 HIS cc_start: 0.6603 (p90) cc_final: 0.6364 (p90) REVERT: X 153 MET cc_start: 0.6466 (tpp) cc_final: 0.6175 (tpp) REVERT: X 297 ASN cc_start: 0.7792 (t0) cc_final: 0.7170 (t0) REVERT: Y 42 LYS cc_start: 0.4749 (mmtt) cc_final: 0.3978 (mptt) REVERT: Y 125 LEU cc_start: 0.8367 (pt) cc_final: 0.8093 (pp) REVERT: Y 274 MET cc_start: 0.7234 (tpp) cc_final: 0.6882 (tpp) REVERT: Z 260 ASN cc_start: 0.6439 (t0) cc_final: 0.6174 (t0) REVERT: Z 284 GLN cc_start: 0.7572 (mp10) cc_final: 0.7234 (mp10) outliers start: 517 outliers final: 443 residues processed: 2618 average time/residue: 0.9151 time to fit residues: 4257.0847 Evaluate side-chains 2710 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 456 poor density : 2254 time to evaluate : 9.647 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1589 ASP Chi-restraints excluded: chain A residue 1823 ASN Chi-restraints excluded: chain A residue 1880 LEU Chi-restraints excluded: chain A residue 1904 LEU Chi-restraints excluded: chain A residue 1916 VAL Chi-restraints excluded: chain A residue 2032 THR Chi-restraints excluded: chain A residue 2176 THR Chi-restraints excluded: chain A residue 2214 LEU Chi-restraints excluded: chain A residue 2216 LEU Chi-restraints excluded: chain A residue 2238 LEU Chi-restraints excluded: chain B residue 113 LEU Chi-restraints excluded: chain B residue 128 LEU Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 134 GLU Chi-restraints excluded: chain B residue 294 LEU Chi-restraints excluded: chain B residue 350 ASP Chi-restraints excluded: chain B residue 412 PHE Chi-restraints excluded: chain B residue 509 HIS Chi-restraints excluded: chain C residue 1502 VAL Chi-restraints excluded: chain C residue 1670 ASP Chi-restraints excluded: chain C residue 1697 CYS Chi-restraints excluded: chain C residue 1828 GLN Chi-restraints excluded: chain C residue 1883 THR Chi-restraints excluded: chain C residue 1946 ASP Chi-restraints excluded: chain C residue 2014 HIS Chi-restraints excluded: chain D residue 65 VAL Chi-restraints excluded: chain D residue 427 PHE Chi-restraints excluded: chain D residue 445 HIS Chi-restraints excluded: chain D residue 467 HIS Chi-restraints excluded: chain E residue 366 VAL Chi-restraints excluded: chain E residue 461 THR Chi-restraints excluded: chain E residue 513 ASP Chi-restraints excluded: chain E residue 541 SER Chi-restraints excluded: chain E residue 596 HIS Chi-restraints excluded: chain E residue 633 LEU Chi-restraints excluded: chain E residue 641 VAL Chi-restraints excluded: chain F residue 12 VAL Chi-restraints excluded: chain F residue 22 ASN Chi-restraints excluded: chain F residue 63 GLN Chi-restraints excluded: chain F residue 67 ASP Chi-restraints excluded: chain F residue 593 HIS Chi-restraints excluded: chain G residue 21 LEU Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 104 LEU Chi-restraints excluded: chain G residue 115 THR Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain G residue 341 LEU Chi-restraints excluded: chain G residue 343 TYR Chi-restraints excluded: chain G residue 407 CYS Chi-restraints excluded: chain G residue 432 LEU Chi-restraints excluded: chain G residue 490 GLU Chi-restraints excluded: chain G residue 491 VAL Chi-restraints excluded: chain G residue 516 SER Chi-restraints excluded: chain G residue 520 VAL Chi-restraints excluded: chain G residue 529 LEU Chi-restraints excluded: chain G residue 531 PHE Chi-restraints excluded: chain G residue 559 PHE Chi-restraints excluded: chain G residue 572 VAL Chi-restraints excluded: chain H residue 3 ASN Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 21 THR Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 91 MET Chi-restraints excluded: chain H residue 102 SER Chi-restraints excluded: chain H residue 131 LEU Chi-restraints excluded: chain H residue 142 THR Chi-restraints excluded: chain H residue 159 THR Chi-restraints excluded: chain H residue 160 VAL Chi-restraints excluded: chain H residue 224 LEU Chi-restraints excluded: chain H residue 226 THR Chi-restraints excluded: chain H residue 262 THR Chi-restraints excluded: chain H residue 283 ILE Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 358 ASP Chi-restraints excluded: chain H residue 437 VAL Chi-restraints excluded: chain H residue 517 VAL Chi-restraints excluded: chain H residue 524 VAL Chi-restraints excluded: chain H residue 527 ILE Chi-restraints excluded: chain H residue 602 THR Chi-restraints excluded: chain H residue 610 CYS Chi-restraints excluded: chain H residue 646 VAL Chi-restraints excluded: chain H residue 680 VAL Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 710 LEU Chi-restraints excluded: chain H residue 733 VAL Chi-restraints excluded: chain H residue 740 ASN Chi-restraints excluded: chain H residue 845 SER Chi-restraints excluded: chain H residue 869 HIS Chi-restraints excluded: chain H residue 892 VAL Chi-restraints excluded: chain H residue 900 ASP Chi-restraints excluded: chain H residue 923 VAL Chi-restraints excluded: chain H residue 928 LYS Chi-restraints excluded: chain H residue 937 VAL Chi-restraints excluded: chain H residue 954 ASP Chi-restraints excluded: chain H residue 997 THR Chi-restraints excluded: chain H residue 1034 LEU Chi-restraints excluded: chain H residue 1046 MET Chi-restraints excluded: chain H residue 1047 LEU Chi-restraints excluded: chain H residue 1053 SER Chi-restraints excluded: chain H residue 1054 CYS Chi-restraints excluded: chain H residue 1064 VAL Chi-restraints excluded: chain H residue 1094 THR Chi-restraints excluded: chain H residue 1096 VAL Chi-restraints excluded: chain H residue 1183 VAL Chi-restraints excluded: chain H residue 1198 CYS Chi-restraints excluded: chain H residue 1242 VAL Chi-restraints excluded: chain H residue 1299 THR Chi-restraints excluded: chain H residue 1318 THR Chi-restraints excluded: chain H residue 1349 THR Chi-restraints excluded: chain H residue 1356 VAL Chi-restraints excluded: chain I residue 18 ASP Chi-restraints excluded: chain I residue 20 LEU Chi-restraints excluded: chain I residue 69 SER Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain I residue 132 SER Chi-restraints excluded: chain I residue 159 THR Chi-restraints excluded: chain I residue 230 LEU Chi-restraints excluded: chain I residue 256 ASP Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 301 THR Chi-restraints excluded: chain I residue 313 VAL Chi-restraints excluded: chain I residue 409 THR Chi-restraints excluded: chain I residue 437 VAL Chi-restraints excluded: chain I residue 440 ILE Chi-restraints excluded: chain I residue 441 ASP Chi-restraints excluded: chain I residue 448 THR Chi-restraints excluded: chain I residue 517 VAL Chi-restraints excluded: chain I residue 542 CYS Chi-restraints excluded: chain I residue 545 ASN Chi-restraints excluded: chain I residue 617 VAL Chi-restraints excluded: chain I residue 627 ILE Chi-restraints excluded: chain I residue 640 HIS Chi-restraints excluded: chain I residue 684 VAL Chi-restraints excluded: chain I residue 687 ILE Chi-restraints excluded: chain I residue 730 VAL Chi-restraints excluded: chain I residue 782 LYS Chi-restraints excluded: chain I residue 786 LEU Chi-restraints excluded: chain I residue 856 MET Chi-restraints excluded: chain I residue 873 LEU Chi-restraints excluded: chain I residue 921 CYS Chi-restraints excluded: chain I residue 929 THR Chi-restraints excluded: chain I residue 1015 ILE Chi-restraints excluded: chain I residue 1037 VAL Chi-restraints excluded: chain I residue 1053 SER Chi-restraints excluded: chain I residue 1110 VAL Chi-restraints excluded: chain I residue 1133 HIS Chi-restraints excluded: chain I residue 1142 LEU Chi-restraints excluded: chain I residue 1184 ASN Chi-restraints excluded: chain I residue 1224 THR Chi-restraints excluded: chain I residue 1270 GLU Chi-restraints excluded: chain I residue 1296 ASP Chi-restraints excluded: chain I residue 1327 THR Chi-restraints excluded: chain J residue 53 ILE Chi-restraints excluded: chain J residue 126 THR Chi-restraints excluded: chain J residue 202 LEU Chi-restraints excluded: chain J residue 222 LYS Chi-restraints excluded: chain J residue 290 HIS Chi-restraints excluded: chain J residue 291 ILE Chi-restraints excluded: chain J residue 319 HIS Chi-restraints excluded: chain J residue 333 THR Chi-restraints excluded: chain J residue 345 SER Chi-restraints excluded: chain J residue 408 THR Chi-restraints excluded: chain J residue 426 THR Chi-restraints excluded: chain J residue 432 ASN Chi-restraints excluded: chain J residue 446 LEU Chi-restraints excluded: chain J residue 517 VAL Chi-restraints excluded: chain J residue 518 VAL Chi-restraints excluded: chain J residue 524 VAL Chi-restraints excluded: chain J residue 530 TYR Chi-restraints excluded: chain J residue 531 THR Chi-restraints excluded: chain J residue 542 CYS Chi-restraints excluded: chain J residue 589 ASP Chi-restraints excluded: chain J residue 671 LEU Chi-restraints excluded: chain J residue 687 ILE Chi-restraints excluded: chain J residue 704 SER Chi-restraints excluded: chain J residue 748 HIS Chi-restraints excluded: chain J residue 798 CYS Chi-restraints excluded: chain J residue 863 ASP Chi-restraints excluded: chain J residue 883 VAL Chi-restraints excluded: chain J residue 886 VAL Chi-restraints excluded: chain J residue 900 ASP Chi-restraints excluded: chain J residue 937 VAL Chi-restraints excluded: chain J residue 987 LEU Chi-restraints excluded: chain J residue 989 SER Chi-restraints excluded: chain J residue 1002 LEU Chi-restraints excluded: chain J residue 1008 LEU Chi-restraints excluded: chain J residue 1052 LYS Chi-restraints excluded: chain J residue 1071 ILE Chi-restraints excluded: chain J residue 1081 ILE Chi-restraints excluded: chain J residue 1099 VAL Chi-restraints excluded: chain J residue 1102 VAL Chi-restraints excluded: chain J residue 1215 TYR Chi-restraints excluded: chain J residue 1224 THR Chi-restraints excluded: chain J residue 1277 THR Chi-restraints excluded: chain J residue 1297 THR Chi-restraints excluded: chain J residue 1346 THR Chi-restraints excluded: chain J residue 1356 VAL Chi-restraints excluded: chain K residue 69 SER Chi-restraints excluded: chain K residue 102 SER Chi-restraints excluded: chain K residue 108 THR Chi-restraints excluded: chain K residue 132 SER Chi-restraints excluded: chain K residue 158 HIS Chi-restraints excluded: chain K residue 167 THR Chi-restraints excluded: chain K residue 201 THR Chi-restraints excluded: chain K residue 230 LEU Chi-restraints excluded: chain K residue 244 THR Chi-restraints excluded: chain K residue 260 THR Chi-restraints excluded: chain K residue 276 THR Chi-restraints excluded: chain K residue 301 THR Chi-restraints excluded: chain K residue 375 VAL Chi-restraints excluded: chain K residue 388 ASN Chi-restraints excluded: chain K residue 427 THR Chi-restraints excluded: chain K residue 437 VAL Chi-restraints excluded: chain K residue 440 ILE Chi-restraints excluded: chain K residue 466 GLU Chi-restraints excluded: chain K residue 478 LEU Chi-restraints excluded: chain K residue 524 VAL Chi-restraints excluded: chain K residue 557 VAL Chi-restraints excluded: chain K residue 575 THR Chi-restraints excluded: chain K residue 589 ASP Chi-restraints excluded: chain K residue 606 TYR Chi-restraints excluded: chain K residue 678 VAL Chi-restraints excluded: chain K residue 685 THR Chi-restraints excluded: chain K residue 730 VAL Chi-restraints excluded: chain K residue 733 VAL Chi-restraints excluded: chain K residue 757 LEU Chi-restraints excluded: chain K residue 775 ASP Chi-restraints excluded: chain K residue 787 CYS Chi-restraints excluded: chain K residue 858 THR Chi-restraints excluded: chain K residue 861 VAL Chi-restraints excluded: chain K residue 862 GLU Chi-restraints excluded: chain K residue 886 VAL Chi-restraints excluded: chain K residue 890 VAL Chi-restraints excluded: chain K residue 987 LEU Chi-restraints excluded: chain K residue 1001 VAL Chi-restraints excluded: chain K residue 1007 THR Chi-restraints excluded: chain K residue 1011 MET Chi-restraints excluded: chain K residue 1019 SER Chi-restraints excluded: chain K residue 1027 HIS Chi-restraints excluded: chain K residue 1057 VAL Chi-restraints excluded: chain K residue 1081 ILE Chi-restraints excluded: chain K residue 1104 THR Chi-restraints excluded: chain K residue 1116 VAL Chi-restraints excluded: chain K residue 1141 GLN Chi-restraints excluded: chain K residue 1144 ASP Chi-restraints excluded: chain K residue 1145 THR Chi-restraints excluded: chain K residue 1151 LEU Chi-restraints excluded: chain K residue 1164 THR Chi-restraints excluded: chain K residue 1228 THR Chi-restraints excluded: chain K residue 1248 HIS Chi-restraints excluded: chain K residue 1268 THR Chi-restraints excluded: chain K residue 1282 ILE Chi-restraints excluded: chain K residue 1297 THR Chi-restraints excluded: chain K residue 1315 CYS Chi-restraints excluded: chain K residue 1328 THR Chi-restraints excluded: chain L residue 25 THR Chi-restraints excluded: chain L residue 102 SER Chi-restraints excluded: chain L residue 151 ILE Chi-restraints excluded: chain L residue 167 THR Chi-restraints excluded: chain L residue 213 SER Chi-restraints excluded: chain L residue 224 LEU Chi-restraints excluded: chain L residue 230 LEU Chi-restraints excluded: chain L residue 253 SER Chi-restraints excluded: chain L residue 263 THR Chi-restraints excluded: chain L residue 301 THR Chi-restraints excluded: chain L residue 321 ILE Chi-restraints excluded: chain L residue 333 THR Chi-restraints excluded: chain L residue 355 LEU Chi-restraints excluded: chain L residue 364 GLU Chi-restraints excluded: chain L residue 375 VAL Chi-restraints excluded: chain L residue 388 ASN Chi-restraints excluded: chain L residue 414 VAL Chi-restraints excluded: chain L residue 416 LEU Chi-restraints excluded: chain L residue 437 VAL Chi-restraints excluded: chain L residue 443 VAL Chi-restraints excluded: chain L residue 478 LEU Chi-restraints excluded: chain L residue 517 VAL Chi-restraints excluded: chain L residue 524 VAL Chi-restraints excluded: chain L residue 542 CYS Chi-restraints excluded: chain L residue 575 THR Chi-restraints excluded: chain L residue 600 THR Chi-restraints excluded: chain L residue 601 VAL Chi-restraints excluded: chain L residue 625 LEU Chi-restraints excluded: chain L residue 680 VAL Chi-restraints excluded: chain L residue 685 THR Chi-restraints excluded: chain L residue 754 VAL Chi-restraints excluded: chain L residue 763 ASP Chi-restraints excluded: chain L residue 779 THR Chi-restraints excluded: chain L residue 921 CYS Chi-restraints excluded: chain L residue 934 SER Chi-restraints excluded: chain L residue 969 HIS Chi-restraints excluded: chain L residue 987 LEU Chi-restraints excluded: chain L residue 1002 LEU Chi-restraints excluded: chain L residue 1047 LEU Chi-restraints excluded: chain L residue 1055 THR Chi-restraints excluded: chain L residue 1057 VAL Chi-restraints excluded: chain L residue 1099 VAL Chi-restraints excluded: chain L residue 1160 ASN Chi-restraints excluded: chain L residue 1183 VAL Chi-restraints excluded: chain L residue 1207 THR Chi-restraints excluded: chain L residue 1223 GLN Chi-restraints excluded: chain L residue 1224 THR Chi-restraints excluded: chain L residue 1283 ASP Chi-restraints excluded: chain L residue 1287 LEU Chi-restraints excluded: chain L residue 1358 GLU Chi-restraints excluded: chain M residue 95 VAL Chi-restraints excluded: chain M residue 109 SER Chi-restraints excluded: chain M residue 126 THR Chi-restraints excluded: chain M residue 146 THR Chi-restraints excluded: chain M residue 159 THR Chi-restraints excluded: chain M residue 160 VAL Chi-restraints excluded: chain M residue 167 THR Chi-restraints excluded: chain M residue 192 VAL Chi-restraints excluded: chain M residue 202 LEU Chi-restraints excluded: chain M residue 224 LEU Chi-restraints excluded: chain M residue 233 THR Chi-restraints excluded: chain M residue 236 ARG Chi-restraints excluded: chain M residue 262 THR Chi-restraints excluded: chain M residue 265 SER Chi-restraints excluded: chain M residue 313 VAL Chi-restraints excluded: chain M residue 320 SER Chi-restraints excluded: chain M residue 408 THR Chi-restraints excluded: chain M residue 437 VAL Chi-restraints excluded: chain M residue 466 GLU Chi-restraints excluded: chain M residue 478 LEU Chi-restraints excluded: chain M residue 518 VAL Chi-restraints excluded: chain M residue 524 VAL Chi-restraints excluded: chain M residue 528 THR Chi-restraints excluded: chain M residue 539 PHE Chi-restraints excluded: chain M residue 553 THR Chi-restraints excluded: chain M residue 613 VAL Chi-restraints excluded: chain M residue 625 LEU Chi-restraints excluded: chain M residue 680 VAL Chi-restraints excluded: chain M residue 695 ASN Chi-restraints excluded: chain M residue 703 LEU Chi-restraints excluded: chain M residue 893 LEU Chi-restraints excluded: chain M residue 931 ILE Chi-restraints excluded: chain M residue 935 LEU Chi-restraints excluded: chain M residue 997 THR Chi-restraints excluded: chain M residue 1022 LEU Chi-restraints excluded: chain M residue 1032 PHE Chi-restraints excluded: chain M residue 1035 THR Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1080 ASN Chi-restraints excluded: chain M residue 1081 ILE Chi-restraints excluded: chain M residue 1094 THR Chi-restraints excluded: chain M residue 1099 VAL Chi-restraints excluded: chain M residue 1142 LEU Chi-restraints excluded: chain M residue 1224 THR Chi-restraints excluded: chain M residue 1297 THR Chi-restraints excluded: chain M residue 1312 GLU Chi-restraints excluded: chain M residue 1318 THR Chi-restraints excluded: chain M residue 1327 THR Chi-restraints excluded: chain M residue 1356 VAL Chi-restraints excluded: chain N residue 15 ASP Chi-restraints excluded: chain N residue 50 MET Chi-restraints excluded: chain O residue 40 LEU Chi-restraints excluded: chain O residue 45 SER Chi-restraints excluded: chain O residue 68 VAL Chi-restraints excluded: chain P residue 71 SER Chi-restraints excluded: chain Q residue 48 THR Chi-restraints excluded: chain Q residue 68 VAL Chi-restraints excluded: chain R residue 62 LEU Chi-restraints excluded: chain S residue 25 VAL Chi-restraints excluded: chain S residue 32 ILE Chi-restraints excluded: chain S residue 33 SER Chi-restraints excluded: chain S residue 36 THR Chi-restraints excluded: chain S residue 37 HIS Chi-restraints excluded: chain S residue 39 VAL Chi-restraints excluded: chain S residue 62 LEU Chi-restraints excluded: chain S residue 67 MET Chi-restraints excluded: chain S residue 68 VAL Chi-restraints excluded: chain T residue 93 ASN Chi-restraints excluded: chain T residue 115 LEU Chi-restraints excluded: chain T residue 265 VAL Chi-restraints excluded: chain T residue 274 VAL Chi-restraints excluded: chain U residue 8 ILE Chi-restraints excluded: chain U residue 18 ILE Chi-restraints excluded: chain U residue 28 VAL Chi-restraints excluded: chain U residue 69 THR Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain U residue 77 GLU Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 114 LEU Chi-restraints excluded: chain U residue 126 THR Chi-restraints excluded: chain U residue 127 LEU Chi-restraints excluded: chain U residue 179 ASP Chi-restraints excluded: chain U residue 188 VAL Chi-restraints excluded: chain U residue 199 THR Chi-restraints excluded: chain U residue 203 SER Chi-restraints excluded: chain U residue 232 VAL Chi-restraints excluded: chain U residue 233 LYS Chi-restraints excluded: chain U residue 241 LEU Chi-restraints excluded: chain U residue 258 HIS Chi-restraints excluded: chain U residue 268 LEU Chi-restraints excluded: chain U residue 272 PHE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 58 TYR Chi-restraints excluded: chain V residue 82 LEU Chi-restraints excluded: chain V residue 84 HIS Chi-restraints excluded: chain V residue 111 LEU Chi-restraints excluded: chain V residue 127 LEU Chi-restraints excluded: chain V residue 147 ASN Chi-restraints excluded: chain V residue 159 ASP Chi-restraints excluded: chain V residue 173 GLN Chi-restraints excluded: chain V residue 190 ASP Chi-restraints excluded: chain V residue 230 LEU Chi-restraints excluded: chain V residue 238 LEU Chi-restraints excluded: chain V residue 262 ASP Chi-restraints excluded: chain V residue 275 LEU Chi-restraints excluded: chain V residue 292 ASP Chi-restraints excluded: chain V residue 302 CYS Chi-restraints excluded: chain W residue 52 VAL Chi-restraints excluded: chain W residue 57 VAL Chi-restraints excluded: chain W residue 93 ASN Chi-restraints excluded: chain W residue 135 VAL Chi-restraints excluded: chain X residue 11 THR Chi-restraints excluded: chain X residue 73 MET Chi-restraints excluded: chain X residue 124 LEU Chi-restraints excluded: chain X residue 125 LEU Chi-restraints excluded: chain X residue 131 GLU Chi-restraints excluded: chain X residue 150 LEU Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain X residue 204 MET Chi-restraints excluded: chain X residue 216 MET Chi-restraints excluded: chain X residue 259 VAL Chi-restraints excluded: chain X residue 264 GLU Chi-restraints excluded: chain X residue 273 VAL Chi-restraints excluded: chain X residue 302 CYS Chi-restraints excluded: chain Y residue 21 VAL Chi-restraints excluded: chain Y residue 144 LEU Chi-restraints excluded: chain Y residue 159 ASP Chi-restraints excluded: chain Y residue 190 ASP Chi-restraints excluded: chain Y residue 195 ILE Chi-restraints excluded: chain Y residue 209 ASN Chi-restraints excluded: chain Y residue 231 LEU Chi-restraints excluded: chain Y residue 285 GLN Chi-restraints excluded: chain Z residue 5 PHE Chi-restraints excluded: chain Z residue 20 LEU Chi-restraints excluded: chain Z residue 24 THR Chi-restraints excluded: chain Z residue 29 VAL Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 98 ASP Chi-restraints excluded: chain Z residue 130 VAL Chi-restraints excluded: chain Z residue 139 SER Chi-restraints excluded: chain Z residue 140 VAL Chi-restraints excluded: chain Z residue 145 VAL Chi-restraints excluded: chain Z residue 148 ILE Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 225 LEU Chi-restraints excluded: chain Z residue 246 ASP Chi-restraints excluded: chain Z residue 276 ASP Chi-restraints excluded: chain Z residue 281 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1406 random chunks: chunk 1258 optimal weight: 8.9990 chunk 829 optimal weight: 7.9990 chunk 1335 optimal weight: 9.9990 chunk 815 optimal weight: 7.9990 chunk 633 optimal weight: 10.0000 chunk 928 optimal weight: 0.8980 chunk 1400 optimal weight: 7.9990 chunk 1289 optimal weight: 4.9990 chunk 1115 optimal weight: 3.9990 chunk 115 optimal weight: 10.0000 chunk 861 optimal weight: 9.9990 overall best weight: 5.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1605 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1678 HIS ** A1691 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1788 ASN ** A1800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2014 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 61 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 492 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C1681 HIS ** C1810 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1827 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1940 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 263 ASN ** E 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 93 GLN G 139 ASN ** G 322 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 484 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 711 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 726 ASN ** H1264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H1319 GLN I 338 HIS ** I 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 708 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 726 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1000 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1248 HIS ** J 290 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 605 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 643 GLN ** J 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 915 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 153 ASN ** K 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 484 GLN ** K 915 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 695 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 903 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 20 HIS ** T 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 147 ASN W 93 ASN ** W 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 266 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 278 ASN ** X 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 45 GLN ** Y 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 18 ASN Z 170 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7218 moved from start: 0.3294 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.072 115578 Z= 0.282 Angle : 0.688 13.725 157220 Z= 0.338 Chirality : 0.043 0.249 18061 Planarity : 0.005 0.082 20215 Dihedral : 5.017 82.747 15621 Min Nonbonded Distance : 2.034 Molprobity Statistics. All-atom Clashscore : 14.62 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.22 % Favored : 94.76 % Rotamer: Outliers : 3.93 % Allowed : 21.53 % Favored : 74.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.27 % 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: -0.17 (0.07), residues: 13999 helix: 0.76 (0.07), residues: 5993 sheet: -0.33 (0.13), residues: 1606 loop : -0.83 (0.08), residues: 6400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.002 TRP J1232 HIS 0.018 0.001 HIS U 14 PHE 0.040 0.002 PHE L 498 TYR 0.079 0.002 TYR M1244 ARG 0.011 0.000 ARG F 43 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27998 Ramachandran restraints generated. 13999 Oldfield, 0 Emsley, 13999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27998 Ramachandran restraints generated. 13999 Oldfield, 0 Emsley, 13999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2758 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 487 poor density : 2271 time to evaluate : 9.753 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: A 2235 MET cc_start: 0.6925 (mtt) cc_final: 0.6337 (mtt) REVERT: B 186 GLU cc_start: 0.6195 (mt-10) cc_final: 0.5312 (mt-10) REVERT: B 220 MET cc_start: 0.5618 (ttt) cc_final: 0.5031 (ttm) REVERT: B 432 MET cc_start: 0.6043 (mmt) cc_final: 0.5590 (mmm) REVERT: B 469 TRP cc_start: 0.6553 (t-100) cc_final: 0.6091 (t-100) REVERT: C 1610 TYR cc_start: 0.2271 (m-80) cc_final: 0.2055 (m-80) REVERT: C 1858 MET cc_start: 0.6441 (mmp) cc_final: 0.5228 (tmm) REVERT: C 2226 GLN cc_start: 0.6601 (tm-30) cc_final: 0.6264 (tm-30) REVERT: D 287 MET cc_start: 0.3676 (ptt) cc_final: 0.3323 (tmm) REVERT: D 393 CYS cc_start: 0.7189 (m) cc_final: 0.6380 (t) REVERT: E 20 GLU cc_start: 0.6923 (tm-30) cc_final: 0.6563 (tm-30) REVERT: E 629 TYR cc_start: 0.7284 (m-80) cc_final: 0.6990 (m-80) REVERT: F 85 GLU cc_start: 0.7621 (tm-30) cc_final: 0.7368 (tm-30) REVERT: F 593 HIS cc_start: -0.0676 (OUTLIER) cc_final: -0.1835 (m90) REVERT: G 463 ASN cc_start: 0.7039 (t0) cc_final: 0.6740 (t0) REVERT: H 3 ASN cc_start: 0.5803 (OUTLIER) cc_final: 0.5436 (p0) REVERT: H 355 LEU cc_start: 0.7845 (OUTLIER) cc_final: 0.7469 (pp) REVERT: H 369 MET cc_start: 0.7247 (tpp) cc_final: 0.6620 (ttm) REVERT: H 429 TYR cc_start: 0.6645 (m-10) cc_final: 0.6336 (m-80) REVERT: H 475 MET cc_start: 0.5579 (mtm) cc_final: 0.5347 (mtt) REVERT: I 1 MET cc_start: 0.8472 (ppp) cc_final: 0.7872 (ppp) REVERT: I 3 ASN cc_start: 0.8188 (p0) cc_final: 0.7928 (p0) REVERT: I 24 LYS cc_start: 0.5796 (tmmt) cc_final: 0.4931 (tmtt) REVERT: I 484 GLN cc_start: 0.6817 (tt0) cc_final: 0.6475 (mt0) REVERT: I 915 HIS cc_start: 0.5555 (m90) cc_final: 0.5215 (m-70) REVERT: I 1059 ILE cc_start: 0.7501 (pt) cc_final: 0.7187 (pt) REVERT: J 115 MET cc_start: 0.4839 (ptt) cc_final: 0.4249 (ptt) REVERT: J 371 ASN cc_start: 0.8040 (p0) cc_final: 0.7490 (p0) REVERT: J 1002 LEU cc_start: 0.7553 (OUTLIER) cc_final: 0.7236 (pt) REVERT: J 1049 TYR cc_start: 0.7253 (t80) cc_final: 0.6918 (t80) REVERT: J 1066 LYS cc_start: 0.7841 (ttmm) cc_final: 0.7438 (mtpp) REVERT: J 1071 ILE cc_start: 0.5397 (OUTLIER) cc_final: 0.4389 (pt) REVERT: J 1075 TYR cc_start: 0.6383 (m-10) cc_final: 0.5939 (m-10) REVERT: J 1146 GLU cc_start: 0.8387 (tp30) cc_final: 0.8144 (tp30) REVERT: J 1186 PHE cc_start: 0.5722 (m-10) cc_final: 0.5439 (m-10) REVERT: J 1265 TYR cc_start: 0.7585 (m-80) cc_final: 0.7263 (m-10) REVERT: K 157 MET cc_start: 0.6188 (tmm) cc_final: 0.5201 (tmm) REVERT: K 324 ASP cc_start: 0.6488 (t0) cc_final: 0.6141 (t0) REVERT: K 339 LEU cc_start: 0.6410 (mm) cc_final: 0.6096 (mm) REVERT: K 493 ARG cc_start: 0.7432 (mmp80) cc_final: 0.7130 (mmp-170) REVERT: K 580 GLU cc_start: 0.7721 (tp30) cc_final: 0.7028 (tt0) REVERT: K 862 GLU cc_start: 0.7783 (OUTLIER) cc_final: 0.6737 (pm20) REVERT: K 1228 THR cc_start: 0.7074 (OUTLIER) cc_final: 0.6655 (t) REVERT: K 1248 HIS cc_start: 0.6289 (OUTLIER) cc_final: 0.6042 (t-170) REVERT: K 1311 ILE cc_start: 0.6602 (mm) cc_final: 0.6263 (mm) REVERT: L 31 MET cc_start: 0.6453 (tmm) cc_final: 0.5917 (tmm) REVERT: L 227 LEU cc_start: 0.7198 (tt) cc_final: 0.6984 (tp) REVERT: L 475 MET cc_start: 0.4628 (mmt) cc_final: 0.4303 (mmt) REVERT: M 466 GLU cc_start: 0.7317 (OUTLIER) cc_final: 0.7078 (mp0) REVERT: M 760 MET cc_start: 0.5742 (tpp) cc_final: 0.5417 (tpp) REVERT: M 1106 MET cc_start: 0.6608 (mtm) cc_final: 0.6344 (mtm) REVERT: M 1313 ASN cc_start: 0.7443 (t0) cc_final: 0.7023 (t0) REVERT: M 1334 GLU cc_start: 0.7267 (tp30) cc_final: 0.7015 (tp30) REVERT: Q 49 ARG cc_start: 0.6574 (tpp80) cc_final: 0.6177 (tpp80) REVERT: S 62 LEU cc_start: 0.7427 (OUTLIER) cc_final: 0.6959 (tp) REVERT: U 4 MET cc_start: 0.5305 (tpt) cc_final: 0.4838 (tpt) REVERT: U 257 GLN cc_start: 0.7286 (mm-40) cc_final: 0.6926 (pm20) REVERT: U 258 HIS cc_start: 0.6899 (OUTLIER) cc_final: 0.6321 (m170) REVERT: U 268 LEU cc_start: 0.6853 (OUTLIER) cc_final: 0.6462 (tp) REVERT: V 58 TYR cc_start: 0.6941 (OUTLIER) cc_final: 0.5603 (t80) REVERT: V 279 ASP cc_start: 0.6255 (m-30) cc_final: 0.6009 (m-30) REVERT: W 186 TYR cc_start: 0.7170 (m-80) cc_final: 0.6866 (m-10) REVERT: X 43 HIS cc_start: 0.6831 (p90) cc_final: 0.6612 (p90) REVERT: X 153 MET cc_start: 0.6410 (tpp) cc_final: 0.6123 (tpp) REVERT: Y 42 LYS cc_start: 0.4825 (mmtt) cc_final: 0.4144 (mptt) REVERT: Y 125 LEU cc_start: 0.8411 (pt) cc_final: 0.8127 (pp) REVERT: Z 205 TYR cc_start: 0.7994 (t80) cc_final: 0.7577 (t80) REVERT: Z 284 GLN cc_start: 0.7524 (mp10) cc_final: 0.7184 (mp10) outliers start: 487 outliers final: 441 residues processed: 2567 average time/residue: 0.9610 time to fit residues: 4450.3521 Evaluate side-chains 2678 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 454 poor density : 2224 time to evaluate : 9.633 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1589 ASP Chi-restraints excluded: chain A residue 1823 ASN Chi-restraints excluded: chain A residue 1880 LEU Chi-restraints excluded: chain A residue 1904 LEU Chi-restraints excluded: chain A residue 1916 VAL Chi-restraints excluded: chain A residue 2032 THR Chi-restraints excluded: chain A residue 2176 THR Chi-restraints excluded: chain A residue 2214 LEU Chi-restraints excluded: chain A residue 2238 LEU Chi-restraints excluded: chain B residue 113 LEU Chi-restraints excluded: chain B residue 128 LEU Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 134 GLU Chi-restraints excluded: chain B residue 294 LEU Chi-restraints excluded: chain B residue 350 ASP Chi-restraints excluded: chain B residue 412 PHE Chi-restraints excluded: chain B residue 509 HIS Chi-restraints excluded: chain C residue 1502 VAL Chi-restraints excluded: chain C residue 1670 ASP Chi-restraints excluded: chain C residue 1697 CYS Chi-restraints excluded: chain C residue 1828 GLN Chi-restraints excluded: chain C residue 1883 THR Chi-restraints excluded: chain C residue 1946 ASP Chi-restraints excluded: chain C residue 2014 HIS Chi-restraints excluded: chain D residue 65 VAL Chi-restraints excluded: chain D residue 427 PHE Chi-restraints excluded: chain D residue 445 HIS Chi-restraints excluded: chain D residue 467 HIS Chi-restraints excluded: chain E residue 366 VAL Chi-restraints excluded: chain E residue 461 THR Chi-restraints excluded: chain E residue 513 ASP Chi-restraints excluded: chain E residue 541 SER Chi-restraints excluded: chain E residue 633 LEU Chi-restraints excluded: chain E residue 641 VAL Chi-restraints excluded: chain F residue 12 VAL Chi-restraints excluded: chain F residue 22 ASN Chi-restraints excluded: chain F residue 63 GLN Chi-restraints excluded: chain F residue 67 ASP Chi-restraints excluded: chain F residue 593 HIS Chi-restraints excluded: chain G residue 21 LEU Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 104 LEU Chi-restraints excluded: chain G residue 115 THR Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain G residue 341 LEU Chi-restraints excluded: chain G residue 343 TYR Chi-restraints excluded: chain G residue 407 CYS Chi-restraints excluded: chain G residue 413 LEU Chi-restraints excluded: chain G residue 432 LEU Chi-restraints excluded: chain G residue 490 GLU Chi-restraints excluded: chain G residue 491 VAL Chi-restraints excluded: chain G residue 516 SER Chi-restraints excluded: chain G residue 520 VAL Chi-restraints excluded: chain G residue 529 LEU Chi-restraints excluded: chain G residue 531 PHE Chi-restraints excluded: chain G residue 559 PHE Chi-restraints excluded: chain G residue 572 VAL Chi-restraints excluded: chain H residue 3 ASN Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 21 THR Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 91 MET Chi-restraints excluded: chain H residue 102 SER Chi-restraints excluded: chain H residue 131 LEU Chi-restraints excluded: chain H residue 142 THR Chi-restraints excluded: chain H residue 159 THR Chi-restraints excluded: chain H residue 160 VAL Chi-restraints excluded: chain H residue 224 LEU Chi-restraints excluded: chain H residue 226 THR Chi-restraints excluded: chain H residue 262 THR Chi-restraints excluded: chain H residue 263 THR Chi-restraints excluded: chain H residue 283 ILE Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 358 ASP Chi-restraints excluded: chain H residue 437 VAL Chi-restraints excluded: chain H residue 517 VAL Chi-restraints excluded: chain H residue 524 VAL Chi-restraints excluded: chain H residue 527 ILE Chi-restraints excluded: chain H residue 542 CYS Chi-restraints excluded: chain H residue 602 THR Chi-restraints excluded: chain H residue 610 CYS Chi-restraints excluded: chain H residue 646 VAL Chi-restraints excluded: chain H residue 680 VAL Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 710 LEU Chi-restraints excluded: chain H residue 726 ASN Chi-restraints excluded: chain H residue 733 VAL Chi-restraints excluded: chain H residue 740 ASN Chi-restraints excluded: chain H residue 845 SER Chi-restraints excluded: chain H residue 869 HIS Chi-restraints excluded: chain H residue 892 VAL Chi-restraints excluded: chain H residue 900 ASP Chi-restraints excluded: chain H residue 923 VAL Chi-restraints excluded: chain H residue 928 LYS Chi-restraints excluded: chain H residue 937 VAL Chi-restraints excluded: chain H residue 997 THR Chi-restraints excluded: chain H residue 1034 LEU Chi-restraints excluded: chain H residue 1046 MET Chi-restraints excluded: chain H residue 1047 LEU Chi-restraints excluded: chain H residue 1053 SER Chi-restraints excluded: chain H residue 1054 CYS Chi-restraints excluded: chain H residue 1064 VAL Chi-restraints excluded: chain H residue 1094 THR Chi-restraints excluded: chain H residue 1096 VAL Chi-restraints excluded: chain H residue 1198 CYS Chi-restraints excluded: chain H residue 1242 VAL Chi-restraints excluded: chain H residue 1299 THR Chi-restraints excluded: chain H residue 1318 THR Chi-restraints excluded: chain H residue 1349 THR Chi-restraints excluded: chain H residue 1356 VAL Chi-restraints excluded: chain I residue 18 ASP Chi-restraints excluded: chain I residue 20 LEU Chi-restraints excluded: chain I residue 69 SER Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain I residue 132 SER Chi-restraints excluded: chain I residue 159 THR Chi-restraints excluded: chain I residue 230 LEU Chi-restraints excluded: chain I residue 235 ASP Chi-restraints excluded: chain I residue 256 ASP Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 301 THR Chi-restraints excluded: chain I residue 313 VAL Chi-restraints excluded: chain I residue 409 THR Chi-restraints excluded: chain I residue 437 VAL Chi-restraints excluded: chain I residue 440 ILE Chi-restraints excluded: chain I residue 441 ASP Chi-restraints excluded: chain I residue 448 THR Chi-restraints excluded: chain I residue 517 VAL Chi-restraints excluded: chain I residue 542 CYS Chi-restraints excluded: chain I residue 545 ASN Chi-restraints excluded: chain I residue 617 VAL Chi-restraints excluded: chain I residue 627 ILE Chi-restraints excluded: chain I residue 684 VAL Chi-restraints excluded: chain I residue 730 VAL Chi-restraints excluded: chain I residue 782 LYS Chi-restraints excluded: chain I residue 786 LEU Chi-restraints excluded: chain I residue 873 LEU Chi-restraints excluded: chain I residue 929 THR Chi-restraints excluded: chain I residue 1022 LEU Chi-restraints excluded: chain I residue 1037 VAL Chi-restraints excluded: chain I residue 1053 SER Chi-restraints excluded: chain I residue 1110 VAL Chi-restraints excluded: chain I residue 1133 HIS Chi-restraints excluded: chain I residue 1142 LEU Chi-restraints excluded: chain I residue 1184 ASN Chi-restraints excluded: chain I residue 1224 THR Chi-restraints excluded: chain I residue 1270 GLU Chi-restraints excluded: chain I residue 1296 ASP Chi-restraints excluded: chain I residue 1327 THR Chi-restraints excluded: chain J residue 53 ILE Chi-restraints excluded: chain J residue 126 THR Chi-restraints excluded: chain J residue 202 LEU Chi-restraints excluded: chain J residue 222 LYS Chi-restraints excluded: chain J residue 319 HIS Chi-restraints excluded: chain J residue 333 THR Chi-restraints excluded: chain J residue 345 SER Chi-restraints excluded: chain J residue 426 THR Chi-restraints excluded: chain J residue 432 ASN Chi-restraints excluded: chain J residue 446 LEU Chi-restraints excluded: chain J residue 517 VAL Chi-restraints excluded: chain J residue 518 VAL Chi-restraints excluded: chain J residue 524 VAL Chi-restraints excluded: chain J residue 530 TYR Chi-restraints excluded: chain J residue 531 THR Chi-restraints excluded: chain J residue 542 CYS Chi-restraints excluded: chain J residue 589 ASP Chi-restraints excluded: chain J residue 618 HIS Chi-restraints excluded: chain J residue 671 LEU Chi-restraints excluded: chain J residue 687 ILE Chi-restraints excluded: chain J residue 704 SER Chi-restraints excluded: chain J residue 748 HIS Chi-restraints excluded: chain J residue 798 CYS Chi-restraints excluded: chain J residue 863 ASP Chi-restraints excluded: chain J residue 883 VAL Chi-restraints excluded: chain J residue 886 VAL Chi-restraints excluded: chain J residue 900 ASP Chi-restraints excluded: chain J residue 937 VAL Chi-restraints excluded: chain J residue 987 LEU Chi-restraints excluded: chain J residue 989 SER Chi-restraints excluded: chain J residue 1002 LEU Chi-restraints excluded: chain J residue 1008 LEU Chi-restraints excluded: chain J residue 1052 LYS Chi-restraints excluded: chain J residue 1071 ILE Chi-restraints excluded: chain J residue 1081 ILE Chi-restraints excluded: chain J residue 1099 VAL Chi-restraints excluded: chain J residue 1102 VAL Chi-restraints excluded: chain J residue 1215 TYR Chi-restraints excluded: chain J residue 1224 THR Chi-restraints excluded: chain J residue 1277 THR Chi-restraints excluded: chain J residue 1297 THR Chi-restraints excluded: chain J residue 1356 VAL Chi-restraints excluded: chain K residue 69 SER Chi-restraints excluded: chain K residue 102 SER Chi-restraints excluded: chain K residue 108 THR Chi-restraints excluded: chain K residue 132 SER Chi-restraints excluded: chain K residue 158 HIS Chi-restraints excluded: chain K residue 167 THR Chi-restraints excluded: chain K residue 201 THR Chi-restraints excluded: chain K residue 230 LEU Chi-restraints excluded: chain K residue 244 THR Chi-restraints excluded: chain K residue 260 THR Chi-restraints excluded: chain K residue 276 THR Chi-restraints excluded: chain K residue 375 VAL Chi-restraints excluded: chain K residue 388 ASN Chi-restraints excluded: chain K residue 427 THR Chi-restraints excluded: chain K residue 437 VAL Chi-restraints excluded: chain K residue 440 ILE Chi-restraints excluded: chain K residue 466 GLU Chi-restraints excluded: chain K residue 478 LEU Chi-restraints excluded: chain K residue 484 GLN Chi-restraints excluded: chain K residue 524 VAL Chi-restraints excluded: chain K residue 557 VAL Chi-restraints excluded: chain K residue 575 THR Chi-restraints excluded: chain K residue 589 ASP Chi-restraints excluded: chain K residue 606 TYR Chi-restraints excluded: chain K residue 678 VAL Chi-restraints excluded: chain K residue 685 THR Chi-restraints excluded: chain K residue 730 VAL Chi-restraints excluded: chain K residue 733 VAL Chi-restraints excluded: chain K residue 757 LEU Chi-restraints excluded: chain K residue 787 CYS Chi-restraints excluded: chain K residue 858 THR Chi-restraints excluded: chain K residue 861 VAL Chi-restraints excluded: chain K residue 862 GLU Chi-restraints excluded: chain K residue 886 VAL Chi-restraints excluded: chain K residue 890 VAL Chi-restraints excluded: chain K residue 987 LEU Chi-restraints excluded: chain K residue 1001 VAL Chi-restraints excluded: chain K residue 1007 THR Chi-restraints excluded: chain K residue 1011 MET Chi-restraints excluded: chain K residue 1019 SER Chi-restraints excluded: chain K residue 1027 HIS Chi-restraints excluded: chain K residue 1057 VAL Chi-restraints excluded: chain K residue 1081 ILE Chi-restraints excluded: chain K residue 1116 VAL Chi-restraints excluded: chain K residue 1141 GLN Chi-restraints excluded: chain K residue 1144 ASP Chi-restraints excluded: chain K residue 1145 THR Chi-restraints excluded: chain K residue 1151 LEU Chi-restraints excluded: chain K residue 1164 THR Chi-restraints excluded: chain K residue 1228 THR Chi-restraints excluded: chain K residue 1248 HIS Chi-restraints excluded: chain K residue 1268 THR Chi-restraints excluded: chain K residue 1282 ILE Chi-restraints excluded: chain K residue 1297 THR Chi-restraints excluded: chain K residue 1315 CYS Chi-restraints excluded: chain K residue 1328 THR Chi-restraints excluded: chain L residue 25 THR Chi-restraints excluded: chain L residue 102 SER Chi-restraints excluded: chain L residue 151 ILE Chi-restraints excluded: chain L residue 167 THR Chi-restraints excluded: chain L residue 213 SER Chi-restraints excluded: chain L residue 224 LEU Chi-restraints excluded: chain L residue 230 LEU Chi-restraints excluded: chain L residue 253 SER Chi-restraints excluded: chain L residue 263 THR Chi-restraints excluded: chain L residue 301 THR Chi-restraints excluded: chain L residue 321 ILE Chi-restraints excluded: chain L residue 333 THR Chi-restraints excluded: chain L residue 355 LEU Chi-restraints excluded: chain L residue 364 GLU Chi-restraints excluded: chain L residue 375 VAL Chi-restraints excluded: chain L residue 388 ASN Chi-restraints excluded: chain L residue 414 VAL Chi-restraints excluded: chain L residue 416 LEU Chi-restraints excluded: chain L residue 437 VAL Chi-restraints excluded: chain L residue 443 VAL Chi-restraints excluded: chain L residue 478 LEU Chi-restraints excluded: chain L residue 517 VAL Chi-restraints excluded: chain L residue 524 VAL Chi-restraints excluded: chain L residue 542 CYS Chi-restraints excluded: chain L residue 575 THR Chi-restraints excluded: chain L residue 600 THR Chi-restraints excluded: chain L residue 601 VAL Chi-restraints excluded: chain L residue 620 ASN Chi-restraints excluded: chain L residue 625 LEU Chi-restraints excluded: chain L residue 680 VAL Chi-restraints excluded: chain L residue 685 THR Chi-restraints excluded: chain L residue 754 VAL Chi-restraints excluded: chain L residue 763 ASP Chi-restraints excluded: chain L residue 779 THR Chi-restraints excluded: chain L residue 921 CYS Chi-restraints excluded: chain L residue 934 SER Chi-restraints excluded: chain L residue 969 HIS Chi-restraints excluded: chain L residue 987 LEU Chi-restraints excluded: chain L residue 1002 LEU Chi-restraints excluded: chain L residue 1047 LEU Chi-restraints excluded: chain L residue 1055 THR Chi-restraints excluded: chain L residue 1057 VAL Chi-restraints excluded: chain L residue 1099 VAL Chi-restraints excluded: chain L residue 1160 ASN Chi-restraints excluded: chain L residue 1183 VAL Chi-restraints excluded: chain L residue 1207 THR Chi-restraints excluded: chain L residue 1223 GLN Chi-restraints excluded: chain L residue 1224 THR Chi-restraints excluded: chain L residue 1283 ASP Chi-restraints excluded: chain L residue 1287 LEU Chi-restraints excluded: chain L residue 1358 GLU Chi-restraints excluded: chain M residue 95 VAL Chi-restraints excluded: chain M residue 109 SER Chi-restraints excluded: chain M residue 126 THR Chi-restraints excluded: chain M residue 146 THR Chi-restraints excluded: chain M residue 159 THR Chi-restraints excluded: chain M residue 160 VAL Chi-restraints excluded: chain M residue 167 THR Chi-restraints excluded: chain M residue 176 ILE Chi-restraints excluded: chain M residue 192 VAL Chi-restraints excluded: chain M residue 202 LEU Chi-restraints excluded: chain M residue 224 LEU Chi-restraints excluded: chain M residue 233 THR Chi-restraints excluded: chain M residue 236 ARG Chi-restraints excluded: chain M residue 262 THR Chi-restraints excluded: chain M residue 265 SER Chi-restraints excluded: chain M residue 313 VAL Chi-restraints excluded: chain M residue 320 SER Chi-restraints excluded: chain M residue 408 THR Chi-restraints excluded: chain M residue 433 ARG Chi-restraints excluded: chain M residue 437 VAL Chi-restraints excluded: chain M residue 466 GLU Chi-restraints excluded: chain M residue 478 LEU Chi-restraints excluded: chain M residue 518 VAL Chi-restraints excluded: chain M residue 524 VAL Chi-restraints excluded: chain M residue 528 THR Chi-restraints excluded: chain M residue 539 PHE Chi-restraints excluded: chain M residue 553 THR Chi-restraints excluded: chain M residue 613 VAL Chi-restraints excluded: chain M residue 625 LEU Chi-restraints excluded: chain M residue 680 VAL Chi-restraints excluded: chain M residue 695 ASN Chi-restraints excluded: chain M residue 703 LEU Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 893 LEU Chi-restraints excluded: chain M residue 905 GLN Chi-restraints excluded: chain M residue 931 ILE Chi-restraints excluded: chain M residue 935 LEU Chi-restraints excluded: chain M residue 997 THR Chi-restraints excluded: chain M residue 1007 THR Chi-restraints excluded: chain M residue 1022 LEU Chi-restraints excluded: chain M residue 1032 PHE Chi-restraints excluded: chain M residue 1035 THR Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1080 ASN Chi-restraints excluded: chain M residue 1081 ILE Chi-restraints excluded: chain M residue 1094 THR Chi-restraints excluded: chain M residue 1099 VAL Chi-restraints excluded: chain M residue 1142 LEU Chi-restraints excluded: chain M residue 1224 THR Chi-restraints excluded: chain M residue 1297 THR Chi-restraints excluded: chain M residue 1312 GLU Chi-restraints excluded: chain M residue 1318 THR Chi-restraints excluded: chain M residue 1327 THR Chi-restraints excluded: chain M residue 1356 VAL Chi-restraints excluded: chain N residue 15 ASP Chi-restraints excluded: chain N residue 50 MET Chi-restraints excluded: chain O residue 40 LEU Chi-restraints excluded: chain O residue 45 SER Chi-restraints excluded: chain O residue 68 VAL Chi-restraints excluded: chain P residue 71 SER Chi-restraints excluded: chain Q residue 48 THR Chi-restraints excluded: chain Q residue 70 VAL Chi-restraints excluded: chain R residue 62 LEU Chi-restraints excluded: chain S residue 25 VAL Chi-restraints excluded: chain S residue 32 ILE Chi-restraints excluded: chain S residue 33 SER Chi-restraints excluded: chain S residue 36 THR Chi-restraints excluded: chain S residue 37 HIS Chi-restraints excluded: chain S residue 39 VAL Chi-restraints excluded: chain S residue 62 LEU Chi-restraints excluded: chain S residue 67 MET Chi-restraints excluded: chain S residue 68 VAL Chi-restraints excluded: chain T residue 93 ASN Chi-restraints excluded: chain T residue 115 LEU Chi-restraints excluded: chain T residue 218 VAL Chi-restraints excluded: chain T residue 265 VAL Chi-restraints excluded: chain T residue 274 VAL Chi-restraints excluded: chain U residue 8 ILE Chi-restraints excluded: chain U residue 18 ILE Chi-restraints excluded: chain U residue 28 VAL Chi-restraints excluded: chain U residue 69 THR Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain U residue 77 GLU Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 114 LEU Chi-restraints excluded: chain U residue 126 THR Chi-restraints excluded: chain U residue 127 LEU Chi-restraints excluded: chain U residue 179 ASP Chi-restraints excluded: chain U residue 188 VAL Chi-restraints excluded: chain U residue 199 THR Chi-restraints excluded: chain U residue 203 SER Chi-restraints excluded: chain U residue 232 VAL Chi-restraints excluded: chain U residue 233 LYS Chi-restraints excluded: chain U residue 241 LEU Chi-restraints excluded: chain U residue 258 HIS Chi-restraints excluded: chain U residue 268 LEU Chi-restraints excluded: chain U residue 272 PHE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 58 TYR Chi-restraints excluded: chain V residue 82 LEU Chi-restraints excluded: chain V residue 84 HIS Chi-restraints excluded: chain V residue 111 LEU Chi-restraints excluded: chain V residue 127 LEU Chi-restraints excluded: chain V residue 159 ASP Chi-restraints excluded: chain V residue 173 GLN Chi-restraints excluded: chain V residue 190 ASP Chi-restraints excluded: chain V residue 230 LEU Chi-restraints excluded: chain V residue 238 LEU Chi-restraints excluded: chain V residue 262 ASP Chi-restraints excluded: chain V residue 275 LEU Chi-restraints excluded: chain V residue 292 ASP Chi-restraints excluded: chain V residue 302 CYS Chi-restraints excluded: chain W residue 52 VAL Chi-restraints excluded: chain W residue 57 VAL Chi-restraints excluded: chain W residue 93 ASN Chi-restraints excluded: chain W residue 135 VAL Chi-restraints excluded: chain X residue 11 THR Chi-restraints excluded: chain X residue 73 MET Chi-restraints excluded: chain X residue 124 LEU Chi-restraints excluded: chain X residue 125 LEU Chi-restraints excluded: chain X residue 131 GLU Chi-restraints excluded: chain X residue 150 LEU Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain X residue 204 MET Chi-restraints excluded: chain X residue 216 MET Chi-restraints excluded: chain X residue 259 VAL Chi-restraints excluded: chain X residue 264 GLU Chi-restraints excluded: chain X residue 273 VAL Chi-restraints excluded: chain X residue 302 CYS Chi-restraints excluded: chain Y residue 21 VAL Chi-restraints excluded: chain Y residue 144 LEU Chi-restraints excluded: chain Y residue 159 ASP Chi-restraints excluded: chain Y residue 190 ASP Chi-restraints excluded: chain Y residue 195 ILE Chi-restraints excluded: chain Y residue 231 LEU Chi-restraints excluded: chain Y residue 285 GLN Chi-restraints excluded: chain Z residue 5 PHE Chi-restraints excluded: chain Z residue 20 LEU Chi-restraints excluded: chain Z residue 24 THR Chi-restraints excluded: chain Z residue 29 VAL Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 98 ASP Chi-restraints excluded: chain Z residue 130 VAL Chi-restraints excluded: chain Z residue 139 SER Chi-restraints excluded: chain Z residue 140 VAL Chi-restraints excluded: chain Z residue 145 VAL Chi-restraints excluded: chain Z residue 148 ILE Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 220 LEU Chi-restraints excluded: chain Z residue 225 LEU Chi-restraints excluded: chain Z residue 246 ASP Chi-restraints excluded: chain Z residue 276 ASP Chi-restraints excluded: chain Z residue 281 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1406 random chunks: chunk 683 optimal weight: 0.9980 chunk 885 optimal weight: 20.0000 chunk 1188 optimal weight: 8.9990 chunk 341 optimal weight: 0.5980 chunk 1028 optimal weight: 0.0980 chunk 164 optimal weight: 5.9990 chunk 309 optimal weight: 6.9990 chunk 1117 optimal weight: 9.9990 chunk 467 optimal weight: 5.9990 chunk 1147 optimal weight: 10.0000 chunk 141 optimal weight: 30.0000 overall best weight: 2.7384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1605 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1678 HIS ** A1691 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2014 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 61 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 492 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1810 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1827 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1940 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 93 GLN F 620 ASN G 139 ASN ** G 322 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 711 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 726 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H1319 GLN ** I 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 708 ASN ** I 726 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1000 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1248 HIS ** J 290 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 605 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 643 GLN ** J 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 915 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 153 ASN ** K 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 915 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 438 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 695 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 889 HIS ** L1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 514 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 560 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 903 GLN ** M1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 147 ASN W 93 ASN ** W 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 266 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 278 ASN ** X 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 18 ASN Z 170 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4330 r_free = 0.4330 target = 0.188917 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3816 r_free = 0.3816 target = 0.141450 restraints weight = 166532.083| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3873 r_free = 0.3873 target = 0.146395 restraints weight = 64833.874| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3908 r_free = 0.3908 target = 0.149474 restraints weight = 33233.958| |-----------------------------------------------------------------------------| r_work (final): 0.3833 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7037 moved from start: 0.3350 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.070 115578 Z= 0.212 Angle : 0.677 21.445 157220 Z= 0.329 Chirality : 0.042 0.262 18061 Planarity : 0.004 0.055 20215 Dihedral : 4.958 80.597 15621 Min Nonbonded Distance : 2.030 Molprobity Statistics. All-atom Clashscore : 14.14 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.91 % Favored : 95.07 % Rotamer: Outliers : 3.62 % Allowed : 22.05 % Favored : 74.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.27 % 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: -0.15 (0.07), residues: 13999 helix: 0.77 (0.07), residues: 5973 sheet: -0.29 (0.13), residues: 1583 loop : -0.82 (0.08), residues: 6443 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP J1232 HIS 0.016 0.001 HIS W 266 PHE 0.032 0.001 PHE L 498 TYR 0.059 0.001 TYR M1244 ARG 0.010 0.000 ARG F 43 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 54759.90 seconds wall clock time: 937 minutes 58.57 seconds (56278.57 seconds total)