Starting phenix.real_space_refine on Thu Apr 11 10:31:18 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ju4_22481/04_2024/7ju4_22481_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ju4_22481/04_2024/7ju4_22481.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ju4_22481/04_2024/7ju4_22481.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ju4_22481/04_2024/7ju4_22481.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ju4_22481/04_2024/7ju4_22481_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ju4_22481/04_2024/7ju4_22481_updated.pdb" } resolution = 3.4 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.001 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: 6 Type Number sf(0) Gaussians P 73 5.49 5 Mg 14 5.21 5 S 865 5.16 5 C 83817 2.51 5 N 23108 2.21 5 O 25627 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "0 PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 348": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 406": "OE1" <-> "OE2" Residue "0 TYR 437": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 443": "OE1" <-> "OE2" Residue "0 ASP 449": "OD1" <-> "OD2" Residue "0 ARG 454": "NH1" <-> "NH2" Residue "1 TYR 331": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 341": "OD1" <-> "OD2" Residue "1 PHE 366": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 409": "NH1" <-> "NH2" Residue "1 GLU 648": "OE1" <-> "OE2" Residue "1 GLU 656": "OE1" <-> "OE2" Residue "1 ARG 657": "NH1" <-> "NH2" Residue "2 ARG 295": "NH1" <-> "NH2" Residue "2 ASP 318": "OD1" <-> "OD2" Residue "2 ARG 327": "NH1" <-> "NH2" Residue "2 ARG 343": "NH1" <-> "NH2" Residue "2 TYR 457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 481": "NH1" <-> "NH2" Residue "2 ASP 505": "OD1" <-> "OD2" Residue "4 GLU 324": "OE1" <-> "OE2" Residue "4 ARG 341": "NH1" <-> "NH2" Residue "4 TYR 353": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 386": "OE1" <-> "OE2" Residue "4 ARG 404": "NH1" <-> "NH2" Residue "4 PHE 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 26": "OD1" <-> "OD2" Residue "6 ARG 58": "NH1" <-> "NH2" Residue "6 GLU 69": "OE1" <-> "OE2" Residue "6 ASP 88": "OD1" <-> "OD2" Residue "6 PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 376": "OE1" <-> "OE2" Residue "6 GLU 405": "OE1" <-> "OE2" Residue "6 GLU 412": "OE1" <-> "OE2" Residue "7 GLU 22": "OE1" <-> "OE2" Residue "7 ASP 33": "OD1" <-> "OD2" Residue "7 PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 64": "NH1" <-> "NH2" Residue "7 ARG 79": "NH1" <-> "NH2" Residue "7 GLU 113": "OE1" <-> "OE2" Residue "7 ASP 218": "OD1" <-> "OD2" Residue "7 TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 417": "OE1" <-> "OE2" Residue "7 GLU 429": "OE1" <-> "OE2" Residue "8 ARG 58": "NH1" <-> "NH2" Residue "8 ASP 114": "OD1" <-> "OD2" Residue "8 GLU 158": "OE1" <-> "OE2" Residue "8 TYR 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 177": "OD1" <-> "OD2" Residue "8 TYR 183": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 376": "OE1" <-> "OE2" Residue "8 GLU 383": "OE1" <-> "OE2" Residue "8 GLU 405": "OE1" <-> "OE2" Residue "8 PHE 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ARG 64": "NH1" <-> "NH2" Residue "9 GLU 77": "OE1" <-> "OE2" Residue "9 ARG 79": "NH1" <-> "NH2" Residue "9 PHE 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 155": "OE1" <-> "OE2" Residue "9 GLU 207": "OE1" <-> "OE2" Residue "9 ASP 218": "OD1" <-> "OD2" Residue "9 PHE 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 312": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ASP 345": "OD1" <-> "OD2" Residue "9 GLU 429": "OE1" <-> "OE2" Residue "9 GLU 433": "OE1" <-> "OE2" Residue "A GLU 49": "OE1" <-> "OE2" Residue "A GLU 151": "OE1" <-> "OE2" Residue "A TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 183": "OE1" <-> "OE2" Residue "A ASP 217": "OD1" <-> "OD2" Residue "A GLU 221": "OE1" <-> "OE2" Residue "A PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 239": "OE1" <-> "OE2" Residue "A PHE 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 517": "NH1" <-> "NH2" Residue "A ARG 526": "NH1" <-> "NH2" Residue "A ARG 536": "NH1" <-> "NH2" Residue "A GLU 577": "OE1" <-> "OE2" Residue "A GLU 607": "OE1" <-> "OE2" Residue "A GLU 608": "OE1" <-> "OE2" Residue "A ARG 617": "NH1" <-> "NH2" Residue "A ARG 628": "NH1" <-> "NH2" Residue "A ARG 633": "NH1" <-> "NH2" Residue "A ARG 644": "NH1" <-> "NH2" Residue "A GLU 684": "OE1" <-> "OE2" Residue "B ARG 34": "NH1" <-> "NH2" Residue "B GLU 44": "OE1" <-> "OE2" Residue "B ARG 49": "NH1" <-> "NH2" Residue "B GLU 53": "OE1" <-> "OE2" Residue "B GLU 69": "OE1" <-> "OE2" Residue "B ARG 140": "NH1" <-> "NH2" Residue "B GLU 158": "OE1" <-> "OE2" Residue "B ARG 163": "NH1" <-> "NH2" Residue "B ARG 164": "NH1" <-> "NH2" Residue "B GLU 170": "OE1" <-> "OE2" Residue "B GLU 177": "OE1" <-> "OE2" Residue "B GLU 214": "OE1" <-> "OE2" Residue "B ARG 216": "NH1" <-> "NH2" Residue "B GLU 255": "OE1" <-> "OE2" Residue "B GLU 549": "OE1" <-> "OE2" Residue "B PHE 554": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 559": "NH1" <-> "NH2" Residue "B ARG 587": "NH1" <-> "NH2" Residue "B ARG 599": "NH1" <-> "NH2" Residue "B GLU 604": "OE1" <-> "OE2" Residue "B ARG 618": "NH1" <-> "NH2" Residue "B GLU 622": "OE1" <-> "OE2" Residue "B ARG 639": "NH1" <-> "NH2" Residue "B ARG 657": "NH1" <-> "NH2" Residue "B GLU 662": "OE1" <-> "OE2" Residue "B GLU 685": "OE1" <-> "OE2" Residue "B ARG 692": "NH1" <-> "NH2" Residue "C PHE 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 58": "NH1" <-> "NH2" Residue "C PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 177": "OD1" <-> "OD2" Residue "C PHE 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 327": "OD1" <-> "OD2" Residue "C PHE 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 391": "NH1" <-> "NH2" Residue "C GLU 412": "OE1" <-> "OE2" Residue "C TYR 422": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 39": "OD1" <-> "OD2" Residue "D ARG 64": "NH1" <-> "NH2" Residue "D ARG 79": "NH1" <-> "NH2" Residue "D PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 297": "OE1" <-> "OE2" Residue "D PHE 351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 126": "OD1" <-> "OD2" Residue "E ARG 127": "NH1" <-> "NH2" Residue "E PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 163": "OE1" <-> "OE2" Residue "E GLU 171": "OE1" <-> "OE2" Residue "F PHE 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 155": "OD1" <-> "OD2" Residue "F GLU 159": "OE1" <-> "OE2" Residue "F GLU 176": "OE1" <-> "OE2" Residue "F GLU 182": "OE1" <-> "OE2" Residue "F PHE 193": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 200": "OE1" <-> "OE2" Residue "G PHE 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 58": "NH1" <-> "NH2" Residue "G ASP 114": "OD1" <-> "OD2" Residue "G GLU 157": "OE1" <-> "OE2" Residue "G ASP 209": "OD1" <-> "OD2" Residue "G GLU 288": "OE1" <-> "OE2" Residue "G GLU 376": "OE1" <-> "OE2" Residue "G ARG 391": "NH1" <-> "NH2" Residue "H GLU 22": "OE1" <-> "OE2" Residue "H PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 64": "NH1" <-> "NH2" Residue "H PHE 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 79": "NH1" <-> "NH2" Residue "H GLU 113": "OE1" <-> "OE2" Residue "H PHE 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 411": "OE1" <-> "OE2" Residue "H GLU 415": "OE1" <-> "OE2" Residue "H GLU 429": "OE1" <-> "OE2" Residue "H GLU 433": "OE1" <-> "OE2" Residue "I ARG 58": "NH1" <-> "NH2" Residue "I TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 125": "OE1" <-> "OE2" Residue "I GLU 198": "OE1" <-> "OE2" Residue "I ASP 209": "OD1" <-> "OD2" Residue "I PHE 242": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 328": "OE1" <-> "OE2" Residue "I GLU 401": "OE1" <-> "OE2" Residue "J TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 46": "OD1" <-> "OD2" Residue "J PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 55": "OE1" <-> "OE2" Residue "J ARG 64": "NH1" <-> "NH2" Residue "J ARG 79": "NH1" <-> "NH2" Residue "J GLU 90": "OE1" <-> "OE2" Residue "J GLU 97": "OE1" <-> "OE2" Residue "J TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 211": "OD1" <-> "OD2" Residue "J TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 284": "OE1" <-> "OE2" Residue "J GLU 290": "OE1" <-> "OE2" Residue "J TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 417": "OE1" <-> "OE2" Residue "J GLU 433": "OE1" <-> "OE2" Residue "K GLU 3": "OE1" <-> "OE2" Residue "K GLU 27": "OE1" <-> "OE2" Residue "K GLU 45": "OE1" <-> "OE2" Residue "K ARG 58": "NH1" <-> "NH2" Residue "K GLU 69": "OE1" <-> "OE2" Residue "K TYR 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 118": "OD1" <-> "OD2" Residue "K GLU 123": "OE1" <-> "OE2" Residue "K TYR 183": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 288": "OE1" <-> "OE2" Residue "K GLU 325": "OE1" <-> "OE2" Residue "K GLU 410": "OE1" <-> "OE2" Residue "L PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 64": "NH1" <-> "NH2" Residue "L ARG 79": "NH1" <-> "NH2" Residue "L GLU 97": "OE1" <-> "OE2" Residue "L GLU 220": "OE1" <-> "OE2" Residue "L GLU 254": "OE1" <-> "OE2" Residue "L GLU 279": "OE1" <-> "OE2" Residue "L ASP 327": "OD1" <-> "OD2" Residue "L GLU 415": "OE1" <-> "OE2" Residue "L ASP 424": "OD1" <-> "OD2" Residue "N PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 3": "OE1" <-> "OE2" Residue "O GLU 45": "OE1" <-> "OE2" Residue "O ARG 58": "NH1" <-> "NH2" Residue "O GLU 69": "OE1" <-> "OE2" Residue "O PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 181": "OE1" <-> "OE2" Residue "O ASP 197": "OD1" <-> "OD2" Residue "O GLU 198": "OE1" <-> "OE2" Residue "O PHE 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 249": "OD1" <-> "OD2" Residue "O TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 328": "OE1" <-> "OE2" Residue "O GLU 343": "OE1" <-> "OE2" Residue "O PHE 394": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 46": "OD1" <-> "OD2" Residue "P PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 64": "NH1" <-> "NH2" Residue "P GLU 77": "OE1" <-> "OE2" Residue "P ARG 79": "NH1" <-> "NH2" Residue "P PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 97": "OE1" <-> "OE2" Residue "P PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 319": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 327": "OD1" <-> "OD2" Residue "P GLU 411": "OE1" <-> "OE2" Residue "P PHE 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 22": "OE1" <-> "OE2" Residue "Q GLU 45": "OE1" <-> "OE2" Residue "Q ARG 58": "NH1" <-> "NH2" Residue "Q PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 157": "OE1" <-> "OE2" Residue "Q GLU 181": "OE1" <-> "OE2" Residue "Q PHE 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 325": "OE1" <-> "OE2" Residue "Q GLU 405": "OE1" <-> "OE2" Residue "Q GLU 407": "OE1" <-> "OE2" Residue "R ASP 47": "OD1" <-> "OD2" Residue "R PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 64": "NH1" <-> "NH2" Residue "R ARG 79": "NH1" <-> "NH2" Residue "R GLU 155": "OE1" <-> "OE2" Residue "R PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 207": "OE1" <-> "OE2" Residue "R ASP 211": "OD1" <-> "OD2" Residue "R GLU 220": "OE1" <-> "OE2" Residue "R ASP 245": "OD1" <-> "OD2" Residue "R GLU 254": "OE1" <-> "OE2" Residue "R PHE 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 420": "OE1" <-> "OE2" Residue "R GLU 429": "OE1" <-> "OE2" Residue "S PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 45": "OE1" <-> "OE2" Residue "S ARG 58": "NH1" <-> "NH2" Residue "S TYR 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 270": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 385": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 22": "OE1" <-> "OE2" Residue "T ASP 46": "OD1" <-> "OD2" Residue "T PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 64": "NH1" <-> "NH2" Residue "T PHE 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 79": "NH1" <-> "NH2" Residue "T PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 345": "OD1" <-> "OD2" Residue "U PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 58": "NH1" <-> "NH2" Residue "W ASP 74": "OD1" <-> "OD2" Residue "W TYR 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 114": "OD1" <-> "OD2" Residue "W TYR 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 343": "OE1" <-> "OE2" Residue "W PHE 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 391": "NH1" <-> "NH2" Residue "W TYR 422": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 64": "NH1" <-> "NH2" Residue "X ARG 79": "NH1" <-> "NH2" Residue "X GLU 113": "OE1" <-> "OE2" Residue "X ASP 120": "OD1" <-> "OD2" Residue "X GLU 155": "OE1" <-> "OE2" Residue "X PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 218": "OD1" <-> "OD2" Residue "X TYR 262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 327": "OD1" <-> "OD2" Residue "X TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 396": "OD1" <-> "OD2" Residue "X PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 433": "OE1" <-> "OE2" Residue "Y ARG 58": "NH1" <-> "NH2" Residue "Y GLU 108": "OE1" <-> "OE2" Residue "Y GLU 158": "OE1" <-> "OE2" Residue "Y GLU 198": "OE1" <-> "OE2" Residue "Y TYR 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 355": "OD1" <-> "OD2" Residue "Y GLU 407": "OE1" <-> "OE2" Residue "Y PHE 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 421": "OE1" <-> "OE2" Residue "Z GLU 3": "OE1" <-> "OE2" Residue "Z GLU 22": "OE1" <-> "OE2" Residue "Z GLU 27": "OE1" <-> "OE2" Residue "Z PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 55": "OE1" <-> "OE2" Residue "Z ARG 64": "NH1" <-> "NH2" Residue "Z GLU 71": "OE1" <-> "OE2" Residue "Z GLU 77": "OE1" <-> "OE2" Residue "Z ARG 79": "NH1" <-> "NH2" Residue "Z TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 284": "OE1" <-> "OE2" Residue "Z PHE 351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 411": "OE1" <-> "OE2" Residue "Z GLU 429": "OE1" <-> "OE2" Residue "Z GLU 433": "OE1" <-> "OE2" Residue "a TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 49": "OD1" <-> "OD2" Residue "b PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 71": "OE1" <-> "OE2" Residue "c PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 14": "OD1" <-> "OD2" Residue "d GLU 17": "OE1" <-> "OE2" Residue "d GLU 32": "OE1" <-> "OE2" Residue "d GLU 47": "OE1" <-> "OE2" Residue "d ARG 62": "NH1" <-> "NH2" Residue "e GLU 18": "OE1" <-> "OE2" Residue "e ASP 22": "OD1" <-> "OD2" Residue "e TYR 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 37": "OE1" <-> "OE2" Residue "e ASP 49": "OD1" <-> "OD2" Residue "f TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 14": "OD1" <-> "OD2" Residue "h GLU 37": "OE1" <-> "OE2" Residue "i ARG 58": "NH1" <-> "NH2" Residue "i ASP 67": "OD1" <-> "OD2" Residue "i PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 198": "OE1" <-> "OE2" Residue "i ASP 203": "OD1" <-> "OD2" Residue "i PHE 260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 383": "OE1" <-> "OE2" Residue "i GLU 412": "OE1" <-> "OE2" Residue "i GLU 421": "OE1" <-> "OE2" Residue "j GLU 3": "OE1" <-> "OE2" Residue "j GLU 22": "OE1" <-> "OE2" Residue "j PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 64": "NH1" <-> "NH2" Residue "j ARG 79": "NH1" <-> "NH2" Residue "j GLU 90": "OE1" <-> "OE2" Residue "j TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 113": "OE1" <-> "OE2" Residue "j ASP 160": "OD1" <-> "OD2" Residue "j GLU 183": "OE1" <-> "OE2" Residue "j TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 284": "OE1" <-> "OE2" Residue "j PHE 351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 367": "OD1" <-> "OD2" Residue "k ASP 26": "OD1" <-> "OD2" Residue "k ASP 39": "OD1" <-> "OD2" Residue "k ARG 58": "NH1" <-> "NH2" Residue "k PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 158": "OE1" <-> "OE2" Residue "k TYR 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 194": "OE1" <-> "OE2" Residue "k PHE 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 242": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 376": "OE1" <-> "OE2" Residue "k GLU 412": "OE1" <-> "OE2" Residue "k GLU 421": "OE1" <-> "OE2" Residue "l TYR 11": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 53": "OE1" <-> "OE2" Residue "l ASP 105": "OD1" <-> "OD2" Residue "l ARG 130": "NH1" <-> "NH2" Residue "l ARG 155": "NH1" <-> "NH2" Residue "l ARG 172": "NH1" <-> "NH2" Residue "l GLU 179": "OE1" <-> "OE2" Residue "l TYR 184": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 188": "NH1" <-> "NH2" Residue "l ARG 199": "NH1" <-> "NH2" Residue "l ARG 202": "NH1" <-> "NH2" Residue "l ARG 225": "NH1" <-> "NH2" Residue "l ARG 253": "NH1" <-> "NH2" Residue "l ARG 258": "NH1" <-> "NH2" Residue "l ARG 296": "NH1" <-> "NH2" Residue "l ARG 315": "NH1" <-> "NH2" Residue "l GLU 331": "OE1" <-> "OE2" Residue "m ARG 16": "NH1" <-> "NH2" Residue "m TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 102": "NH1" <-> "NH2" Residue "m PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 121": "OE1" <-> "OE2" Residue "m ARG 128": "NH1" <-> "NH2" Residue "m ARG 134": "NH1" <-> "NH2" Residue "m TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 140": "NH1" <-> "NH2" Residue "m TYR 188": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 203": "OD1" <-> "OD2" Residue "m TYR 211": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 37": "OE1" <-> "OE2" Residue "o PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 18": "OE1" <-> "OE2" Residue "p ASP 25": "OD1" <-> "OD2" Residue "p TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 37": "OE1" <-> "OE2" Residue "q TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 472": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 484": "NH1" <-> "NH2" Residue "s ARG 529": "NH1" <-> "NH2" Residue "s ARG 581": "NH1" <-> "NH2" Residue "s ASP 596": "OD1" <-> "OD2" Residue "s ARG 601": "NH1" <-> "NH2" Residue "s ASP 612": "OD1" <-> "OD2" Residue "s ARG 618": "NH1" <-> "NH2" Residue "s PHE 637": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 643": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 649": "NH1" <-> "NH2" Residue "t ARG 64": "NH1" <-> "NH2" Residue "t GLU 71": "OE1" <-> "OE2" Residue "t ASP 76": "OD1" <-> "OD2" Residue "t ARG 79": "NH1" <-> "NH2" Residue "t GLU 97": "OE1" <-> "OE2" Residue "t PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 433": "OE1" <-> "OE2" Residue "u GLU 85": "OE1" <-> "OE2" Residue "u GLU 101": "OE1" <-> "OE2" Residue "u GLU 102": "OE1" <-> "OE2" Residue "u GLU 127": "OE1" <-> "OE2" Residue "u PHE 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 318": "OE1" <-> "OE2" Residue "u GLU 336": "OE1" <-> "OE2" Residue "v TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 181": "OE1" <-> "OE2" Residue "v GLU 207": "OE1" <-> "OE2" Residue "v GLU 224": "OE1" <-> "OE2" Residue "w ARG 108": "NH1" <-> "NH2" Residue "w ARG 121": "NH1" <-> "NH2" Residue "w TYR 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 161": "NH1" <-> "NH2" Residue "w PHE 196": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 224": "OE1" <-> "OE2" Residue "w TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 190": "NH1" <-> "NH2" Residue "x ASP 221": "OD1" <-> "OD2" Residue "x ARG 224": "NH1" <-> "NH2" Residue "x GLU 230": "OE1" <-> "OE2" Residue "x GLU 256": "OE1" <-> "OE2" Residue "x GLU 258": "OE1" <-> "OE2" Residue "x ASP 288": "OD1" <-> "OD2" Residue "x PHE 309": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 316": "NH1" <-> "NH2" Residue "x TYR 345": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 395": "NH1" <-> "NH2" Residue "x ASP 432": "OD1" <-> "OD2" Residue "y GLU 53": "OE1" <-> "OE2" Residue "y ARG 58": "NH1" <-> "NH2" Residue "y GLU 108": "OE1" <-> "OE2" Residue "y GLU 157": "OE1" <-> "OE2" Residue "y GLU 158": "OE1" <-> "OE2" Residue "y PHE 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 295": "OD1" <-> "OD2" Residue "y PHE 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 355": "OD1" <-> "OD2" Residue "z GLU 3": "OE1" <-> "OE2" Residue "z ASP 33": "OD1" <-> "OD2" Residue "z ARG 64": "NH1" <-> "NH2" Residue "z ASP 76": "OD1" <-> "OD2" Residue "z GLU 77": "OE1" <-> "OE2" Residue "z ARG 79": "NH1" <-> "NH2" Residue "z TYR 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z GLU 220": "OE1" <-> "OE2" Residue "z ASP 245": "OD1" <-> "OD2" Residue "z PHE 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z GLU 429": "OE1" <-> "OE2" Time to flip residues: 0.31s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 133504 Number of models: 1 Model: "" Number of chains: 90 Chain: "0" Number of atoms: 1364 Number of conformers: 1 Conformer: "" Number of residues, atoms: 173, 1364 Classifications: {'peptide': 173} Link IDs: {'PTRANS': 4, 'TRANS': 168} Chain: "1" Number of atoms: 1431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 168, 1431 Classifications: {'peptide': 168} Link IDs: {'PTRANS': 4, 'TRANS': 163} Chain breaks: 1 Chain: "2" Number of atoms: 1497 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1497 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 3, 'TRANS': 179} Chain breaks: 1 Chain: "3" Number of atoms: 360 Number of conformers: 1 Conformer: "" Number of residues, atoms: 72, 360 Classifications: {'peptide': 72} Incomplete info: {'truncation_to_alanine': 72} Link IDs: {'TRANS': 71} Unresolved non-hydrogen bonds: 144 Unresolved non-hydrogen angles: 216 Unresolved non-hydrogen dihedrals: 72 Planarities with less than four sites: {'UNK:plan-1': 72} Unresolved non-hydrogen planarities: 72 Chain: "4" Number of atoms: 1246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1246 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 2, 'TRANS': 151} Chain breaks: 1 Chain: "6" Number of atoms: 3346 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3346 Classifications: {'peptide': 426} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 406} Chain: "7" Number of atoms: 3318 Number of conformers: 1 Conformer: "" Number of residues, atoms: 427, 3318 Classifications: {'peptide': 427} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 407} Chain breaks: 1 Chain: "8" Number of atoms: 3346 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3346 Classifications: {'peptide': 426} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 406} Chain: "9" Number of atoms: 3318 Number of conformers: 1 Conformer: "" Number of residues, atoms: 427, 3318 Classifications: {'peptide': 427} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 407} Chain breaks: 1 Chain: "A" Number of atoms: 3535 Number of conformers: 1 Conformer: "" Number of residues, atoms: 435, 3535 Classifications: {'peptide': 435} Link IDs: {'TRANS': 434} Chain breaks: 2 Chain: "B" Number of atoms: 3479 Number of conformers: 1 Conformer: "" Number of residues, atoms: 435, 3479 Classifications: {'peptide': 435} Link IDs: {'PTRANS': 1, 'TRANS': 433} Chain breaks: 2 Chain: "C" Number of atoms: 3346 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3346 Classifications: {'peptide': 426} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 406} Chain: "D" Number of atoms: 3376 Number of conformers: 1 Conformer: "" Number of residues, atoms: 436, 3376 Classifications: {'peptide': 436} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 416} Chain: "E" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 685 Classifications: {'peptide': 86} Link IDs: {'PTRANS': 5, 'TRANS': 80} Chain: "F" Number of atoms: 931 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 931 Classifications: {'peptide': 117} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 110} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "G" Number of atoms: 3346 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3346 Classifications: {'peptide': 426} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 406} Chain: "H" Number of atoms: 3376 Number of conformers: 1 Conformer: "" Number of residues, atoms: 436, 3376 Classifications: {'peptide': 436} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 416} Chain: "I" Number of atoms: 3346 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3346 Classifications: {'peptide': 426} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 406} Chain: "J" Number of atoms: 3376 Number of conformers: 1 Conformer: "" Number of residues, atoms: 436, 3376 Classifications: {'peptide': 436} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 416} Chain: "K" Number of atoms: 3346 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3346 Classifications: {'peptide': 426} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 406} Chain: "L" Number of atoms: 3376 Number of conformers: 1 Conformer: "" Number of residues, atoms: 436, 3376 Classifications: {'peptide': 436} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 416} Chain: "M" Number of atoms: 353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 44, 353 Classifications: {'peptide': 44} Link IDs: {'PTRANS': 4, 'TRANS': 39} Chain: "N" Number of atoms: 316 Number of conformers: 1 Conformer: "" Number of residues, atoms: 40, 316 Classifications: {'peptide': 40} Link IDs: {'PTRANS': 3, 'TRANS': 36} Chain: "O" Number of atoms: 3346 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3346 Classifications: {'peptide': 426} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 406} Chain: "P" Number of atoms: 3376 Number of conformers: 1 Conformer: "" Number of residues, atoms: 436, 3376 Classifications: {'peptide': 436} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 416} Chain: "Q" Number of atoms: 3346 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3346 Classifications: {'peptide': 426} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 406} Chain: "R" Number of atoms: 3376 Number of conformers: 1 Conformer: "" Number of residues, atoms: 436, 3376 Classifications: {'peptide': 436} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 416} Chain: "S" Number of atoms: 3346 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3346 Classifications: {'peptide': 426} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 406} Chain: "T" Number of atoms: 3376 Number of conformers: 1 Conformer: "" Number of residues, atoms: 436, 3376 Classifications: {'peptide': 436} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 416} Chain: "U" Number of atoms: 391 Number of conformers: 1 Conformer: "" Number of residues, atoms: 49, 391 Classifications: {'peptide': 49} Link IDs: {'PTRANS': 3, 'TRANS': 45} Chain: "V" Number of atoms: 891 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 891 Classifications: {'peptide': 160} Incomplete info: {'truncation_to_alanine': 100} Link IDs: {'PTRANS': 7, 'TRANS': 152} Chain breaks: 4 Unresolved chain link angles: 6 Unresolved non-hydrogen bonds: 310 Unresolved non-hydrogen angles: 398 Unresolved non-hydrogen dihedrals: 248 Unresolved non-hydrogen chiralities: 38 Planarities with less than four sites: {'GLN:plan1': 3, 'HIS:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 3, 'ASP:plan': 8, 'PHE:plan': 6, 'GLU:plan': 7, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 143 Chain: "W" Number of atoms: 3346 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3346 Classifications: {'peptide': 426} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 406} Chain: "X" Number of atoms: 3318 Number of conformers: 1 Conformer: "" Number of residues, atoms: 427, 3318 Classifications: {'peptide': 427} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 407} Chain breaks: 1 Chain: "Y" Number of atoms: 3346 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3346 Classifications: {'peptide': 426} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 406} Chain: "Z" Number of atoms: 3318 Number of conformers: 1 Conformer: "" Number of residues, atoms: 427, 3318 Classifications: {'peptide': 427} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 407} Chain breaks: 1 Chain: "a" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 686 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 1, 'TRANS': 82} Chain: "b" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 686 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 1, 'TRANS': 82} Chain: "c" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 686 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 1, 'TRANS': 82} Chain: "d" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 686 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 1, 'TRANS': 82} Chain: "e" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 686 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 1, 'TRANS': 82} Chain: "f" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 686 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 1, 'TRANS': 82} Chain: "g" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 686 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 1, 'TRANS': 82} Chain: "h" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 686 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 1, 'TRANS': 82} Chain: "i" Number of atoms: 3346 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3346 Classifications: {'peptide': 426} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 406} Chain: "j" Number of atoms: 3318 Number of conformers: 1 Conformer: "" Number of residues, atoms: 427, 3318 Classifications: {'peptide': 427} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 407} Chain breaks: 1 Chain: "k" Number of atoms: 3346 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3346 Classifications: {'peptide': 426} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 406} Chain: "l" Number of atoms: 2438 Number of conformers: 1 Conformer: "" Number of residues, atoms: 327, 2438 Classifications: {'peptide': 327} Link IDs: {'PTRANS': 15, 'TRANS': 311} Chain: "m" Number of atoms: 1639 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1639 Classifications: {'peptide': 204} Link IDs: {'PTRANS': 4, 'TRANS': 199} Chain: "n" Number of atoms: 1516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 307, 1516 Classifications: {'peptide': 307} Incomplete info: {'truncation_to_alanine': 230} Link IDs: {'PTRANS': 11, 'TRANS': 295} Unresolved chain link angles: 11 Unresolved non-hydrogen bonds: 758 Unresolved non-hydrogen angles: 964 Unresolved non-hydrogen dihedrals: 590 Unresolved non-hydrogen chiralities: 92 Planarities with less than four sites: {'GLN:plan1': 13, 'ASP:plan': 13, 'TYR:plan': 1, 'ASN:plan1': 8, 'HIS:plan': 8, 'PHE:plan': 4, 'GLU:plan': 23, 'ARG:plan': 19} Unresolved non-hydrogen planarities: 373 Chain: "o" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 686 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 1, 'TRANS': 82} Chain: "p" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 686 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 1, 'TRANS': 82} Chain: "q" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 686 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 1, 'TRANS': 82} Chain: "r" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 686 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 1, 'TRANS': 82} Chain: "s" Number of atoms: 1465 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1465 Classifications: {'peptide': 176} Link IDs: {'PTRANS': 6, 'TRANS': 169} Chain breaks: 1 Chain: "t" Number of atoms: 3318 Number of conformers: 1 Conformer: "" Number of residues, atoms: 427, 3318 Classifications: {'peptide': 427} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 407} Chain breaks: 1 Chain: "u" Number of atoms: 2880 Number of conformers: 1 Conformer: "" Number of residues, atoms: 370, 2880 Classifications: {'peptide': 370} Link IDs: {'PTRANS': 19, 'TRANS': 350} Chain: "v" Number of atoms: 1256 Number of conformers: 1 Conformer: "" Number of residues, atoms: 152, 1256 Classifications: {'peptide': 152} Link IDs: {'PTRANS': 1, 'TRANS': 150} Chain: "w" Number of atoms: 1186 Number of conformers: 1 Conformer: "" Number of residues, atoms: 143, 1186 Classifications: {'peptide': 143} Link IDs: {'PTRANS': 1, 'TRANS': 141} Chain breaks: 1 Chain: "x" Number of atoms: 1826 Number of conformers: 1 Conformer: "" Number of residues, atoms: 224, 1826 Classifications: {'peptide': 224} Link IDs: {'PTRANS': 8, 'TRANS': 215} Chain breaks: 3 Chain: "y" Number of atoms: 3346 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3346 Classifications: {'peptide': 426} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 406} Chain: "z" Number of atoms: 3318 Number of conformers: 1 Conformer: "" Number of residues, atoms: 427, 3318 Classifications: {'peptide': 427} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 407} Chain breaks: 1 Chain: "6" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'GDP': 1} Classifications: {'undetermined': 1} Chain: "7" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "8" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'GDP': 1} Classifications: {'undetermined': 1} Chain: "9" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'GDP': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'GDP': 1} Classifications: {'undetermined': 1} Chain: "H" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "I" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'GDP': 1} Classifications: {'undetermined': 1} Chain: "J" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "K" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'GDP': 1} Classifications: {'undetermined': 1} Chain: "L" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "O" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'GDP': 1} Classifications: {'undetermined': 1} Chain: "P" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "Q" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'GDP': 1} Classifications: {'undetermined': 1} Chain: "R" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "S" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'GDP': 1} Classifications: {'undetermined': 1} Chain: "T" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "W" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'GDP': 1} Classifications: {'undetermined': 1} Chain: "X" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "Y" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'GDP': 1} Classifications: {'undetermined': 1} Chain: "Z" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "i" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'GDP': 1} Classifications: {'undetermined': 1} Chain: "j" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "k" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'GDP': 1} Classifications: {'undetermined': 1} Chain: "t" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "u" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "y" Number of atoms: 60 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 60 Unusual residues: {'GDP': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "z" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 50.20, per 1000 atoms: 0.38 Number of scatterers: 133504 At special positions: 0 Unit cell: (296.033, 293.227, 635.559, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 865 16.00 P 73 15.00 Mg 14 11.99 O 25627 8.00 N 23108 7.00 C 83817 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=14, symmetry=0 Number of additional bonds: simple=14, symmetry=0 Coordination: Other bonds: Time building additional restraints: 42.73 Conformation dependent library (CDL) restraints added in 17.7 seconds 33588 Ramachandran restraints generated. 16794 Oldfield, 0 Emsley, 16794 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 31630 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 625 helices and 71 sheets defined 59.7% alpha, 12.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 41.08 Creating SS restraints... Processing helix chain '0' and resid 294 through 392 removed outlier: 3.724A pdb=" N ASN 0 298 " --> pdb=" O GLN 0 294 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N GLU 0 349 " --> pdb=" O TYR 0 345 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N ALA 0 350 " --> pdb=" O GLY 0 346 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE 0 352 " --> pdb=" O PHE 0 348 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N TYR 0 353 " --> pdb=" O GLU 0 349 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ASP 0 354 " --> pdb=" O ALA 0 350 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL 0 355 " --> pdb=" O SER 0 351 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N GLN 0 356 " --> pdb=" O ILE 0 352 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LEU 0 361 " --> pdb=" O GLN 0 357 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N LYS 0 362 " --> pdb=" O LYS 0 358 " (cutoff:3.500A) Processing helix chain '0' and resid 394 through 445 removed outlier: 3.798A pdb=" N LEU 0 398 " --> pdb=" O ASP 0 394 " (cutoff:3.500A) Processing helix chain '1' and resid 330 through 403 Processing helix chain '1' and resid 615 through 631 Processing helix chain '1' and resid 633 through 690 removed outlier: 3.852A pdb=" N SER 1 683 " --> pdb=" O ASN 1 679 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N SER 1 684 " --> pdb=" O GLN 1 680 " (cutoff:3.500A) removed outlier: 6.942A pdb=" N ARG 1 685 " --> pdb=" O TYR 1 681 " (cutoff:3.500A) removed outlier: 9.351A pdb=" N ILE 1 686 " --> pdb=" O LEU 1 682 " (cutoff:3.500A) removed outlier: 6.906A pdb=" N ASN 1 687 " --> pdb=" O SER 1 683 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ASP 1 688 " --> pdb=" O SER 1 684 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LEU 1 690 " --> pdb=" O ILE 1 686 " (cutoff:3.500A) Processing helix chain '1' and resid 693 through 698 Processing helix chain '2' and resid 279 through 364 removed outlier: 4.432A pdb=" N ALA 2 298 " --> pdb=" O GLU 2 294 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N LEU 2 299 " --> pdb=" O ARG 2 295 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N LYS 2 361 " --> pdb=" O GLU 2 357 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N TYR 2 362 " --> pdb=" O LEU 2 358 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N GLU 2 363 " --> pdb=" O ALA 2 359 " (cutoff:3.500A) removed outlier: 5.953A pdb=" N THR 2 364 " --> pdb=" O ARG 2 360 " (cutoff:3.500A) Processing helix chain '2' and resid 365 through 370 Processing helix chain '2' and resid 458 through 502 removed outlier: 3.735A pdb=" N ARG 2 484 " --> pdb=" O SER 2 480 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N VAL 2 502 " --> pdb=" O ASP 2 498 " (cutoff:3.500A) Processing helix chain '2' and resid 503 through 510 Proline residue: 2 510 - end of helix Processing helix chain '2' and resid 519 through 533 Processing helix chain '4' and resid 295 through 389 removed outlier: 4.220A pdb=" N TYR 4 299 " --> pdb=" O GLN 4 295 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N ASP 4 300 " --> pdb=" O LEU 4 296 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N LYS 4 301 " --> pdb=" O ALA 4 297 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LYS 4 303 " --> pdb=" O TYR 4 299 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N THR 4 389 " --> pdb=" O ALA 4 385 " (cutoff:3.500A) Processing helix chain '4' and resid 401 through 445 removed outlier: 3.639A pdb=" N PHE 4 444 " --> pdb=" O LYS 4 440 " (cutoff:3.500A) Processing helix chain '6' and resid 10 through 29 removed outlier: 3.827A pdb=" N ASP 6 26 " --> pdb=" O GLU 6 22 " (cutoff:3.500A) Processing helix chain '6' and resid 40 through 47 removed outlier: 4.849A pdb=" N LEU 6 44 " --> pdb=" O SER 6 40 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N ARG 6 46 " --> pdb=" O LEU 6 42 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ILE 6 47 " --> pdb=" O GLN 6 43 " (cutoff:3.500A) Processing helix chain '6' and resid 69 through 80 removed outlier: 4.439A pdb=" N MET 6 73 " --> pdb=" O GLU 6 69 " (cutoff:3.500A) Proline residue: 6 80 - end of helix Processing helix chain '6' and resid 86 through 91 removed outlier: 4.085A pdb=" N PHE 6 90 " --> pdb=" O ARG 6 86 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N VAL 6 91 " --> pdb=" O PRO 6 87 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 86 through 91' Processing helix chain '6' and resid 100 through 106 Processing helix chain '6' and resid 107 through 128 removed outlier: 4.409A pdb=" N ASP 6 114 " --> pdb=" O ALA 6 110 " (cutoff:3.500A) removed outlier: 5.273A pdb=" N SER 6 115 " --> pdb=" O GLU 6 111 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N VAL 6 119 " --> pdb=" O SER 6 115 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N CYS 6 127 " --> pdb=" O GLU 6 123 " (cutoff:3.500A) removed outlier: 5.818A pdb=" N ASP 6 128 " --> pdb=" O ALA 6 124 " (cutoff:3.500A) Processing helix chain '6' and resid 145 through 160 removed outlier: 3.715A pdb=" N GLU 6 158 " --> pdb=" O LYS 6 154 " (cutoff:3.500A) Proline residue: 6 160 - end of helix Processing helix chain '6' and resid 180 through 195 removed outlier: 4.640A pdb=" N ASN 6 184 " --> pdb=" O VAL 6 180 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N LEU 6 187 " --> pdb=" O TYR 6 183 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N GLN 6 191 " --> pdb=" O LEU 6 187 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N GLU 6 194 " --> pdb=" O HIS 6 190 " (cutoff:3.500A) Processing helix chain '6' and resid 203 through 214 Processing helix chain '6' and resid 221 through 242 removed outlier: 3.872A pdb=" N LEU 6 225 " --> pdb=" O THR 6 221 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N THR 6 237 " --> pdb=" O MET 6 233 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N CYS 6 238 " --> pdb=" O SER 6 234 " (cutoff:3.500A) removed outlier: 5.381A pdb=" N CYS 6 239 " --> pdb=" O GLY 6 235 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N LEU 6 240 " --> pdb=" O ILE 6 236 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N ARG 6 241 " --> pdb=" O THR 6 237 " (cutoff:3.500A) Processing helix chain '6' and resid 249 through 258 Processing helix chain '6' and resid 275 through 282 removed outlier: 5.355A pdb=" N GLN 6 280 " --> pdb=" O ARG 6 276 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N TYR 6 281 " --> pdb=" O GLY 6 277 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG 6 282 " --> pdb=" O SER 6 278 " (cutoff:3.500A) Processing helix chain '6' and resid 285 through 295 Processing helix chain '6' and resid 304 through 309 removed outlier: 4.783A pdb=" N GLY 6 308 " --> pdb=" O ASP 6 304 " (cutoff:3.500A) removed outlier: 4.886A pdb=" N ARG 6 309 " --> pdb=" O PRO 6 305 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 304 through 309' Processing helix chain '6' and resid 322 through 338 Processing helix chain '6' and resid 373 through 390 removed outlier: 4.442A pdb=" N MET 6 377 " --> pdb=" O ALA 6 373 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N PHE 6 378 " --> pdb=" O ILE 6 374 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N GLN 6 384 " --> pdb=" O ARG 6 380 " (cutoff:3.500A) Processing helix chain '6' and resid 394 through 402 removed outlier: 4.744A pdb=" N TYR 6 398 " --> pdb=" O PHE 6 394 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N GLU 6 401 " --> pdb=" O TRP 6 397 " (cutoff:3.500A) Processing helix chain '6' and resid 404 through 426 removed outlier: 4.410A pdb=" N PHE 6 408 " --> pdb=" O ASP 6 404 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N THR 6 409 " --> pdb=" O GLU 6 405 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N TYR 6 422 " --> pdb=" O LEU 6 418 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLN 6 423 " --> pdb=" O VAL 6 419 " (cutoff:3.500A) Processing helix chain '8' and resid 10 through 29 Processing helix chain '8' and resid 40 through 47 removed outlier: 4.412A pdb=" N LEU 8 44 " --> pdb=" O SER 8 40 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N ARG 8 46 " --> pdb=" O LEU 8 42 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE 8 47 " --> pdb=" O GLN 8 43 " (cutoff:3.500A) Processing helix chain '8' and resid 69 through 80 removed outlier: 4.412A pdb=" N MET 8 73 " --> pdb=" O GLU 8 69 " (cutoff:3.500A) Proline residue: 8 80 - end of helix Processing helix chain '8' and resid 86 through 91 removed outlier: 3.870A pdb=" N PHE 8 90 " --> pdb=" O ARG 8 86 " (cutoff:3.500A) removed outlier: 5.677A pdb=" N VAL 8 91 " --> pdb=" O PRO 8 87 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 86 through 91' Processing helix chain '8' and resid 100 through 106 Processing helix chain '8' and resid 107 through 128 removed outlier: 5.557A pdb=" N ASP 8 114 " --> pdb=" O ALA 8 110 " (cutoff:3.500A) removed outlier: 6.047A pdb=" N SER 8 115 " --> pdb=" O GLU 8 111 " (cutoff:3.500A) removed outlier: 5.195A pdb=" N ASP 8 128 " --> pdb=" O ALA 8 124 " (cutoff:3.500A) Processing helix chain '8' and resid 145 through 160 Proline residue: 8 160 - end of helix Processing helix chain '8' and resid 180 through 195 removed outlier: 4.112A pdb=" N GLN 8 191 " --> pdb=" O LEU 8 187 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N GLU 8 194 " --> pdb=" O HIS 8 190 " (cutoff:3.500A) Processing helix chain '8' and resid 203 through 214 removed outlier: 3.731A pdb=" N CYS 8 211 " --> pdb=" O LEU 8 207 " (cutoff:3.500A) Processing helix chain '8' and resid 221 through 242 removed outlier: 3.866A pdb=" N LEU 8 225 " --> pdb=" O THR 8 221 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLY 8 235 " --> pdb=" O ALA 8 231 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N THR 8 237 " --> pdb=" O MET 8 233 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N CYS 8 238 " --> pdb=" O SER 8 234 " (cutoff:3.500A) removed outlier: 6.342A pdb=" N CYS 8 239 " --> pdb=" O GLY 8 235 " (cutoff:3.500A) removed outlier: 7.574A pdb=" N LEU 8 240 " --> pdb=" O ILE 8 236 " (cutoff:3.500A) removed outlier: 5.070A pdb=" N ARG 8 241 " --> pdb=" O THR 8 237 " (cutoff:3.500A) Processing helix chain '8' and resid 249 through 258 Processing helix chain '8' and resid 275 through 282 removed outlier: 4.801A pdb=" N GLN 8 280 " --> pdb=" O ARG 8 276 " (cutoff:3.500A) removed outlier: 4.651A pdb=" N TYR 8 281 " --> pdb=" O GLY 8 277 " (cutoff:3.500A) Processing helix chain '8' and resid 285 through 295 removed outlier: 5.220A pdb=" N GLN 8 291 " --> pdb=" O PRO 8 287 " (cutoff:3.500A) Processing helix chain '8' and resid 304 through 309 removed outlier: 4.347A pdb=" N GLY 8 308 " --> pdb=" O ASP 8 304 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N ARG 8 309 " --> pdb=" O PRO 8 305 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 304 through 309' Processing helix chain '8' and resid 322 through 338 Processing helix chain '8' and resid 373 through 390 removed outlier: 5.043A pdb=" N MET 8 377 " --> pdb=" O ALA 8 373 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N PHE 8 378 " --> pdb=" O ILE 8 374 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N MET 8 388 " --> pdb=" O GLN 8 384 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ARG 8 390 " --> pdb=" O THR 8 386 " (cutoff:3.500A) Processing helix chain '8' and resid 394 through 402 removed outlier: 4.895A pdb=" N TYR 8 398 " --> pdb=" O PHE 8 394 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N GLU 8 401 " --> pdb=" O TRP 8 397 " (cutoff:3.500A) Processing helix chain '8' and resid 404 through 426 removed outlier: 4.482A pdb=" N PHE 8 408 " --> pdb=" O ASP 8 404 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N TYR 8 425 " --> pdb=" O GLU 8 421 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLN 8 426 " --> pdb=" O TYR 8 422 " (cutoff:3.500A) Processing helix chain 'C' and resid 10 through 29 Processing helix chain 'C' and resid 40 through 47 removed outlier: 4.035A pdb=" N LEU C 44 " --> pdb=" O SER C 40 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N ARG C 46 " --> pdb=" O LEU C 42 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N ILE C 47 " --> pdb=" O GLN C 43 " (cutoff:3.500A) Processing helix chain 'C' and resid 69 through 80 removed outlier: 4.422A pdb=" N MET C 73 " --> pdb=" O GLU C 69 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N SER C 75 " --> pdb=" O GLY C 71 " (cutoff:3.500A) Proline residue: C 80 - end of helix Processing helix chain 'C' and resid 86 through 91 removed outlier: 4.073A pdb=" N PHE C 90 " --> pdb=" O ARG C 86 " (cutoff:3.500A) removed outlier: 5.235A pdb=" N VAL C 91 " --> pdb=" O PRO C 87 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 86 through 91' Processing helix chain 'C' and resid 100 through 106 Processing helix chain 'C' and resid 107 through 128 removed outlier: 4.240A pdb=" N GLU C 111 " --> pdb=" O THR C 107 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N ASP C 114 " --> pdb=" O ALA C 110 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N SER C 115 " --> pdb=" O GLU C 111 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N CYS C 127 " --> pdb=" O GLU C 123 " (cutoff:3.500A) removed outlier: 5.475A pdb=" N ASP C 128 " --> pdb=" O ALA C 124 " (cutoff:3.500A) Processing helix chain 'C' and resid 145 through 160 Proline residue: C 160 - end of helix Processing helix chain 'C' and resid 180 through 195 removed outlier: 3.817A pdb=" N GLN C 191 " --> pdb=" O LEU C 187 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N GLU C 194 " --> pdb=" O HIS C 190 " (cutoff:3.500A) Processing helix chain 'C' and resid 203 through 214 removed outlier: 4.466A pdb=" N LEU C 207 " --> pdb=" O ASP C 203 " (cutoff:3.500A) Processing helix chain 'C' and resid 221 through 242 removed outlier: 4.243A pdb=" N HIS C 227 " --> pdb=" O GLY C 223 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N VAL C 232 " --> pdb=" O LEU C 228 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N MET C 233 " --> pdb=" O ILE C 229 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N THR C 237 " --> pdb=" O MET C 233 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N CYS C 238 " --> pdb=" O SER C 234 " (cutoff:3.500A) removed outlier: 5.319A pdb=" N CYS C 239 " --> pdb=" O GLY C 235 " (cutoff:3.500A) removed outlier: 5.676A pdb=" N LEU C 240 " --> pdb=" O ILE C 236 " (cutoff:3.500A) Processing helix chain 'C' and resid 249 through 258 Processing helix chain 'C' and resid 275 through 282 removed outlier: 4.998A pdb=" N GLN C 280 " --> pdb=" O ARG C 276 " (cutoff:3.500A) removed outlier: 5.750A pdb=" N TYR C 281 " --> pdb=" O GLY C 277 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ARG C 282 " --> pdb=" O SER C 278 " (cutoff:3.500A) Processing helix chain 'C' and resid 285 through 295 Processing helix chain 'C' and resid 304 through 309 removed outlier: 4.683A pdb=" N GLY C 308 " --> pdb=" O ASP C 304 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N ARG C 309 " --> pdb=" O PRO C 305 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 304 through 309' Processing helix chain 'C' and resid 322 through 338 Processing helix chain 'C' and resid 373 through 390 removed outlier: 4.937A pdb=" N MET C 377 " --> pdb=" O ALA C 373 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N PHE C 378 " --> pdb=" O ILE C 374 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLN C 384 " --> pdb=" O ARG C 380 " (cutoff:3.500A) Processing helix chain 'C' and resid 394 through 402 removed outlier: 4.540A pdb=" N TYR C 398 " --> pdb=" O PHE C 394 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N GLU C 401 " --> pdb=" O TRP C 397 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N GLY C 402 " --> pdb=" O TYR C 398 " (cutoff:3.500A) Processing helix chain 'C' and resid 404 through 426 removed outlier: 4.353A pdb=" N PHE C 408 " --> pdb=" O ASP C 404 " (cutoff:3.500A) Processing helix chain 'G' and resid 10 through 29 Processing helix chain 'G' and resid 40 through 47 removed outlier: 5.066A pdb=" N LEU G 44 " --> pdb=" O SER G 40 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N GLU G 45 " --> pdb=" O ASP G 41 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N ARG G 46 " --> pdb=" O LEU G 42 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ILE G 47 " --> pdb=" O GLN G 43 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 40 through 47' Processing helix chain 'G' and resid 69 through 80 removed outlier: 4.346A pdb=" N MET G 73 " --> pdb=" O GLU G 69 " (cutoff:3.500A) Proline residue: G 80 - end of helix Processing helix chain 'G' and resid 86 through 91 removed outlier: 3.941A pdb=" N PHE G 90 " --> pdb=" O ARG G 86 " (cutoff:3.500A) removed outlier: 5.161A pdb=" N VAL G 91 " --> pdb=" O PRO G 87 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 86 through 91' Processing helix chain 'G' and resid 100 through 106 Processing helix chain 'G' and resid 107 through 128 removed outlier: 3.854A pdb=" N GLU G 111 " --> pdb=" O THR G 107 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N ILE G 113 " --> pdb=" O GLY G 109 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ASP G 114 " --> pdb=" O ALA G 110 " (cutoff:3.500A) removed outlier: 5.323A pdb=" N SER G 115 " --> pdb=" O GLU G 111 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N ASP G 118 " --> pdb=" O ASP G 114 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N CYS G 127 " --> pdb=" O GLU G 123 " (cutoff:3.500A) removed outlier: 5.322A pdb=" N ASP G 128 " --> pdb=" O ALA G 124 " (cutoff:3.500A) Processing helix chain 'G' and resid 145 through 160 Proline residue: G 160 - end of helix Processing helix chain 'G' and resid 180 through 195 removed outlier: 3.772A pdb=" N GLN G 191 " --> pdb=" O LEU G 187 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N GLU G 194 " --> pdb=" O HIS G 190 " (cutoff:3.500A) Processing helix chain 'G' and resid 203 through 214 removed outlier: 4.752A pdb=" N LEU G 207 " --> pdb=" O ASP G 203 " (cutoff:3.500A) Processing helix chain 'G' and resid 221 through 242 removed outlier: 3.894A pdb=" N HIS G 227 " --> pdb=" O GLY G 223 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N ILE G 229 " --> pdb=" O LEU G 225 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N THR G 237 " --> pdb=" O MET G 233 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N CYS G 238 " --> pdb=" O SER G 234 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N CYS G 239 " --> pdb=" O GLY G 235 " (cutoff:3.500A) removed outlier: 6.334A pdb=" N LEU G 240 " --> pdb=" O ILE G 236 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N ARG G 241 " --> pdb=" O THR G 237 " (cutoff:3.500A) Processing helix chain 'G' and resid 249 through 258 Processing helix chain 'G' and resid 275 through 282 removed outlier: 5.067A pdb=" N GLN G 280 " --> pdb=" O ARG G 276 " (cutoff:3.500A) removed outlier: 5.368A pdb=" N TYR G 281 " --> pdb=" O GLY G 277 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ARG G 282 " --> pdb=" O SER G 278 " (cutoff:3.500A) Processing helix chain 'G' and resid 285 through 295 removed outlier: 3.559A pdb=" N GLN G 291 " --> pdb=" O PRO G 287 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N ASP G 295 " --> pdb=" O GLN G 291 " (cutoff:3.500A) Processing helix chain 'G' and resid 304 through 309 removed outlier: 5.178A pdb=" N GLY G 308 " --> pdb=" O ASP G 304 " (cutoff:3.500A) removed outlier: 5.096A pdb=" N ARG G 309 " --> pdb=" O PRO G 305 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 304 through 309' Processing helix chain 'G' and resid 322 through 338 removed outlier: 3.660A pdb=" N ASP G 327 " --> pdb=" O THR G 323 " (cutoff:3.500A) Processing helix chain 'G' and resid 373 through 390 removed outlier: 4.871A pdb=" N MET G 377 " --> pdb=" O ALA G 373 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N PHE G 378 " --> pdb=" O ILE G 374 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N VAL G 381 " --> pdb=" O MET G 377 " (cutoff:3.500A) Processing helix chain 'G' and resid 394 through 402 removed outlier: 4.474A pdb=" N TYR G 398 " --> pdb=" O PHE G 394 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N GLU G 401 " --> pdb=" O TRP G 397 " (cutoff:3.500A) Processing helix chain 'G' and resid 404 through 426 removed outlier: 4.077A pdb=" N PHE G 408 " --> pdb=" O ASP G 404 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N GLN G 426 " --> pdb=" O TYR G 422 " (cutoff:3.500A) Processing helix chain 'I' and resid 10 through 29 Processing helix chain 'I' and resid 40 through 47 removed outlier: 5.099A pdb=" N LEU I 44 " --> pdb=" O SER I 40 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N GLU I 45 " --> pdb=" O ASP I 41 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N ARG I 46 " --> pdb=" O LEU I 42 " (cutoff:3.500A) Processing helix chain 'I' and resid 69 through 80 removed outlier: 4.413A pdb=" N MET I 73 " --> pdb=" O GLU I 69 " (cutoff:3.500A) Proline residue: I 80 - end of helix Processing helix chain 'I' and resid 86 through 91 removed outlier: 3.750A pdb=" N PHE I 90 " --> pdb=" O ARG I 86 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N VAL I 91 " --> pdb=" O PRO I 87 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 86 through 91' Processing helix chain 'I' and resid 100 through 106 Processing helix chain 'I' and resid 107 through 128 removed outlier: 5.115A pdb=" N GLU I 111 " --> pdb=" O THR I 107 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N ASP I 114 " --> pdb=" O ALA I 110 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N SER I 115 " --> pdb=" O GLU I 111 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N VAL I 119 " --> pdb=" O SER I 115 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N ASP I 128 " --> pdb=" O ALA I 124 " (cutoff:3.500A) Processing helix chain 'I' and resid 145 through 160 Proline residue: I 160 - end of helix Processing helix chain 'I' and resid 180 through 195 removed outlier: 3.788A pdb=" N ASN I 184 " --> pdb=" O VAL I 180 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLN I 191 " --> pdb=" O LEU I 187 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N GLU I 194 " --> pdb=" O HIS I 190 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ASN I 195 " --> pdb=" O GLN I 191 " (cutoff:3.500A) Processing helix chain 'I' and resid 203 through 214 removed outlier: 3.793A pdb=" N LEU I 207 " --> pdb=" O ASP I 203 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ILE I 210 " --> pdb=" O ALA I 206 " (cutoff:3.500A) Processing helix chain 'I' and resid 221 through 242 removed outlier: 4.561A pdb=" N HIS I 227 " --> pdb=" O GLY I 223 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N CYS I 238 " --> pdb=" O SER I 234 " (cutoff:3.500A) removed outlier: 5.422A pdb=" N CYS I 239 " --> pdb=" O GLY I 235 " (cutoff:3.500A) removed outlier: 6.125A pdb=" N LEU I 240 " --> pdb=" O ILE I 236 " (cutoff:3.500A) removed outlier: 4.901A pdb=" N ARG I 241 " --> pdb=" O THR I 237 " (cutoff:3.500A) Processing helix chain 'I' and resid 249 through 258 Processing helix chain 'I' and resid 275 through 282 removed outlier: 5.688A pdb=" N GLN I 280 " --> pdb=" O ARG I 276 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N TYR I 281 " --> pdb=" O GLY I 277 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ARG I 282 " --> pdb=" O SER I 278 " (cutoff:3.500A) Processing helix chain 'I' and resid 285 through 295 removed outlier: 4.417A pdb=" N ASP I 295 " --> pdb=" O GLN I 291 " (cutoff:3.500A) Processing helix chain 'I' and resid 304 through 309 removed outlier: 4.486A pdb=" N GLY I 308 " --> pdb=" O ASP I 304 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N ARG I 309 " --> pdb=" O PRO I 305 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 304 through 309' Processing helix chain 'I' and resid 322 through 338 removed outlier: 3.779A pdb=" N GLN I 334 " --> pdb=" O MET I 330 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ASN I 337 " --> pdb=" O VAL I 333 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N SER I 338 " --> pdb=" O GLN I 334 " (cutoff:3.500A) Processing helix chain 'I' and resid 373 through 390 removed outlier: 5.158A pdb=" N MET I 377 " --> pdb=" O ALA I 373 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N PHE I 378 " --> pdb=" O ILE I 374 " (cutoff:3.500A) Processing helix chain 'I' and resid 394 through 402 removed outlier: 4.164A pdb=" N TYR I 398 " --> pdb=" O PHE I 394 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N GLU I 401 " --> pdb=" O TRP I 397 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLY I 402 " --> pdb=" O TYR I 398 " (cutoff:3.500A) Processing helix chain 'I' and resid 404 through 426 removed outlier: 4.269A pdb=" N PHE I 408 " --> pdb=" O ASP I 404 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N TYR I 425 " --> pdb=" O GLU I 421 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N GLN I 426 " --> pdb=" O TYR I 422 " (cutoff:3.500A) Processing helix chain 'K' and resid 10 through 29 removed outlier: 3.938A pdb=" N ASN K 14 " --> pdb=" O GLY K 10 " (cutoff:3.500A) Processing helix chain 'K' and resid 40 through 47 removed outlier: 5.835A pdb=" N LEU K 44 " --> pdb=" O SER K 40 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLU K 45 " --> pdb=" O ASP K 41 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N ARG K 46 " --> pdb=" O LEU K 42 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ILE K 47 " --> pdb=" O GLN K 43 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 40 through 47' Processing helix chain 'K' and resid 69 through 80 removed outlier: 4.448A pdb=" N MET K 73 " --> pdb=" O GLU K 69 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N SER K 75 " --> pdb=" O GLY K 71 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY K 79 " --> pdb=" O SER K 75 " (cutoff:3.500A) Proline residue: K 80 - end of helix Processing helix chain 'K' and resid 86 through 91 removed outlier: 4.424A pdb=" N PHE K 90 " --> pdb=" O ARG K 86 " (cutoff:3.500A) removed outlier: 5.986A pdb=" N VAL K 91 " --> pdb=" O PRO K 87 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 86 through 91' Processing helix chain 'K' and resid 100 through 106 removed outlier: 3.994A pdb=" N GLY K 104 " --> pdb=" O ASN K 100 " (cutoff:3.500A) Processing helix chain 'K' and resid 107 through 128 removed outlier: 4.279A pdb=" N ASP K 114 " --> pdb=" O ALA K 110 " (cutoff:3.500A) removed outlier: 4.865A pdb=" N SER K 115 " --> pdb=" O GLU K 111 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ASP K 118 " --> pdb=" O ASP K 114 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N VAL K 119 " --> pdb=" O SER K 115 " (cutoff:3.500A) removed outlier: 5.266A pdb=" N ASP K 128 " --> pdb=" O ALA K 124 " (cutoff:3.500A) Processing helix chain 'K' and resid 145 through 160 Proline residue: K 160 - end of helix Processing helix chain 'K' and resid 180 through 195 removed outlier: 4.259A pdb=" N ASN K 184 " --> pdb=" O VAL K 180 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N THR K 186 " --> pdb=" O PRO K 182 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N SER K 188 " --> pdb=" O ASN K 184 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N GLN K 191 " --> pdb=" O LEU K 187 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N GLU K 194 " --> pdb=" O HIS K 190 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N ASN K 195 " --> pdb=" O GLN K 191 " (cutoff:3.500A) Processing helix chain 'K' and resid 203 through 214 removed outlier: 4.442A pdb=" N LEU K 207 " --> pdb=" O ASP K 203 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ASP K 209 " --> pdb=" O GLU K 205 " (cutoff:3.500A) Processing helix chain 'K' and resid 221 through 242 removed outlier: 3.762A pdb=" N LEU K 225 " --> pdb=" O THR K 221 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N HIS K 227 " --> pdb=" O GLY K 223 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N THR K 237 " --> pdb=" O MET K 233 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N CYS K 238 " --> pdb=" O SER K 234 " (cutoff:3.500A) removed outlier: 5.198A pdb=" N CYS K 239 " --> pdb=" O GLY K 235 " (cutoff:3.500A) removed outlier: 6.077A pdb=" N LEU K 240 " --> pdb=" O ILE K 236 " (cutoff:3.500A) Processing helix chain 'K' and resid 249 through 258 Processing helix chain 'K' and resid 275 through 282 removed outlier: 5.356A pdb=" N GLN K 280 " --> pdb=" O ARG K 276 " (cutoff:3.500A) removed outlier: 6.046A pdb=" N TYR K 281 " --> pdb=" O GLY K 277 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N ARG K 282 " --> pdb=" O SER K 278 " (cutoff:3.500A) Processing helix chain 'K' and resid 285 through 295 removed outlier: 4.656A pdb=" N ASP K 295 " --> pdb=" O GLN K 291 " (cutoff:3.500A) Processing helix chain 'K' and resid 304 through 309 removed outlier: 3.897A pdb=" N GLY K 308 " --> pdb=" O ASP K 304 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N ARG K 309 " --> pdb=" O PRO K 305 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 304 through 309' Processing helix chain 'K' and resid 322 through 338 removed outlier: 3.757A pdb=" N GLN K 334 " --> pdb=" O MET K 330 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N SER K 338 " --> pdb=" O GLN K 334 " (cutoff:3.500A) Processing helix chain 'K' and resid 373 through 390 removed outlier: 4.484A pdb=" N MET K 377 " --> pdb=" O ALA K 373 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N PHE K 378 " --> pdb=" O ILE K 374 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N VAL K 381 " --> pdb=" O MET K 377 " (cutoff:3.500A) Processing helix chain 'K' and resid 394 through 402 removed outlier: 4.004A pdb=" N TYR K 398 " --> pdb=" O PHE K 394 " (cutoff:3.500A) removed outlier: 4.832A pdb=" N GLU K 401 " --> pdb=" O TRP K 397 " (cutoff:3.500A) removed outlier: 4.709A pdb=" N GLY K 402 " --> pdb=" O TYR K 398 " (cutoff:3.500A) Processing helix chain 'K' and resid 404 through 426 removed outlier: 3.882A pdb=" N PHE K 408 " --> pdb=" O ASP K 404 " (cutoff:3.500A) Processing helix chain 'O' and resid 10 through 29 Processing helix chain 'O' and resid 40 through 47 removed outlier: 5.499A pdb=" N LEU O 44 " --> pdb=" O SER O 40 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N GLU O 45 " --> pdb=" O ASP O 41 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N ARG O 46 " --> pdb=" O LEU O 42 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ILE O 47 " --> pdb=" O GLN O 43 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 40 through 47' Processing helix chain 'O' and resid 69 through 80 removed outlier: 4.362A pdb=" N MET O 73 " --> pdb=" O GLU O 69 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N SER O 75 " --> pdb=" O GLY O 71 " (cutoff:3.500A) Proline residue: O 80 - end of helix Processing helix chain 'O' and resid 86 through 91 removed outlier: 4.045A pdb=" N PHE O 90 " --> pdb=" O ARG O 86 " (cutoff:3.500A) removed outlier: 5.651A pdb=" N VAL O 91 " --> pdb=" O PRO O 87 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 86 through 91' Processing helix chain 'O' and resid 100 through 106 removed outlier: 3.812A pdb=" N GLY O 104 " --> pdb=" O ASN O 100 " (cutoff:3.500A) Processing helix chain 'O' and resid 107 through 128 removed outlier: 4.056A pdb=" N GLU O 111 " --> pdb=" O THR O 107 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N ILE O 113 " --> pdb=" O GLY O 109 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N ASP O 114 " --> pdb=" O ALA O 110 " (cutoff:3.500A) removed outlier: 5.414A pdb=" N SER O 115 " --> pdb=" O GLU O 111 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N ASP O 118 " --> pdb=" O ASP O 114 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N GLU O 125 " --> pdb=" O ARG O 121 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N CYS O 127 " --> pdb=" O GLU O 123 " (cutoff:3.500A) removed outlier: 5.538A pdb=" N ASP O 128 " --> pdb=" O ALA O 124 " (cutoff:3.500A) Processing helix chain 'O' and resid 145 through 160 removed outlier: 3.975A pdb=" N LEU O 151 " --> pdb=" O MET O 147 " (cutoff:3.500A) Proline residue: O 160 - end of helix Processing helix chain 'O' and resid 180 through 195 removed outlier: 3.753A pdb=" N SER O 188 " --> pdb=" O ASN O 184 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N GLN O 191 " --> pdb=" O LEU O 187 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N GLU O 194 " --> pdb=" O HIS O 190 " (cutoff:3.500A) Processing helix chain 'O' and resid 203 through 214 removed outlier: 3.625A pdb=" N LEU O 207 " --> pdb=" O ASP O 203 " (cutoff:3.500A) Processing helix chain 'O' and resid 221 through 242 removed outlier: 3.728A pdb=" N LEU O 225 " --> pdb=" O THR O 221 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N THR O 237 " --> pdb=" O MET O 233 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N CYS O 238 " --> pdb=" O SER O 234 " (cutoff:3.500A) removed outlier: 5.771A pdb=" N CYS O 239 " --> pdb=" O GLY O 235 " (cutoff:3.500A) removed outlier: 6.512A pdb=" N LEU O 240 " --> pdb=" O ILE O 236 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N ARG O 241 " --> pdb=" O THR O 237 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N PHE O 242 " --> pdb=" O CYS O 238 " (cutoff:3.500A) Processing helix chain 'O' and resid 249 through 258 Processing helix chain 'O' and resid 275 through 282 removed outlier: 6.220A pdb=" N GLN O 280 " --> pdb=" O ARG O 276 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N TYR O 281 " --> pdb=" O GLY O 277 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N ARG O 282 " --> pdb=" O SER O 278 " (cutoff:3.500A) Processing helix chain 'O' and resid 285 through 295 removed outlier: 4.094A pdb=" N TRP O 294 " --> pdb=" O THR O 290 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ASP O 295 " --> pdb=" O GLN O 291 " (cutoff:3.500A) Processing helix chain 'O' and resid 304 through 309 removed outlier: 3.921A pdb=" N GLY O 308 " --> pdb=" O ASP O 304 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N ARG O 309 " --> pdb=" O PRO O 305 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 304 through 309' Processing helix chain 'O' and resid 322 through 338 removed outlier: 3.583A pdb=" N ASN O 337 " --> pdb=" O VAL O 333 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N SER O 338 " --> pdb=" O GLN O 334 " (cutoff:3.500A) Processing helix chain 'O' and resid 373 through 390 removed outlier: 4.511A pdb=" N MET O 377 " --> pdb=" O ALA O 373 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHE O 378 " --> pdb=" O ILE O 374 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG O 380 " --> pdb=" O GLU O 376 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N GLN O 384 " --> pdb=" O ARG O 380 " (cutoff:3.500A) Processing helix chain 'O' and resid 394 through 402 removed outlier: 4.238A pdb=" N TYR O 398 " --> pdb=" O PHE O 394 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N GLU O 401 " --> pdb=" O TRP O 397 " (cutoff:3.500A) removed outlier: 5.001A pdb=" N GLY O 402 " --> pdb=" O TYR O 398 " (cutoff:3.500A) Processing helix chain 'O' and resid 404 through 426 removed outlier: 4.872A pdb=" N PHE O 408 " --> pdb=" O ASP O 404 " (cutoff:3.500A) Processing helix chain 'Q' and resid 10 through 29 removed outlier: 3.596A pdb=" N GLU Q 22 " --> pdb=" O ALA Q 18 " (cutoff:3.500A) Processing helix chain 'Q' and resid 40 through 47 removed outlier: 4.630A pdb=" N LEU Q 44 " --> pdb=" O SER Q 40 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N GLU Q 45 " --> pdb=" O ASP Q 41 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N ARG Q 46 " --> pdb=" O LEU Q 42 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ILE Q 47 " --> pdb=" O GLN Q 43 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 40 through 47' Processing helix chain 'Q' and resid 69 through 80 removed outlier: 4.350A pdb=" N MET Q 73 " --> pdb=" O GLU Q 69 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N SER Q 75 " --> pdb=" O GLY Q 71 " (cutoff:3.500A) Proline residue: Q 80 - end of helix Processing helix chain 'Q' and resid 86 through 91 removed outlier: 4.382A pdb=" N PHE Q 90 " --> pdb=" O ARG Q 86 " (cutoff:3.500A) removed outlier: 5.960A pdb=" N VAL Q 91 " --> pdb=" O PRO Q 87 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 86 through 91' Processing helix chain 'Q' and resid 100 through 106 Processing helix chain 'Q' and resid 107 through 128 removed outlier: 4.020A pdb=" N GLU Q 111 " --> pdb=" O THR Q 107 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ASP Q 114 " --> pdb=" O ALA Q 110 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N SER Q 115 " --> pdb=" O GLU Q 111 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N ASP Q 118 " --> pdb=" O ASP Q 114 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N VAL Q 119 " --> pdb=" O SER Q 115 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N ASP Q 128 " --> pdb=" O ALA Q 124 " (cutoff:3.500A) Processing helix chain 'Q' and resid 145 through 160 removed outlier: 3.810A pdb=" N THR Q 149 " --> pdb=" O SER Q 145 " (cutoff:3.500A) Proline residue: Q 160 - end of helix Processing helix chain 'Q' and resid 180 through 195 removed outlier: 3.544A pdb=" N ASN Q 184 " --> pdb=" O VAL Q 180 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N SER Q 188 " --> pdb=" O ASN Q 184 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N GLN Q 191 " --> pdb=" O LEU Q 187 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N GLU Q 194 " --> pdb=" O HIS Q 190 " (cutoff:3.500A) Processing helix chain 'Q' and resid 203 through 214 removed outlier: 4.398A pdb=" N LEU Q 207 " --> pdb=" O ASP Q 203 " (cutoff:3.500A) Processing helix chain 'Q' and resid 221 through 242 removed outlier: 3.821A pdb=" N THR Q 237 " --> pdb=" O MET Q 233 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N CYS Q 239 " --> pdb=" O GLY Q 235 " (cutoff:3.500A) removed outlier: 5.943A pdb=" N LEU Q 240 " --> pdb=" O ILE Q 236 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ARG Q 241 " --> pdb=" O THR Q 237 " (cutoff:3.500A) Processing helix chain 'Q' and resid 249 through 258 Processing helix chain 'Q' and resid 275 through 282 removed outlier: 5.703A pdb=" N GLN Q 280 " --> pdb=" O ARG Q 276 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N TYR Q 281 " --> pdb=" O GLY Q 277 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N ARG Q 282 " --> pdb=" O SER Q 278 " (cutoff:3.500A) Processing helix chain 'Q' and resid 285 through 295 removed outlier: 4.534A pdb=" N ASP Q 295 " --> pdb=" O GLN Q 291 " (cutoff:3.500A) Processing helix chain 'Q' and resid 304 through 309 removed outlier: 4.074A pdb=" N GLY Q 308 " --> pdb=" O ASP Q 304 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ARG Q 309 " --> pdb=" O PRO Q 305 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 304 through 309' Processing helix chain 'Q' and resid 322 through 338 removed outlier: 3.537A pdb=" N GLN Q 334 " --> pdb=" O MET Q 330 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ASN Q 337 " --> pdb=" O VAL Q 333 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N SER Q 338 " --> pdb=" O GLN Q 334 " (cutoff:3.500A) Processing helix chain 'Q' and resid 373 through 390 removed outlier: 4.808A pdb=" N MET Q 377 " --> pdb=" O ALA Q 373 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N PHE Q 378 " --> pdb=" O ILE Q 374 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N VAL Q 381 " --> pdb=" O MET Q 377 " (cutoff:3.500A) Processing helix chain 'Q' and resid 394 through 402 removed outlier: 4.394A pdb=" N TYR Q 398 " --> pdb=" O PHE Q 394 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N GLU Q 401 " --> pdb=" O TRP Q 397 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N GLY Q 402 " --> pdb=" O TYR Q 398 " (cutoff:3.500A) Processing helix chain 'Q' and resid 404 through 426 removed outlier: 3.793A pdb=" N PHE Q 408 " --> pdb=" O ASP Q 404 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N GLN Q 426 " --> pdb=" O TYR Q 422 " (cutoff:3.500A) Processing helix chain 'S' and resid 10 through 29 removed outlier: 3.744A pdb=" N SER S 25 " --> pdb=" O TRP S 21 " (cutoff:3.500A) Processing helix chain 'S' and resid 40 through 47 removed outlier: 4.737A pdb=" N LEU S 44 " --> pdb=" O SER S 40 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ARG S 46 " --> pdb=" O LEU S 42 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N ILE S 47 " --> pdb=" O GLN S 43 " (cutoff:3.500A) Processing helix chain 'S' and resid 69 through 80 removed outlier: 3.728A pdb=" N MET S 73 " --> pdb=" O GLU S 69 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N SER S 75 " --> pdb=" O GLY S 71 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N GLY S 79 " --> pdb=" O SER S 75 " (cutoff:3.500A) Proline residue: S 80 - end of helix Processing helix chain 'S' and resid 86 through 91 removed outlier: 3.853A pdb=" N PHE S 90 " --> pdb=" O ARG S 86 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N VAL S 91 " --> pdb=" O PRO S 87 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 86 through 91' Processing helix chain 'S' and resid 100 through 106 removed outlier: 3.590A pdb=" N GLY S 104 " --> pdb=" O ASN S 100 " (cutoff:3.500A) Processing helix chain 'S' and resid 107 through 128 removed outlier: 4.377A pdb=" N ASP S 114 " --> pdb=" O ALA S 110 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N SER S 115 " --> pdb=" O GLU S 111 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N CYS S 127 " --> pdb=" O GLU S 123 " (cutoff:3.500A) removed outlier: 5.294A pdb=" N ASP S 128 " --> pdb=" O ALA S 124 " (cutoff:3.500A) Processing helix chain 'S' and resid 145 through 160 removed outlier: 4.226A pdb=" N THR S 149 " --> pdb=" O SER S 145 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N LEU S 150 " --> pdb=" O GLY S 146 " (cutoff:3.500A) Proline residue: S 160 - end of helix Processing helix chain 'S' and resid 180 through 195 removed outlier: 4.042A pdb=" N SER S 188 " --> pdb=" O ASN S 184 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLN S 191 " --> pdb=" O LEU S 187 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N GLU S 194 " --> pdb=" O HIS S 190 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ASN S 195 " --> pdb=" O GLN S 191 " (cutoff:3.500A) Processing helix chain 'S' and resid 203 through 214 removed outlier: 3.986A pdb=" N LEU S 207 " --> pdb=" O ASP S 203 " (cutoff:3.500A) Processing helix chain 'S' and resid 221 through 242 removed outlier: 3.968A pdb=" N HIS S 227 " --> pdb=" O GLY S 223 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N THR S 237 " --> pdb=" O MET S 233 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N CYS S 238 " --> pdb=" O SER S 234 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N CYS S 239 " --> pdb=" O GLY S 235 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N LEU S 240 " --> pdb=" O ILE S 236 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N ARG S 241 " --> pdb=" O THR S 237 " (cutoff:3.500A) Processing helix chain 'S' and resid 249 through 258 Processing helix chain 'S' and resid 275 through 282 removed outlier: 5.207A pdb=" N GLN S 280 " --> pdb=" O ARG S 276 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N TYR S 281 " --> pdb=" O GLY S 277 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ARG S 282 " --> pdb=" O SER S 278 " (cutoff:3.500A) Processing helix chain 'S' and resid 285 through 295 removed outlier: 3.782A pdb=" N ASP S 295 " --> pdb=" O GLN S 291 " (cutoff:3.500A) Processing helix chain 'S' and resid 304 through 309 removed outlier: 4.907A pdb=" N GLY S 308 " --> pdb=" O ASP S 304 " (cutoff:3.500A) removed outlier: 5.517A pdb=" N ARG S 309 " --> pdb=" O PRO S 305 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 304 through 309' Processing helix chain 'S' and resid 322 through 338 removed outlier: 4.361A pdb=" N GLN S 334 " --> pdb=" O MET S 330 " (cutoff:3.500A) Processing helix chain 'S' and resid 373 through 390 removed outlier: 4.785A pdb=" N MET S 377 " --> pdb=" O ALA S 373 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N PHE S 378 " --> pdb=" O ILE S 374 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ARG S 380 " --> pdb=" O GLU S 376 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N VAL S 381 " --> pdb=" O MET S 377 " (cutoff:3.500A) Processing helix chain 'S' and resid 394 through 402 removed outlier: 3.912A pdb=" N TYR S 398 " --> pdb=" O PHE S 394 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N GLU S 401 " --> pdb=" O TRP S 397 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N GLY S 402 " --> pdb=" O TYR S 398 " (cutoff:3.500A) Processing helix chain 'S' and resid 404 through 426 removed outlier: 4.031A pdb=" N PHE S 408 " --> pdb=" O ASP S 404 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N TYR S 425 " --> pdb=" O GLU S 421 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLN S 426 " --> pdb=" O TYR S 422 " (cutoff:3.500A) Processing helix chain 'W' and resid 10 through 29 Processing helix chain 'W' and resid 40 through 47 removed outlier: 4.181A pdb=" N LEU W 44 " --> pdb=" O SER W 40 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N ARG W 46 " --> pdb=" O LEU W 42 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N ILE W 47 " --> pdb=" O GLN W 43 " (cutoff:3.500A) Processing helix chain 'W' and resid 69 through 80 removed outlier: 4.129A pdb=" N MET W 73 " --> pdb=" O GLU W 69 " (cutoff:3.500A) Proline residue: W 80 - end of helix Processing helix chain 'W' and resid 86 through 91 removed outlier: 4.344A pdb=" N PHE W 90 " --> pdb=" O ARG W 86 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N VAL W 91 " --> pdb=" O PRO W 87 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 86 through 91' Processing helix chain 'W' and resid 100 through 106 Processing helix chain 'W' and resid 107 through 128 removed outlier: 5.268A pdb=" N ASP W 114 " --> pdb=" O ALA W 110 " (cutoff:3.500A) removed outlier: 5.054A pdb=" N SER W 115 " --> pdb=" O GLU W 111 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N CYS W 127 " --> pdb=" O GLU W 123 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N ASP W 128 " --> pdb=" O ALA W 124 " (cutoff:3.500A) Processing helix chain 'W' and resid 145 through 160 Proline residue: W 160 - end of helix Processing helix chain 'W' and resid 180 through 195 removed outlier: 3.560A pdb=" N GLN W 191 " --> pdb=" O LEU W 187 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N GLU W 194 " --> pdb=" O HIS W 190 " (cutoff:3.500A) Processing helix chain 'W' and resid 203 through 214 Processing helix chain 'W' and resid 221 through 242 removed outlier: 3.844A pdb=" N LEU W 225 " --> pdb=" O THR W 221 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N THR W 237 " --> pdb=" O MET W 233 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N CYS W 239 " --> pdb=" O GLY W 235 " (cutoff:3.500A) removed outlier: 5.418A pdb=" N LEU W 240 " --> pdb=" O ILE W 236 " (cutoff:3.500A) Processing helix chain 'W' and resid 249 through 258 Processing helix chain 'W' and resid 275 through 282 removed outlier: 4.620A pdb=" N GLN W 280 " --> pdb=" O ARG W 276 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N TYR W 281 " --> pdb=" O GLY W 277 " (cutoff:3.500A) Processing helix chain 'W' and resid 285 through 295 Processing helix chain 'W' and resid 304 through 309 removed outlier: 4.706A pdb=" N GLY W 308 " --> pdb=" O ASP W 304 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N ARG W 309 " --> pdb=" O PRO W 305 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 304 through 309' Processing helix chain 'W' and resid 322 through 338 Processing helix chain 'W' and resid 373 through 390 removed outlier: 5.002A pdb=" N MET W 377 " --> pdb=" O ALA W 373 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N PHE W 378 " --> pdb=" O ILE W 374 " (cutoff:3.500A) Processing helix chain 'W' and resid 394 through 402 removed outlier: 4.535A pdb=" N TYR W 398 " --> pdb=" O PHE W 394 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N GLU W 401 " --> pdb=" O TRP W 397 " (cutoff:3.500A) Processing helix chain 'W' and resid 404 through 426 Processing helix chain 'Y' and resid 10 through 29 removed outlier: 3.544A pdb=" N ASP Y 26 " --> pdb=" O GLU Y 22 " (cutoff:3.500A) Processing helix chain 'Y' and resid 40 through 47 removed outlier: 4.830A pdb=" N LEU Y 44 " --> pdb=" O SER Y 40 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N GLU Y 45 " --> pdb=" O ASP Y 41 " (cutoff:3.500A) removed outlier: 5.164A pdb=" N ARG Y 46 " --> pdb=" O LEU Y 42 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ILE Y 47 " --> pdb=" O GLN Y 43 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 40 through 47' Processing helix chain 'Y' and resid 69 through 80 removed outlier: 4.284A pdb=" N MET Y 73 " --> pdb=" O GLU Y 69 " (cutoff:3.500A) Proline residue: Y 80 - end of helix Processing helix chain 'Y' and resid 86 through 91 removed outlier: 3.893A pdb=" N PHE Y 90 " --> pdb=" O ARG Y 86 " (cutoff:3.500A) removed outlier: 5.656A pdb=" N VAL Y 91 " --> pdb=" O PRO Y 87 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 86 through 91' Processing helix chain 'Y' and resid 100 through 106 Processing helix chain 'Y' and resid 107 through 128 removed outlier: 4.220A pdb=" N GLU Y 111 " --> pdb=" O THR Y 107 " (cutoff:3.500A) removed outlier: 4.865A pdb=" N ASP Y 114 " --> pdb=" O ALA Y 110 " (cutoff:3.500A) removed outlier: 4.978A pdb=" N SER Y 115 " --> pdb=" O GLU Y 111 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N ASP Y 118 " --> pdb=" O ASP Y 114 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N ASP Y 128 " --> pdb=" O ALA Y 124 " (cutoff:3.500A) Processing helix chain 'Y' and resid 145 through 160 removed outlier: 3.910A pdb=" N THR Y 149 " --> pdb=" O SER Y 145 " (cutoff:3.500A) Proline residue: Y 160 - end of helix Processing helix chain 'Y' and resid 180 through 195 removed outlier: 3.819A pdb=" N LEU Y 187 " --> pdb=" O TYR Y 183 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N GLN Y 191 " --> pdb=" O LEU Y 187 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLU Y 194 " --> pdb=" O HIS Y 190 " (cutoff:3.500A) Processing helix chain 'Y' and resid 203 through 214 removed outlier: 3.665A pdb=" N LEU Y 207 " --> pdb=" O ASP Y 203 " (cutoff:3.500A) Processing helix chain 'Y' and resid 221 through 242 removed outlier: 3.861A pdb=" N LEU Y 225 " --> pdb=" O THR Y 221 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N CYS Y 238 " --> pdb=" O SER Y 234 " (cutoff:3.500A) removed outlier: 5.685A pdb=" N CYS Y 239 " --> pdb=" O GLY Y 235 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N LEU Y 240 " --> pdb=" O ILE Y 236 " (cutoff:3.500A) removed outlier: 5.193A pdb=" N ARG Y 241 " --> pdb=" O THR Y 237 " (cutoff:3.500A) Processing helix chain 'Y' and resid 249 through 258 Processing helix chain 'Y' and resid 275 through 282 removed outlier: 5.164A pdb=" N GLN Y 280 " --> pdb=" O ARG Y 276 " (cutoff:3.500A) removed outlier: 4.824A pdb=" N TYR Y 281 " --> pdb=" O GLY Y 277 " (cutoff:3.500A) Processing helix chain 'Y' and resid 285 through 295 Processing helix chain 'Y' and resid 304 through 309 removed outlier: 4.245A pdb=" N GLY Y 308 " --> pdb=" O ASP Y 304 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N ARG Y 309 " --> pdb=" O PRO Y 305 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 304 through 309' Processing helix chain 'Y' and resid 322 through 338 removed outlier: 3.917A pdb=" N SER Y 338 " --> pdb=" O GLN Y 334 " (cutoff:3.500A) Processing helix chain 'Y' and resid 373 through 390 removed outlier: 4.788A pdb=" N MET Y 377 " --> pdb=" O ALA Y 373 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N PHE Y 378 " --> pdb=" O ILE Y 374 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N VAL Y 381 " --> pdb=" O MET Y 377 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N GLN Y 384 " --> pdb=" O ARG Y 380 " (cutoff:3.500A) Processing helix chain 'Y' and resid 394 through 402 removed outlier: 4.404A pdb=" N TYR Y 398 " --> pdb=" O PHE Y 394 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N GLU Y 401 " --> pdb=" O TRP Y 397 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLY Y 402 " --> pdb=" O TYR Y 398 " (cutoff:3.500A) Processing helix chain 'Y' and resid 404 through 426 removed outlier: 4.966A pdb=" N PHE Y 408 " --> pdb=" O ASP Y 404 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N THR Y 409 " --> pdb=" O GLU Y 405 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N TYR Y 425 " --> pdb=" O GLU Y 421 " (cutoff:3.500A) Processing helix chain 'i' and resid 10 through 29 Processing helix chain 'i' and resid 40 through 47 removed outlier: 4.807A pdb=" N LEU i 44 " --> pdb=" O SER i 40 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N GLU i 45 " --> pdb=" O ASP i 41 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N ARG i 46 " --> pdb=" O LEU i 42 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N ILE i 47 " --> pdb=" O GLN i 43 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 40 through 47' Processing helix chain 'i' and resid 69 through 80 removed outlier: 4.169A pdb=" N MET i 73 " --> pdb=" O GLU i 69 " (cutoff:3.500A) Proline residue: i 80 - end of helix Processing helix chain 'i' and resid 86 through 91 removed outlier: 4.331A pdb=" N PHE i 90 " --> pdb=" O ARG i 86 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N VAL i 91 " --> pdb=" O PRO i 87 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 86 through 91' Processing helix chain 'i' and resid 100 through 106 Processing helix chain 'i' and resid 107 through 128 removed outlier: 5.080A pdb=" N GLU i 111 " --> pdb=" O THR i 107 " (cutoff:3.500A) removed outlier: 5.199A pdb=" N ASP i 114 " --> pdb=" O ALA i 110 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N SER i 115 " --> pdb=" O GLU i 111 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ASP i 118 " --> pdb=" O ASP i 114 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N CYS i 127 " --> pdb=" O GLU i 123 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N ASP i 128 " --> pdb=" O ALA i 124 " (cutoff:3.500A) Processing helix chain 'i' and resid 145 through 160 Proline residue: i 160 - end of helix Processing helix chain 'i' and resid 180 through 195 removed outlier: 3.699A pdb=" N ASN i 184 " --> pdb=" O VAL i 180 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N LEU i 187 " --> pdb=" O TYR i 183 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLN i 191 " --> pdb=" O LEU i 187 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N GLU i 194 " --> pdb=" O HIS i 190 " (cutoff:3.500A) Processing helix chain 'i' and resid 203 through 214 Processing helix chain 'i' and resid 221 through 242 removed outlier: 3.908A pdb=" N LEU i 225 " --> pdb=" O THR i 221 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N THR i 237 " --> pdb=" O MET i 233 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N CYS i 238 " --> pdb=" O SER i 234 " (cutoff:3.500A) removed outlier: 5.938A pdb=" N CYS i 239 " --> pdb=" O GLY i 235 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N LEU i 240 " --> pdb=" O ILE i 236 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ARG i 241 " --> pdb=" O THR i 237 " (cutoff:3.500A) Processing helix chain 'i' and resid 249 through 258 Processing helix chain 'i' and resid 275 through 282 removed outlier: 4.168A pdb=" N GLN i 280 " --> pdb=" O ARG i 276 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N TYR i 281 " --> pdb=" O GLY i 277 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ARG i 282 " --> pdb=" O SER i 278 " (cutoff:3.500A) Processing helix chain 'i' and resid 285 through 295 Processing helix chain 'i' and resid 304 through 309 removed outlier: 4.558A pdb=" N GLY i 308 " --> pdb=" O ASP i 304 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N ARG i 309 " --> pdb=" O PRO i 305 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 304 through 309' Processing helix chain 'i' and resid 322 through 338 removed outlier: 4.025A pdb=" N SER i 338 " --> pdb=" O GLN i 334 " (cutoff:3.500A) Processing helix chain 'i' and resid 373 through 390 removed outlier: 4.832A pdb=" N MET i 377 " --> pdb=" O ALA i 373 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N PHE i 378 " --> pdb=" O ILE i 374 " (cutoff:3.500A) Processing helix chain 'i' and resid 394 through 402 removed outlier: 4.517A pdb=" N TYR i 398 " --> pdb=" O PHE i 394 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N GLU i 401 " --> pdb=" O TRP i 397 " (cutoff:3.500A) Processing helix chain 'i' and resid 404 through 426 Processing helix chain 'k' and resid 10 through 29 removed outlier: 3.815A pdb=" N ASP k 26 " --> pdb=" O GLU k 22 " (cutoff:3.500A) Processing helix chain 'k' and resid 40 through 47 removed outlier: 4.565A pdb=" N LEU k 44 " --> pdb=" O SER k 40 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N GLU k 45 " --> pdb=" O ASP k 41 " (cutoff:3.500A) removed outlier: 5.269A pdb=" N ARG k 46 " --> pdb=" O LEU k 42 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N ILE k 47 " --> pdb=" O GLN k 43 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 40 through 47' Processing helix chain 'k' and resid 69 through 80 removed outlier: 4.439A pdb=" N MET k 73 " --> pdb=" O GLU k 69 " (cutoff:3.500A) Proline residue: k 80 - end of helix Processing helix chain 'k' and resid 86 through 91 removed outlier: 5.074A pdb=" N VAL k 91 " --> pdb=" O PRO k 87 " (cutoff:3.500A) Processing helix chain 'k' and resid 100 through 106 Processing helix chain 'k' and resid 107 through 128 removed outlier: 4.144A pdb=" N GLU k 111 " --> pdb=" O THR k 107 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N ASP k 114 " --> pdb=" O ALA k 110 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N SER k 115 " --> pdb=" O GLU k 111 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ASP k 118 " --> pdb=" O ASP k 114 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N CYS k 127 " --> pdb=" O GLU k 123 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N ASP k 128 " --> pdb=" O ALA k 124 " (cutoff:3.500A) Processing helix chain 'k' and resid 145 through 160 Proline residue: k 160 - end of helix Processing helix chain 'k' and resid 180 through 195 removed outlier: 3.543A pdb=" N LEU k 187 " --> pdb=" O TYR k 183 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLN k 191 " --> pdb=" O LEU k 187 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N GLU k 194 " --> pdb=" O HIS k 190 " (cutoff:3.500A) Processing helix chain 'k' and resid 203 through 214 Processing helix chain 'k' and resid 221 through 242 removed outlier: 3.718A pdb=" N LEU k 225 " --> pdb=" O THR k 221 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N THR k 237 " --> pdb=" O MET k 233 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N CYS k 238 " --> pdb=" O SER k 234 " (cutoff:3.500A) removed outlier: 6.100A pdb=" N CYS k 239 " --> pdb=" O GLY k 235 " (cutoff:3.500A) removed outlier: 6.867A pdb=" N LEU k 240 " --> pdb=" O ILE k 236 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N ARG k 241 " --> pdb=" O THR k 237 " (cutoff:3.500A) Processing helix chain 'k' and resid 249 through 258 Processing helix chain 'k' and resid 275 through 282 removed outlier: 4.629A pdb=" N GLN k 280 " --> pdb=" O ARG k 276 " (cutoff:3.500A) removed outlier: 5.324A pdb=" N TYR k 281 " --> pdb=" O GLY k 277 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ARG k 282 " --> pdb=" O SER k 278 " (cutoff:3.500A) Processing helix chain 'k' and resid 285 through 295 Processing helix chain 'k' and resid 304 through 309 removed outlier: 4.068A pdb=" N GLY k 308 " --> pdb=" O ASP k 304 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N ARG k 309 " --> pdb=" O PRO k 305 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 304 through 309' Processing helix chain 'k' and resid 322 through 338 removed outlier: 3.676A pdb=" N GLN k 329 " --> pdb=" O GLU k 325 " (cutoff:3.500A) Processing helix chain 'k' and resid 373 through 390 removed outlier: 4.244A pdb=" N MET k 377 " --> pdb=" O ALA k 373 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VAL k 381 " --> pdb=" O MET k 377 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N GLN k 384 " --> pdb=" O ARG k 380 " (cutoff:3.500A) Processing helix chain 'k' and resid 394 through 402 removed outlier: 3.932A pdb=" N TYR k 398 " --> pdb=" O PHE k 394 " (cutoff:3.500A) removed outlier: 5.050A pdb=" N GLU k 401 " --> pdb=" O TRP k 397 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLY k 402 " --> pdb=" O TYR k 398 " (cutoff:3.500A) Processing helix chain 'k' and resid 404 through 426 removed outlier: 4.716A pdb=" N PHE k 408 " --> pdb=" O ASP k 404 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N THR k 409 " --> pdb=" O GLU k 405 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N TYR k 425 " --> pdb=" O GLU k 421 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N GLN k 426 " --> pdb=" O TYR k 422 " (cutoff:3.500A) Processing helix chain 'y' and resid 10 through 29 removed outlier: 3.697A pdb=" N ASP y 26 " --> pdb=" O GLU y 22 " (cutoff:3.500A) Processing helix chain 'y' and resid 40 through 47 removed outlier: 4.846A pdb=" N LEU y 44 " --> pdb=" O SER y 40 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N ARG y 46 " --> pdb=" O LEU y 42 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N ILE y 47 " --> pdb=" O GLN y 43 " (cutoff:3.500A) Processing helix chain 'y' and resid 69 through 80 removed outlier: 4.315A pdb=" N MET y 73 " --> pdb=" O GLU y 69 " (cutoff:3.500A) Proline residue: y 80 - end of helix Processing helix chain 'y' and resid 86 through 91 removed outlier: 4.414A pdb=" N PHE y 90 " --> pdb=" O ARG y 86 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N VAL y 91 " --> pdb=" O PRO y 87 " (cutoff:3.500A) No H-bonds generated for 'chain 'y' and resid 86 through 91' Processing helix chain 'y' and resid 100 through 106 Processing helix chain 'y' and resid 107 through 128 removed outlier: 4.211A pdb=" N GLU y 111 " --> pdb=" O THR y 107 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ILE y 113 " --> pdb=" O GLY y 109 " (cutoff:3.500A) removed outlier: 5.326A pdb=" N ASP y 114 " --> pdb=" O ALA y 110 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N SER y 115 " --> pdb=" O GLU y 111 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N CYS y 127 " --> pdb=" O GLU y 123 " (cutoff:3.500A) removed outlier: 5.100A pdb=" N ASP y 128 " --> pdb=" O ALA y 124 " (cutoff:3.500A) Processing helix chain 'y' and resid 145 through 160 Proline residue: y 160 - end of helix Processing helix chain 'y' and resid 180 through 195 removed outlier: 3.590A pdb=" N THR y 186 " --> pdb=" O PRO y 182 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LEU y 187 " --> pdb=" O TYR y 183 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N GLN y 191 " --> pdb=" O LEU y 187 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N GLU y 194 " --> pdb=" O HIS y 190 " (cutoff:3.500A) Processing helix chain 'y' and resid 203 through 214 Processing helix chain 'y' and resid 221 through 242 removed outlier: 3.595A pdb=" N LEU y 225 " --> pdb=" O THR y 221 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ALA y 231 " --> pdb=" O HIS y 227 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N VAL y 232 " --> pdb=" O LEU y 228 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N THR y 237 " --> pdb=" O MET y 233 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N CYS y 238 " --> pdb=" O SER y 234 " (cutoff:3.500A) removed outlier: 5.144A pdb=" N CYS y 239 " --> pdb=" O GLY y 235 " (cutoff:3.500A) removed outlier: 5.791A pdb=" N LEU y 240 " --> pdb=" O ILE y 236 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ARG y 241 " --> pdb=" O THR y 237 " (cutoff:3.500A) Processing helix chain 'y' and resid 249 through 258 Processing helix chain 'y' and resid 275 through 282 removed outlier: 4.892A pdb=" N GLN y 280 " --> pdb=" O ARG y 276 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N TYR y 281 " --> pdb=" O GLY y 277 " (cutoff:3.500A) Processing helix chain 'y' and resid 285 through 295 removed outlier: 3.507A pdb=" N ASP y 295 " --> pdb=" O GLN y 291 " (cutoff:3.500A) Processing helix chain 'y' and resid 304 through 309 removed outlier: 3.903A pdb=" N GLY y 308 " --> pdb=" O ASP y 304 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ARG y 309 " --> pdb=" O PRO y 305 " (cutoff:3.500A) No H-bonds generated for 'chain 'y' and resid 304 through 309' Processing helix chain 'y' and resid 322 through 338 removed outlier: 4.084A pdb=" N SER y 338 " --> pdb=" O GLN y 334 " (cutoff:3.500A) Processing helix chain 'y' and resid 373 through 390 removed outlier: 3.982A pdb=" N MET y 377 " --> pdb=" O ALA y 373 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N VAL y 381 " --> pdb=" O MET y 377 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N GLN y 384 " --> pdb=" O ARG y 380 " (cutoff:3.500A) Processing helix chain 'y' and resid 394 through 402 removed outlier: 4.858A pdb=" N TYR y 398 " --> pdb=" O PHE y 394 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N GLU y 401 " --> pdb=" O TRP y 397 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLY y 402 " --> pdb=" O TYR y 398 " (cutoff:3.500A) Processing helix chain 'y' and resid 404 through 426 removed outlier: 4.298A pdb=" N PHE y 408 " --> pdb=" O ASP y 404 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N VAL y 419 " --> pdb=" O MET y 415 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N GLU y 421 " --> pdb=" O ASP y 417 " (cutoff:3.500A) Processing helix chain '7' and resid 10 through 29 removed outlier: 3.854A pdb=" N LEU 7 26 " --> pdb=" O GLU 7 22 " (cutoff:3.500A) Processing helix chain '7' and resid 71 through 81 removed outlier: 4.041A pdb=" N VAL 7 75 " --> pdb=" O GLU 7 71 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N GLU 7 77 " --> pdb=" O THR 7 73 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N VAL 7 78 " --> pdb=" O VAL 7 74 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ARG 7 79 " --> pdb=" O VAL 7 75 " (cutoff:3.500A) Processing helix chain '7' and resid 102 through 108 Processing helix chain '7' and resid 112 through 130 removed outlier: 4.559A pdb=" N ASP 7 116 " --> pdb=" O LYS 7 112 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N LEU 7 117 " --> pdb=" O GLU 7 113 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N LYS 7 124 " --> pdb=" O ASP 7 120 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N THR 7 130 " --> pdb=" O ALA 7 126 " (cutoff:3.500A) Processing helix chain '7' and resid 143 through 161 removed outlier: 3.989A pdb=" N SER 7 147 " --> pdb=" O GLY 7 143 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N GLY 7 150 " --> pdb=" O GLY 7 146 " (cutoff:3.500A) Processing helix chain '7' and resid 182 through 197 removed outlier: 4.686A pdb=" N HIS 7 192 " --> pdb=" O VAL 7 188 " (cutoff:3.500A) removed outlier: 4.972A pdb=" N SER 7 193 " --> pdb=" O LEU 7 189 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLU 7 196 " --> pdb=" O HIS 7 192 " (cutoff:3.500A) Processing helix chain '7' and resid 205 through 216 removed outlier: 3.969A pdb=" N ILE 7 209 " --> pdb=" O ASP 7 205 " (cutoff:3.500A) Processing helix chain '7' and resid 223 through 244 removed outlier: 3.876A pdb=" N LEU 7 227 " --> pdb=" O THR 7 223 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ASN 7 228 " --> pdb=" O TYR 7 224 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N VAL 7 234 " --> pdb=" O LEU 7 230 " (cutoff:3.500A) removed outlier: 4.637A pdb=" N SER 7 241 " --> pdb=" O SER 7 237 " (cutoff:3.500A) removed outlier: 5.159A pdb=" N LEU 7 242 " --> pdb=" O LEU 7 238 " (cutoff:3.500A) Processing helix chain '7' and resid 251 through 260 Processing helix chain '7' and resid 277 through 285 removed outlier: 4.141A pdb=" N TYR 7 282 " --> pdb=" O ALA 7 278 " (cutoff:3.500A) removed outlier: 4.637A pdb=" N HIS 7 283 " --> pdb=" O GLU 7 279 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N GLN 7 285 " --> pdb=" O ALA 7 281 " (cutoff:3.500A) Processing helix chain '7' and resid 287 through 297 Processing helix chain '7' and resid 306 through 311 removed outlier: 4.204A pdb=" N GLY 7 310 " --> pdb=" O ASP 7 306 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N LYS 7 311 " --> pdb=" O PRO 7 307 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 306 through 311' Processing helix chain '7' and resid 324 through 339 removed outlier: 3.983A pdb=" N VAL 7 328 " --> pdb=" O VAL 7 324 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ASN 7 329 " --> pdb=" O PRO 7 325 " (cutoff:3.500A) removed outlier: 5.124A pdb=" N ARG 7 339 " --> pdb=" O ILE 7 335 " (cutoff:3.500A) Processing helix chain '7' and resid 382 through 400 removed outlier: 4.903A pdb=" N GLU 7 386 " --> pdb=" O THR 7 382 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N ILE 7 387 " --> pdb=" O ALA 7 383 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N MET 7 398 " --> pdb=" O LYS 7 394 " (cutoff:3.500A) Processing helix chain '7' and resid 404 through 412 removed outlier: 4.085A pdb=" N TYR 7 408 " --> pdb=" O PHE 7 404 " (cutoff:3.500A) Processing helix chain '7' and resid 414 through 437 removed outlier: 4.278A pdb=" N PHE 7 418 " --> pdb=" O GLU 7 414 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ALA 7 437 " --> pdb=" O GLU 7 433 " (cutoff:3.500A) Processing helix chain '7' and resid 47 through 52 removed outlier: 4.463A pdb=" N ASN 7 50 " --> pdb=" O ASP 7 47 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N THR 7 51 " --> pdb=" O ALA 7 48 " (cutoff:3.500A) Processing helix chain '7' and resid 88 through 93 removed outlier: 4.438A pdb=" N LEU 7 92 " --> pdb=" O PRO 7 89 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N ILE 7 93 " --> pdb=" O GLU 7 90 " (cutoff:3.500A) Processing helix chain '9' and resid 10 through 29 removed outlier: 3.624A pdb=" N ALA 9 19 " --> pdb=" O GLN 9 15 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N GLU 9 22 " --> pdb=" O ASN 9 18 " (cutoff:3.500A) Processing helix chain '9' and resid 71 through 81 removed outlier: 4.327A pdb=" N VAL 9 75 " --> pdb=" O GLU 9 71 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N GLU 9 77 " --> pdb=" O THR 9 73 " (cutoff:3.500A) Processing helix chain '9' and resid 102 through 108 Processing helix chain '9' and resid 112 through 130 removed outlier: 5.276A pdb=" N ASP 9 116 " --> pdb=" O LYS 9 112 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N LEU 9 117 " --> pdb=" O GLU 9 113 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ARG 9 121 " --> pdb=" O LEU 9 117 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LYS 9 124 " --> pdb=" O ASP 9 120 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N THR 9 130 " --> pdb=" O ALA 9 126 " (cutoff:3.500A) Processing helix chain '9' and resid 143 through 161 removed outlier: 3.921A pdb=" N LEU 9 149 " --> pdb=" O THR 9 145 " (cutoff:3.500A) Processing helix chain '9' and resid 182 through 197 removed outlier: 4.309A pdb=" N HIS 9 192 " --> pdb=" O VAL 9 188 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N SER 9 193 " --> pdb=" O LEU 9 189 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N GLU 9 196 " --> pdb=" O HIS 9 192 " (cutoff:3.500A) Processing helix chain '9' and resid 205 through 216 removed outlier: 3.538A pdb=" N ILE 9 209 " --> pdb=" O ASP 9 205 " (cutoff:3.500A) Processing helix chain '9' and resid 223 through 244 removed outlier: 3.910A pdb=" N LEU 9 227 " --> pdb=" O THR 9 223 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N VAL 9 234 " --> pdb=" O LEU 9 230 " (cutoff:3.500A) removed outlier: 4.888A pdb=" N SER 9 241 " --> pdb=" O SER 9 237 " (cutoff:3.500A) removed outlier: 5.322A pdb=" N LEU 9 242 " --> pdb=" O LEU 9 238 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ARG 9 243 " --> pdb=" O THR 9 239 " (cutoff:3.500A) Processing helix chain '9' and resid 251 through 260 removed outlier: 3.561A pdb=" N VAL 9 260 " --> pdb=" O GLN 9 256 " (cutoff:3.500A) Processing helix chain '9' and resid 277 through 285 removed outlier: 4.110A pdb=" N ALA 9 281 " --> pdb=" O SER 9 277 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N TYR 9 282 " --> pdb=" O ALA 9 278 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N HIS 9 283 " --> pdb=" O GLU 9 279 " (cutoff:3.500A) removed outlier: 5.088A pdb=" N GLN 9 285 " --> pdb=" O ALA 9 281 " (cutoff:3.500A) Processing helix chain '9' and resid 287 through 297 removed outlier: 4.355A pdb=" N ASN 9 293 " --> pdb=" O ALA 9 289 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N PHE 9 296 " --> pdb=" O THR 9 292 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLU 9 297 " --> pdb=" O ASN 9 293 " (cutoff:3.500A) Processing helix chain '9' and resid 306 through 311 removed outlier: 4.265A pdb=" N GLY 9 310 " --> pdb=" O ASP 9 306 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N LYS 9 311 " --> pdb=" O PRO 9 307 " (cutoff:3.500A) No H-bonds generated for 'chain '9' and resid 306 through 311' Processing helix chain '9' and resid 324 through 339 removed outlier: 3.924A pdb=" N VAL 9 328 " --> pdb=" O VAL 9 324 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ASN 9 329 " --> pdb=" O PRO 9 325 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N ARG 9 339 " --> pdb=" O ILE 9 335 " (cutoff:3.500A) Processing helix chain '9' and resid 382 through 400 removed outlier: 5.245A pdb=" N GLU 9 386 " --> pdb=" O THR 9 382 " (cutoff:3.500A) removed outlier: 5.085A pdb=" N ILE 9 387 " --> pdb=" O ALA 9 383 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N MET 9 398 " --> pdb=" O LYS 9 394 " (cutoff:3.500A) Processing helix chain '9' and resid 404 through 412 removed outlier: 4.237A pdb=" N TYR 9 408 " --> pdb=" O PHE 9 404 " (cutoff:3.500A) Processing helix chain '9' and resid 414 through 437 removed outlier: 6.517A pdb=" N PHE 9 418 " --> pdb=" O GLU 9 414 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ALA 9 437 " --> pdb=" O GLU 9 433 " (cutoff:3.500A) Processing helix chain '9' and resid 47 through 52 removed outlier: 3.835A pdb=" N ASN 9 50 " --> pdb=" O ASP 9 47 " (cutoff:3.500A) removed outlier: 4.856A pdb=" N THR 9 51 " --> pdb=" O ALA 9 48 " (cutoff:3.500A) Processing helix chain '9' and resid 88 through 93 removed outlier: 5.674A pdb=" N LEU 9 92 " --> pdb=" O PRO 9 89 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N ILE 9 93 " --> pdb=" O GLU 9 90 " (cutoff:3.500A) Processing helix chain 'X' and resid 10 through 29 removed outlier: 3.582A pdb=" N LEU X 26 " --> pdb=" O GLU X 22 " (cutoff:3.500A) Processing helix chain 'X' and resid 71 through 81 removed outlier: 4.410A pdb=" N VAL X 75 " --> pdb=" O GLU X 71 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLU X 77 " --> pdb=" O THR X 73 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N VAL X 78 " --> pdb=" O VAL X 74 " (cutoff:3.500A) Processing helix chain 'X' and resid 102 through 108 Processing helix chain 'X' and resid 112 through 130 removed outlier: 5.032A pdb=" N ASP X 116 " --> pdb=" O LYS X 112 " (cutoff:3.500A) removed outlier: 5.520A pdb=" N LEU X 117 " --> pdb=" O GLU X 113 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N THR X 130 " --> pdb=" O ALA X 126 " (cutoff:3.500A) Processing helix chain 'X' and resid 143 through 161 removed outlier: 4.063A pdb=" N SER X 147 " --> pdb=" O GLY X 143 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLY X 150 " --> pdb=" O GLY X 146 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ASP X 160 " --> pdb=" O ARG X 156 " (cutoff:3.500A) Processing helix chain 'X' and resid 182 through 197 removed outlier: 3.888A pdb=" N HIS X 192 " --> pdb=" O VAL X 188 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N SER X 193 " --> pdb=" O LEU X 189 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N LEU X 195 " --> pdb=" O THR X 191 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N GLU X 196 " --> pdb=" O HIS X 192 " (cutoff:3.500A) Processing helix chain 'X' and resid 205 through 216 removed outlier: 3.944A pdb=" N ILE X 209 " --> pdb=" O ASP X 205 " (cutoff:3.500A) Processing helix chain 'X' and resid 223 through 244 removed outlier: 3.664A pdb=" N LEU X 227 " --> pdb=" O THR X 223 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VAL X 234 " --> pdb=" O LEU X 230 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N SER X 241 " --> pdb=" O SER X 237 " (cutoff:3.500A) removed outlier: 5.414A pdb=" N LEU X 242 " --> pdb=" O LEU X 238 " (cutoff:3.500A) Processing helix chain 'X' and resid 251 through 260 removed outlier: 3.604A pdb=" N VAL X 260 " --> pdb=" O GLN X 256 " (cutoff:3.500A) Processing helix chain 'X' and resid 277 through 285 removed outlier: 3.599A pdb=" N ALA X 281 " --> pdb=" O SER X 277 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N TYR X 282 " --> pdb=" O ALA X 278 " (cutoff:3.500A) removed outlier: 5.232A pdb=" N GLN X 285 " --> pdb=" O ALA X 281 " (cutoff:3.500A) Processing helix chain 'X' and resid 287 through 297 removed outlier: 3.575A pdb=" N ASN X 293 " --> pdb=" O ALA X 289 " (cutoff:3.500A) Processing helix chain 'X' and resid 306 through 311 removed outlier: 4.127A pdb=" N GLY X 310 " --> pdb=" O ASP X 306 " (cutoff:3.500A) removed outlier: 5.016A pdb=" N LYS X 311 " --> pdb=" O PRO X 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 306 through 311' Processing helix chain 'X' and resid 324 through 339 removed outlier: 3.703A pdb=" N VAL X 328 " --> pdb=" O VAL X 324 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ASN X 329 " --> pdb=" O PRO X 325 " (cutoff:3.500A) removed outlier: 5.414A pdb=" N ARG X 339 " --> pdb=" O ILE X 335 " (cutoff:3.500A) Processing helix chain 'X' and resid 382 through 400 removed outlier: 5.568A pdb=" N GLU X 386 " --> pdb=" O THR X 382 " (cutoff:3.500A) removed outlier: 5.032A pdb=" N ILE X 387 " --> pdb=" O ALA X 383 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N PHE X 388 " --> pdb=" O ILE X 384 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N HIS X 393 " --> pdb=" O SER X 389 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N MET X 398 " --> pdb=" O LYS X 394 " (cutoff:3.500A) Processing helix chain 'X' and resid 404 through 412 removed outlier: 3.773A pdb=" N TYR X 408 " --> pdb=" O PHE X 404 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N GLU X 411 " --> pdb=" O TRP X 407 " (cutoff:3.500A) Processing helix chain 'X' and resid 414 through 437 removed outlier: 4.298A pdb=" N PHE X 418 " --> pdb=" O GLU X 414 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N SER X 419 " --> pdb=" O GLU X 415 " (cutoff:3.500A) Processing helix chain 'X' and resid 47 through 52 removed outlier: 4.364A pdb=" N ASN X 50 " --> pdb=" O ASP X 47 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N THR X 51 " --> pdb=" O ALA X 48 " (cutoff:3.500A) Processing helix chain 'X' and resid 88 through 93 removed outlier: 3.511A pdb=" N LEU X 92 " --> pdb=" O PRO X 89 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N ILE X 93 " --> pdb=" O GLU X 90 " (cutoff:3.500A) Processing helix chain 'Z' and resid 10 through 29 removed outlier: 3.630A pdb=" N ALA Z 19 " --> pdb=" O GLN Z 15 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N GLU Z 22 " --> pdb=" O ASN Z 18 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LEU Z 26 " --> pdb=" O GLU Z 22 " (cutoff:3.500A) Processing helix chain 'Z' and resid 71 through 81 removed outlier: 4.771A pdb=" N VAL Z 75 " --> pdb=" O GLU Z 71 " (cutoff:3.500A) Processing helix chain 'Z' and resid 102 through 108 Processing helix chain 'Z' and resid 112 through 130 removed outlier: 4.112A pdb=" N ASP Z 116 " --> pdb=" O LYS Z 112 " (cutoff:3.500A) removed outlier: 5.271A pdb=" N LEU Z 117 " --> pdb=" O GLU Z 113 " (cutoff:3.500A) removed outlier: 4.698A pdb=" N THR Z 130 " --> pdb=" O ALA Z 126 " (cutoff:3.500A) Processing helix chain 'Z' and resid 143 through 161 removed outlier: 3.872A pdb=" N GLY Z 150 " --> pdb=" O GLY Z 146 " (cutoff:3.500A) Processing helix chain 'Z' and resid 182 through 197 removed outlier: 3.938A pdb=" N HIS Z 192 " --> pdb=" O VAL Z 188 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N SER Z 193 " --> pdb=" O LEU Z 189 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N GLU Z 196 " --> pdb=" O HIS Z 192 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N HIS Z 197 " --> pdb=" O SER Z 193 " (cutoff:3.500A) Processing helix chain 'Z' and resid 205 through 216 Processing helix chain 'Z' and resid 223 through 244 removed outlier: 3.552A pdb=" N ARG Z 229 " --> pdb=" O THR Z 225 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LEU Z 230 " --> pdb=" O ASN Z 226 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N SER Z 241 " --> pdb=" O SER Z 237 " (cutoff:3.500A) removed outlier: 5.310A pdb=" N LEU Z 242 " --> pdb=" O LEU Z 238 " (cutoff:3.500A) Processing helix chain 'Z' and resid 251 through 260 removed outlier: 3.688A pdb=" N VAL Z 260 " --> pdb=" O GLN Z 256 " (cutoff:3.500A) Processing helix chain 'Z' and resid 277 through 285 removed outlier: 4.048A pdb=" N TYR Z 282 " --> pdb=" O ALA Z 278 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N HIS Z 283 " --> pdb=" O GLU Z 279 " (cutoff:3.500A) removed outlier: 5.844A pdb=" N GLN Z 285 " --> pdb=" O ALA Z 281 " (cutoff:3.500A) Processing helix chain 'Z' and resid 287 through 297 removed outlier: 4.377A pdb=" N ASN Z 293 " --> pdb=" O ALA Z 289 " (cutoff:3.500A) Processing helix chain 'Z' and resid 306 through 311 removed outlier: 4.090A pdb=" N GLY Z 310 " --> pdb=" O ASP Z 306 " (cutoff:3.500A) removed outlier: 5.111A pdb=" N LYS Z 311 " --> pdb=" O PRO Z 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 306 through 311' Processing helix chain 'Z' and resid 324 through 339 removed outlier: 4.103A pdb=" N VAL Z 328 " --> pdb=" O VAL Z 324 " (cutoff:3.500A) removed outlier: 4.925A pdb=" N ASN Z 329 " --> pdb=" O PRO Z 325 " (cutoff:3.500A) removed outlier: 5.576A pdb=" N ARG Z 339 " --> pdb=" O ILE Z 335 " (cutoff:3.500A) Processing helix chain 'Z' and resid 382 through 400 removed outlier: 5.139A pdb=" N GLU Z 386 " --> pdb=" O THR Z 382 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N ILE Z 387 " --> pdb=" O ALA Z 383 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N PHE Z 388 " --> pdb=" O ILE Z 384 " (cutoff:3.500A) Processing helix chain 'Z' and resid 404 through 412 removed outlier: 3.908A pdb=" N TYR Z 408 " --> pdb=" O PHE Z 404 " (cutoff:3.500A) Processing helix chain 'Z' and resid 414 through 437 removed outlier: 4.920A pdb=" N PHE Z 418 " --> pdb=" O GLU Z 414 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N SER Z 419 " --> pdb=" O GLU Z 415 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N ALA Z 437 " --> pdb=" O GLU Z 433 " (cutoff:3.500A) Processing helix chain 'Z' and resid 47 through 52 removed outlier: 3.871A pdb=" N THR Z 51 " --> pdb=" O ALA Z 48 " (cutoff:3.500A) Processing helix chain 'Z' and resid 88 through 93 removed outlier: 4.042A pdb=" N LEU Z 92 " --> pdb=" O PRO Z 89 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N ILE Z 93 " --> pdb=" O GLU Z 90 " (cutoff:3.500A) Processing helix chain 'j' and resid 10 through 29 removed outlier: 3.838A pdb=" N ALA j 19 " --> pdb=" O GLN j 15 " (cutoff:3.500A) Processing helix chain 'j' and resid 71 through 81 removed outlier: 4.708A pdb=" N VAL j 75 " --> pdb=" O GLU j 71 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N GLU j 77 " --> pdb=" O THR j 73 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N VAL j 78 " --> pdb=" O VAL j 74 " (cutoff:3.500A) Processing helix chain 'j' and resid 102 through 108 Processing helix chain 'j' and resid 112 through 130 removed outlier: 4.703A pdb=" N ASP j 116 " --> pdb=" O LYS j 112 " (cutoff:3.500A) removed outlier: 5.404A pdb=" N LEU j 117 " --> pdb=" O GLU j 113 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ASN j 128 " --> pdb=" O LYS j 124 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N THR j 130 " --> pdb=" O ALA j 126 " (cutoff:3.500A) Processing helix chain 'j' and resid 143 through 161 removed outlier: 4.612A pdb=" N SER j 147 " --> pdb=" O GLY j 143 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LEU j 149 " --> pdb=" O THR j 145 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N GLY j 150 " --> pdb=" O GLY j 146 " (cutoff:3.500A) Processing helix chain 'j' and resid 182 through 197 removed outlier: 4.077A pdb=" N SER j 193 " --> pdb=" O LEU j 189 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU j 195 " --> pdb=" O THR j 191 " (cutoff:3.500A) removed outlier: 5.439A pdb=" N GLU j 196 " --> pdb=" O HIS j 192 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N HIS j 197 " --> pdb=" O SER j 193 " (cutoff:3.500A) Processing helix chain 'j' and resid 205 through 216 Processing helix chain 'j' and resid 223 through 244 removed outlier: 3.863A pdb=" N LEU j 227 " --> pdb=" O THR j 223 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ALA j 232 " --> pdb=" O ASN j 228 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN j 233 " --> pdb=" O ARG j 229 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N VAL j 234 " --> pdb=" O LEU j 230 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N SER j 241 " --> pdb=" O SER j 237 " (cutoff:3.500A) removed outlier: 5.842A pdb=" N LEU j 242 " --> pdb=" O LEU j 238 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ARG j 243 " --> pdb=" O THR j 239 " (cutoff:3.500A) Processing helix chain 'j' and resid 251 through 260 removed outlier: 3.965A pdb=" N LEU j 259 " --> pdb=" O PHE j 255 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N VAL j 260 " --> pdb=" O GLN j 256 " (cutoff:3.500A) Processing helix chain 'j' and resid 277 through 285 removed outlier: 4.770A pdb=" N TYR j 282 " --> pdb=" O ALA j 278 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N HIS j 283 " --> pdb=" O GLU j 279 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N GLN j 285 " --> pdb=" O ALA j 281 " (cutoff:3.500A) Processing helix chain 'j' and resid 287 through 297 removed outlier: 4.241A pdb=" N ILE j 291 " --> pdb=" O SER j 287 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N ASN j 293 " --> pdb=" O ALA j 289 " (cutoff:3.500A) Processing helix chain 'j' and resid 306 through 311 removed outlier: 4.095A pdb=" N GLY j 310 " --> pdb=" O ASP j 306 " (cutoff:3.500A) removed outlier: 5.699A pdb=" N LYS j 311 " --> pdb=" O PRO j 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 306 through 311' Processing helix chain 'j' and resid 324 through 339 removed outlier: 3.783A pdb=" N VAL j 328 " --> pdb=" O VAL j 324 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ASN j 329 " --> pdb=" O PRO j 325 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N ARG j 339 " --> pdb=" O ILE j 335 " (cutoff:3.500A) Processing helix chain 'j' and resid 382 through 400 removed outlier: 5.248A pdb=" N GLU j 386 " --> pdb=" O THR j 382 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N ILE j 387 " --> pdb=" O ALA j 383 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N PHE j 388 " --> pdb=" O ILE j 384 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N HIS j 393 " --> pdb=" O SER j 389 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N MET j 398 " --> pdb=" O LYS j 394 " (cutoff:3.500A) Processing helix chain 'j' and resid 404 through 412 removed outlier: 4.336A pdb=" N TYR j 408 " --> pdb=" O PHE j 404 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLY j 412 " --> pdb=" O TYR j 408 " (cutoff:3.500A) Processing helix chain 'j' and resid 414 through 437 removed outlier: 3.889A pdb=" N PHE j 418 " --> pdb=" O GLU j 414 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ASP j 424 " --> pdb=" O GLU j 420 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N ALA j 437 " --> pdb=" O GLU j 433 " (cutoff:3.500A) Processing helix chain 'j' and resid 47 through 52 removed outlier: 4.531A pdb=" N ASN j 50 " --> pdb=" O ASP j 47 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N THR j 51 " --> pdb=" O ALA j 48 " (cutoff:3.500A) Processing helix chain 'j' and resid 88 through 93 removed outlier: 4.388A pdb=" N LEU j 92 " --> pdb=" O PRO j 89 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N ILE j 93 " --> pdb=" O GLU j 90 " (cutoff:3.500A) Processing helix chain 't' and resid 10 through 29 removed outlier: 3.642A pdb=" N ASN t 18 " --> pdb=" O ILE t 14 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N LEU t 26 " --> pdb=" O GLU t 22 " (cutoff:3.500A) Processing helix chain 't' and resid 71 through 81 removed outlier: 4.397A pdb=" N VAL t 75 " --> pdb=" O GLU t 71 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N GLU t 77 " --> pdb=" O THR t 73 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N VAL t 78 " --> pdb=" O VAL t 74 " (cutoff:3.500A) Processing helix chain 't' and resid 102 through 108 Processing helix chain 't' and resid 112 through 130 removed outlier: 5.380A pdb=" N ASP t 116 " --> pdb=" O LYS t 112 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N LEU t 117 " --> pdb=" O GLU t 113 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THR t 130 " --> pdb=" O ALA t 126 " (cutoff:3.500A) Processing helix chain 't' and resid 143 through 161 removed outlier: 3.593A pdb=" N SER t 147 " --> pdb=" O GLY t 143 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N LEU t 149 " --> pdb=" O THR t 145 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ARG t 156 " --> pdb=" O LEU t 152 " (cutoff:3.500A) Processing helix chain 't' and resid 182 through 197 removed outlier: 3.538A pdb=" N HIS t 192 " --> pdb=" O VAL t 188 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N SER t 193 " --> pdb=" O LEU t 189 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N GLU t 196 " --> pdb=" O HIS t 192 " (cutoff:3.500A) Processing helix chain 't' and resid 205 through 216 removed outlier: 3.633A pdb=" N ILE t 209 " --> pdb=" O ASP t 205 " (cutoff:3.500A) Processing helix chain 't' and resid 223 through 244 removed outlier: 3.598A pdb=" N LEU t 227 " --> pdb=" O THR t 223 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N GLN t 233 " --> pdb=" O ARG t 229 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N VAL t 234 " --> pdb=" O LEU t 230 " (cutoff:3.500A) removed outlier: 4.876A pdb=" N SER t 241 " --> pdb=" O SER t 237 " (cutoff:3.500A) removed outlier: 6.410A pdb=" N LEU t 242 " --> pdb=" O LEU t 238 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N ARG t 243 " --> pdb=" O THR t 239 " (cutoff:3.500A) Processing helix chain 't' and resid 251 through 260 removed outlier: 3.629A pdb=" N PHE t 255 " --> pdb=" O ASP t 251 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLN t 256 " --> pdb=" O ILE t 252 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N VAL t 260 " --> pdb=" O GLN t 256 " (cutoff:3.500A) Processing helix chain 't' and resid 277 through 285 removed outlier: 4.293A pdb=" N TYR t 282 " --> pdb=" O ALA t 278 " (cutoff:3.500A) removed outlier: 5.167A pdb=" N HIS t 283 " --> pdb=" O GLU t 279 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N GLN t 285 " --> pdb=" O ALA t 281 " (cutoff:3.500A) Processing helix chain 't' and resid 287 through 297 removed outlier: 3.647A pdb=" N GLU t 297 " --> pdb=" O ASN t 293 " (cutoff:3.500A) Processing helix chain 't' and resid 306 through 311 removed outlier: 4.499A pdb=" N GLY t 310 " --> pdb=" O ASP t 306 " (cutoff:3.500A) removed outlier: 4.700A pdb=" N LYS t 311 " --> pdb=" O PRO t 307 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 306 through 311' Processing helix chain 't' and resid 324 through 339 removed outlier: 3.950A pdb=" N VAL t 328 " --> pdb=" O VAL t 324 " (cutoff:3.500A) removed outlier: 5.555A pdb=" N ARG t 339 " --> pdb=" O ILE t 335 " (cutoff:3.500A) Processing helix chain 't' and resid 382 through 400 removed outlier: 5.301A pdb=" N GLU t 386 " --> pdb=" O THR t 382 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N ILE t 387 " --> pdb=" O ALA t 383 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N PHE t 388 " --> pdb=" O ILE t 384 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N MET t 398 " --> pdb=" O LYS t 394 " (cutoff:3.500A) Processing helix chain 't' and resid 404 through 412 removed outlier: 4.151A pdb=" N TYR t 408 " --> pdb=" O PHE t 404 " (cutoff:3.500A) Processing helix chain 't' and resid 414 through 437 removed outlier: 3.557A pdb=" N PHE t 418 " --> pdb=" O GLU t 414 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ALA t 437 " --> pdb=" O GLU t 433 " (cutoff:3.500A) Processing helix chain 't' and resid 47 through 52 removed outlier: 3.928A pdb=" N THR t 51 " --> pdb=" O ALA t 48 " (cutoff:3.500A) Processing helix chain 't' and resid 88 through 93 removed outlier: 4.457A pdb=" N LEU t 92 " --> pdb=" O PRO t 89 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N ILE t 93 " --> pdb=" O GLU t 90 " (cutoff:3.500A) Processing helix chain 'z' and resid 10 through 29 removed outlier: 3.510A pdb=" N GLU z 22 " --> pdb=" O ASN z 18 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N LEU z 26 " --> pdb=" O GLU z 22 " (cutoff:3.500A) Processing helix chain 'z' and resid 71 through 81 removed outlier: 4.585A pdb=" N VAL z 75 " --> pdb=" O GLU z 71 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N VAL z 78 " --> pdb=" O VAL z 74 " (cutoff:3.500A) Processing helix chain 'z' and resid 102 through 108 Processing helix chain 'z' and resid 112 through 130 removed outlier: 4.009A pdb=" N ASP z 116 " --> pdb=" O LYS z 112 " (cutoff:3.500A) removed outlier: 4.697A pdb=" N LEU z 117 " --> pdb=" O GLU z 113 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LYS z 124 " --> pdb=" O ASP z 120 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N THR z 130 " --> pdb=" O ALA z 126 " (cutoff:3.500A) Processing helix chain 'z' and resid 143 through 161 removed outlier: 4.243A pdb=" N SER z 147 " --> pdb=" O GLY z 143 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLY z 150 " --> pdb=" O GLY z 146 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N GLU z 155 " --> pdb=" O SER z 151 " (cutoff:3.500A) Processing helix chain 'z' and resid 182 through 197 removed outlier: 3.923A pdb=" N VAL z 188 " --> pdb=" O PRO z 184 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N SER z 193 " --> pdb=" O LEU z 189 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N GLU z 196 " --> pdb=" O HIS z 192 " (cutoff:3.500A) Processing helix chain 'z' and resid 205 through 216 Processing helix chain 'z' and resid 223 through 244 removed outlier: 3.948A pdb=" N LEU z 227 " --> pdb=" O THR z 223 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N SER z 241 " --> pdb=" O SER z 237 " (cutoff:3.500A) removed outlier: 5.180A pdb=" N LEU z 242 " --> pdb=" O LEU z 238 " (cutoff:3.500A) Processing helix chain 'z' and resid 251 through 260 removed outlier: 3.929A pdb=" N VAL z 260 " --> pdb=" O GLN z 256 " (cutoff:3.500A) Processing helix chain 'z' and resid 277 through 285 removed outlier: 4.000A pdb=" N HIS z 283 " --> pdb=" O GLU z 279 " (cutoff:3.500A) removed outlier: 5.841A pdb=" N GLN z 285 " --> pdb=" O ALA z 281 " (cutoff:3.500A) Processing helix chain 'z' and resid 287 through 297 removed outlier: 4.692A pdb=" N ASN z 293 " --> pdb=" O ALA z 289 " (cutoff:3.500A) Processing helix chain 'z' and resid 306 through 311 removed outlier: 3.988A pdb=" N GLY z 310 " --> pdb=" O ASP z 306 " (cutoff:3.500A) removed outlier: 5.025A pdb=" N LYS z 311 " --> pdb=" O PRO z 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'z' and resid 306 through 311' Processing helix chain 'z' and resid 324 through 339 removed outlier: 4.082A pdb=" N VAL z 328 " --> pdb=" O VAL z 324 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N ASN z 329 " --> pdb=" O PRO z 325 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N LYS z 338 " --> pdb=" O THR z 334 " (cutoff:3.500A) removed outlier: 5.672A pdb=" N ARG z 339 " --> pdb=" O ILE z 335 " (cutoff:3.500A) Processing helix chain 'z' and resid 382 through 400 removed outlier: 5.469A pdb=" N GLU z 386 " --> pdb=" O THR z 382 " (cutoff:3.500A) removed outlier: 4.963A pdb=" N ILE z 387 " --> pdb=" O ALA z 383 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N PHE z 388 " --> pdb=" O ILE z 384 " (cutoff:3.500A) Processing helix chain 'z' and resid 404 through 412 removed outlier: 4.303A pdb=" N TYR z 408 " --> pdb=" O PHE z 404 " (cutoff:3.500A) Processing helix chain 'z' and resid 414 through 437 removed outlier: 5.157A pdb=" N PHE z 418 " --> pdb=" O GLU z 414 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N SER z 419 " --> pdb=" O GLU z 415 " (cutoff:3.500A) Processing helix chain 'z' and resid 47 through 52 removed outlier: 3.912A pdb=" N THR z 51 " --> pdb=" O ALA z 48 " (cutoff:3.500A) Processing helix chain 'z' and resid 88 through 93 removed outlier: 4.620A pdb=" N LEU z 92 " --> pdb=" O PRO z 89 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ILE z 93 " --> pdb=" O GLU z 90 " (cutoff:3.500A) Processing helix chain 'A' and resid 31 through 260 removed outlier: 3.609A pdb=" N ASP A 248 " --> pdb=" O MET A 244 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ALA A 249 " --> pdb=" O ARG A 245 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N MET A 260 " --> pdb=" O GLU A 256 " (cutoff:3.500A) Processing helix chain 'A' and resid 515 through 660 Processing helix chain 'A' and resid 673 through 730 removed outlier: 4.725A pdb=" N ILE A 677 " --> pdb=" O ALA A 673 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N LYS A 678 " --> pdb=" O TYR A 674 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N GLN A 687 " --> pdb=" O ARG A 683 " (cutoff:3.500A) removed outlier: 4.655A pdb=" N GLY A 729 " --> pdb=" O TYR A 725 " (cutoff:3.500A) removed outlier: 5.181A pdb=" N SER A 730 " --> pdb=" O LYS A 726 " (cutoff:3.500A) Processing helix chain 'B' and resid 31 through 262 removed outlier: 3.771A pdb=" N ALA B 35 " --> pdb=" O LEU B 31 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LEU B 194 " --> pdb=" O LEU B 190 " (cutoff:3.500A) Processing helix chain 'B' and resid 523 through 670 removed outlier: 3.604A pdb=" N GLN B 527 " --> pdb=" O ILE B 523 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N ASP B 670 " --> pdb=" O GLN B 666 " (cutoff:3.500A) Processing helix chain 'B' and resid 677 through 727 removed outlier: 3.820A pdb=" N GLU B 681 " --> pdb=" O ASP B 677 " (cutoff:3.500A) Processing helix chain 'D' and resid 10 through 29 removed outlier: 3.940A pdb=" N GLU D 22 " --> pdb=" O ASN D 18 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N LEU D 23 " --> pdb=" O ALA D 19 " (cutoff:3.500A) Processing helix chain 'D' and resid 45 through 51 removed outlier: 4.813A pdb=" N ASN D 50 " --> pdb=" O ASP D 46 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N THR D 51 " --> pdb=" O ASP D 47 " (cutoff:3.500A) Processing helix chain 'D' and resid 72 through 81 Processing helix chain 'D' and resid 102 through 108 Processing helix chain 'D' and resid 112 through 130 removed outlier: 5.485A pdb=" N ASP D 116 " --> pdb=" O LYS D 112 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEU D 117 " --> pdb=" O GLU D 113 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ASP D 120 " --> pdb=" O ASP D 116 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N ASN D 128 " --> pdb=" O LYS D 124 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N CYS D 129 " --> pdb=" O LEU D 125 " (cutoff:3.500A) removed outlier: 5.404A pdb=" N THR D 130 " --> pdb=" O ALA D 126 " (cutoff:3.500A) Processing helix chain 'D' and resid 147 through 162 removed outlier: 3.943A pdb=" N ASP D 160 " --> pdb=" O ARG D 156 " (cutoff:3.500A) Processing helix chain 'D' and resid 182 through 198 removed outlier: 3.883A pdb=" N ASN D 186 " --> pdb=" O VAL D 182 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N SER D 193 " --> pdb=" O LEU D 189 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N GLU D 196 " --> pdb=" O HIS D 192 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N HIS D 197 " --> pdb=" O SER D 193 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N THR D 198 " --> pdb=" O LEU D 194 " (cutoff:3.500A) Processing helix chain 'D' and resid 205 through 216 removed outlier: 4.393A pdb=" N ILE D 209 " --> pdb=" O ASP D 205 " (cutoff:3.500A) Processing helix chain 'D' and resid 223 through 244 removed outlier: 3.888A pdb=" N ARG D 229 " --> pdb=" O THR D 225 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N LEU D 230 " --> pdb=" O ASN D 226 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N SER D 241 " --> pdb=" O SER D 237 " (cutoff:3.500A) removed outlier: 6.006A pdb=" N LEU D 242 " --> pdb=" O LEU D 238 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ARG D 243 " --> pdb=" O THR D 239 " (cutoff:3.500A) Processing helix chain 'D' and resid 251 through 259 removed outlier: 3.836A pdb=" N PHE D 255 " --> pdb=" O ASP D 251 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N GLN D 256 " --> pdb=" O ILE D 252 " (cutoff:3.500A) Processing helix chain 'D' and resid 277 through 284 removed outlier: 3.797A pdb=" N ALA D 281 " --> pdb=" O SER D 277 " (cutoff:3.500A) removed outlier: 5.706A pdb=" N TYR D 282 " --> pdb=" O ALA D 278 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N HIS D 283 " --> pdb=" O GLU D 279 " (cutoff:3.500A) Processing helix chain 'D' and resid 287 through 297 Processing helix chain 'D' and resid 324 through 338 removed outlier: 3.587A pdb=" N VAL D 328 " --> pdb=" O VAL D 324 " (cutoff:3.500A) Processing helix chain 'D' and resid 383 through 400 removed outlier: 4.683A pdb=" N ILE D 387 " --> pdb=" O ALA D 383 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LYS D 394 " --> pdb=" O ARG D 390 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N MET D 398 " --> pdb=" O LYS D 394 " (cutoff:3.500A) Processing helix chain 'D' and resid 404 through 412 removed outlier: 3.894A pdb=" N TYR D 408 " --> pdb=" O PHE D 404 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N GLU D 411 " --> pdb=" O TRP D 407 " (cutoff:3.500A) Processing helix chain 'D' and resid 414 through 437 removed outlier: 3.830A pdb=" N ALA D 437 " --> pdb=" O GLU D 433 " (cutoff:3.500A) Processing helix chain 'H' and resid 10 through 29 Processing helix chain 'H' and resid 45 through 51 removed outlier: 4.459A pdb=" N PHE H 49 " --> pdb=" O GLY H 45 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N ASN H 50 " --> pdb=" O ASP H 46 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N THR H 51 " --> pdb=" O ASP H 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 45 through 51' Processing helix chain 'H' and resid 72 through 81 Processing helix chain 'H' and resid 102 through 108 Processing helix chain 'H' and resid 112 through 130 removed outlier: 4.669A pdb=" N ASP H 116 " --> pdb=" O LYS H 112 " (cutoff:3.500A) removed outlier: 5.528A pdb=" N LEU H 117 " --> pdb=" O GLU H 113 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N LYS H 124 " --> pdb=" O ASP H 120 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N THR H 130 " --> pdb=" O ALA H 126 " (cutoff:3.500A) Processing helix chain 'H' and resid 147 through 162 Processing helix chain 'H' and resid 182 through 198 removed outlier: 4.283A pdb=" N SER H 193 " --> pdb=" O LEU H 189 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLU H 196 " --> pdb=" O HIS H 192 " (cutoff:3.500A) Processing helix chain 'H' and resid 205 through 216 Processing helix chain 'H' and resid 223 through 244 removed outlier: 4.091A pdb=" N LEU H 227 " --> pdb=" O THR H 223 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N SER H 241 " --> pdb=" O SER H 237 " (cutoff:3.500A) removed outlier: 5.292A pdb=" N LEU H 242 " --> pdb=" O LEU H 238 " (cutoff:3.500A) Processing helix chain 'H' and resid 251 through 259 Processing helix chain 'H' and resid 277 through 284 removed outlier: 3.695A pdb=" N ALA H 281 " --> pdb=" O SER H 277 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N TYR H 282 " --> pdb=" O ALA H 278 " (cutoff:3.500A) removed outlier: 5.337A pdb=" N HIS H 283 " --> pdb=" O GLU H 279 " (cutoff:3.500A) Processing helix chain 'H' and resid 287 through 297 Processing helix chain 'H' and resid 324 through 338 removed outlier: 3.939A pdb=" N VAL H 328 " --> pdb=" O VAL H 324 " (cutoff:3.500A) Processing helix chain 'H' and resid 383 through 400 removed outlier: 3.985A pdb=" N LYS H 394 " --> pdb=" O ARG H 390 " (cutoff:3.500A) Processing helix chain 'H' and resid 404 through 412 removed outlier: 4.164A pdb=" N TYR H 408 " --> pdb=" O PHE H 404 " (cutoff:3.500A) Processing helix chain 'H' and resid 414 through 437 removed outlier: 4.286A pdb=" N PHE H 418 " --> pdb=" O GLU H 414 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ALA H 437 " --> pdb=" O GLU H 433 " (cutoff:3.500A) Processing helix chain 'J' and resid 10 through 29 removed outlier: 4.020A pdb=" N ILE J 14 " --> pdb=" O GLY J 10 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N CYS J 25 " --> pdb=" O TRP J 21 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N LEU J 26 " --> pdb=" O GLU J 22 " (cutoff:3.500A) Processing helix chain 'J' and resid 45 through 51 removed outlier: 4.291A pdb=" N PHE J 49 " --> pdb=" O GLY J 45 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N ASN J 50 " --> pdb=" O ASP J 46 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N THR J 51 " --> pdb=" O ASP J 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 45 through 51' Processing helix chain 'J' and resid 72 through 81 removed outlier: 3.752A pdb=" N GLU J 77 " --> pdb=" O THR J 73 " (cutoff:3.500A) Processing helix chain 'J' and resid 102 through 108 Processing helix chain 'J' and resid 112 through 130 removed outlier: 4.900A pdb=" N ASP J 116 " --> pdb=" O LYS J 112 " (cutoff:3.500A) removed outlier: 5.176A pdb=" N LEU J 117 " --> pdb=" O GLU J 113 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ARG J 121 " --> pdb=" O LEU J 117 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS J 124 " --> pdb=" O ASP J 120 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N ASN J 128 " --> pdb=" O LYS J 124 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N CYS J 129 " --> pdb=" O LEU J 125 " (cutoff:3.500A) removed outlier: 5.356A pdb=" N THR J 130 " --> pdb=" O ALA J 126 " (cutoff:3.500A) Processing helix chain 'J' and resid 147 through 162 removed outlier: 3.542A pdb=" N ASP J 160 " --> pdb=" O ARG J 156 " (cutoff:3.500A) Processing helix chain 'J' and resid 182 through 198 removed outlier: 3.714A pdb=" N ASN J 186 " --> pdb=" O VAL J 182 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N VAL J 188 " --> pdb=" O PRO J 184 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N SER J 193 " --> pdb=" O LEU J 189 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N GLU J 196 " --> pdb=" O HIS J 192 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N HIS J 197 " --> pdb=" O SER J 193 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N THR J 198 " --> pdb=" O LEU J 194 " (cutoff:3.500A) Processing helix chain 'J' and resid 205 through 216 removed outlier: 3.926A pdb=" N ILE J 209 " --> pdb=" O ASP J 205 " (cutoff:3.500A) Processing helix chain 'J' and resid 223 through 244 removed outlier: 3.562A pdb=" N LEU J 230 " --> pdb=" O ASN J 226 " (cutoff:3.500A) removed outlier: 5.628A pdb=" N SER J 241 " --> pdb=" O SER J 237 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU J 242 " --> pdb=" O LEU J 238 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ARG J 243 " --> pdb=" O THR J 239 " (cutoff:3.500A) Processing helix chain 'J' and resid 251 through 259 removed outlier: 3.674A pdb=" N LEU J 259 " --> pdb=" O PHE J 255 " (cutoff:3.500A) Processing helix chain 'J' and resid 277 through 284 removed outlier: 3.504A pdb=" N ALA J 281 " --> pdb=" O SER J 277 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N TYR J 282 " --> pdb=" O ALA J 278 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N HIS J 283 " --> pdb=" O GLU J 279 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU J 284 " --> pdb=" O LYS J 280 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 277 through 284' Processing helix chain 'J' and resid 287 through 297 removed outlier: 3.636A pdb=" N PHE J 296 " --> pdb=" O THR J 292 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU J 297 " --> pdb=" O ASN J 293 " (cutoff:3.500A) Processing helix chain 'J' and resid 324 through 338 removed outlier: 4.142A pdb=" N VAL J 328 " --> pdb=" O VAL J 324 " (cutoff:3.500A) removed outlier: 5.125A pdb=" N ASN J 329 " --> pdb=" O PRO J 325 " (cutoff:3.500A) Processing helix chain 'J' and resid 383 through 400 removed outlier: 3.947A pdb=" N ILE J 387 " --> pdb=" O ALA J 383 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N LEU J 397 " --> pdb=" O HIS J 393 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N MET J 398 " --> pdb=" O LYS J 394 " (cutoff:3.500A) Processing helix chain 'J' and resid 404 through 412 removed outlier: 4.123A pdb=" N TYR J 408 " --> pdb=" O PHE J 404 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N GLU J 411 " --> pdb=" O TRP J 407 " (cutoff:3.500A) Processing helix chain 'J' and resid 414 through 437 removed outlier: 4.104A pdb=" N PHE J 418 " --> pdb=" O GLU J 414 " (cutoff:3.500A) Processing helix chain 'L' and resid 10 through 29 removed outlier: 3.771A pdb=" N ALA L 19 " --> pdb=" O GLN L 15 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N CYS L 25 " --> pdb=" O TRP L 21 " (cutoff:3.500A) Processing helix chain 'L' and resid 45 through 51 removed outlier: 4.477A pdb=" N PHE L 49 " --> pdb=" O GLY L 45 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N ASN L 50 " --> pdb=" O ASP L 46 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N THR L 51 " --> pdb=" O ASP L 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 45 through 51' Processing helix chain 'L' and resid 72 through 81 removed outlier: 4.898A pdb=" N ASP L 76 " --> pdb=" O PRO L 72 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLU L 77 " --> pdb=" O THR L 73 " (cutoff:3.500A) Processing helix chain 'L' and resid 102 through 108 Processing helix chain 'L' and resid 112 through 130 removed outlier: 4.680A pdb=" N ASP L 116 " --> pdb=" O LYS L 112 " (cutoff:3.500A) removed outlier: 4.937A pdb=" N LEU L 117 " --> pdb=" O GLU L 113 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG L 121 " --> pdb=" O LEU L 117 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N LYS L 124 " --> pdb=" O ASP L 120 " (cutoff:3.500A) removed outlier: 4.873A pdb=" N THR L 130 " --> pdb=" O ALA L 126 " (cutoff:3.500A) Processing helix chain 'L' and resid 147 through 162 Processing helix chain 'L' and resid 182 through 198 removed outlier: 3.854A pdb=" N SER L 190 " --> pdb=" O ASN L 186 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N HIS L 192 " --> pdb=" O VAL L 188 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N SER L 193 " --> pdb=" O LEU L 189 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N GLU L 196 " --> pdb=" O HIS L 192 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N THR L 198 " --> pdb=" O LEU L 194 " (cutoff:3.500A) Processing helix chain 'L' and resid 205 through 216 removed outlier: 3.736A pdb=" N ILE L 212 " --> pdb=" O ALA L 208 " (cutoff:3.500A) Processing helix chain 'L' and resid 223 through 244 removed outlier: 3.841A pdb=" N VAL L 234 " --> pdb=" O LEU L 230 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N SER L 241 " --> pdb=" O SER L 237 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N LEU L 242 " --> pdb=" O LEU L 238 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N ARG L 243 " --> pdb=" O THR L 239 " (cutoff:3.500A) Processing helix chain 'L' and resid 251 through 259 Processing helix chain 'L' and resid 277 through 284 removed outlier: 3.815A pdb=" N ALA L 281 " --> pdb=" O SER L 277 " (cutoff:3.500A) removed outlier: 5.642A pdb=" N TYR L 282 " --> pdb=" O ALA L 278 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N HIS L 283 " --> pdb=" O GLU L 279 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N GLU L 284 " --> pdb=" O LYS L 280 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 277 through 284' Processing helix chain 'L' and resid 287 through 297 removed outlier: 4.186A pdb=" N ASN L 293 " --> pdb=" O ALA L 289 " (cutoff:3.500A) Processing helix chain 'L' and resid 324 through 338 removed outlier: 4.019A pdb=" N VAL L 328 " --> pdb=" O VAL L 324 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N ASN L 329 " --> pdb=" O PRO L 325 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N THR L 334 " --> pdb=" O ALA L 330 " (cutoff:3.500A) Processing helix chain 'L' and resid 383 through 400 removed outlier: 4.451A pdb=" N ILE L 387 " --> pdb=" O ALA L 383 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N PHE L 388 " --> pdb=" O ILE L 384 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N LEU L 397 " --> pdb=" O HIS L 393 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N MET L 398 " --> pdb=" O LYS L 394 " (cutoff:3.500A) Processing helix chain 'L' and resid 404 through 412 removed outlier: 4.273A pdb=" N TYR L 408 " --> pdb=" O PHE L 404 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N GLU L 411 " --> pdb=" O TRP L 407 " (cutoff:3.500A) Processing helix chain 'L' and resid 414 through 437 removed outlier: 4.083A pdb=" N PHE L 418 " --> pdb=" O GLU L 414 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ARG L 422 " --> pdb=" O PHE L 418 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N LEU L 425 " --> pdb=" O ALA L 421 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ALA L 437 " --> pdb=" O GLU L 433 " (cutoff:3.500A) Processing helix chain 'P' and resid 10 through 29 removed outlier: 4.034A pdb=" N GLU P 22 " --> pdb=" O ASN P 18 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N LEU P 23 " --> pdb=" O ALA P 19 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLY P 29 " --> pdb=" O CYS P 25 " (cutoff:3.500A) Processing helix chain 'P' and resid 45 through 51 removed outlier: 6.389A pdb=" N PHE P 49 " --> pdb=" O GLY P 45 " (cutoff:3.500A) removed outlier: 5.566A pdb=" N ASN P 50 " --> pdb=" O ASP P 46 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N THR P 51 " --> pdb=" O ASP P 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 45 through 51' Processing helix chain 'P' and resid 72 through 81 removed outlier: 4.881A pdb=" N ASP P 76 " --> pdb=" O PRO P 72 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N GLU P 77 " --> pdb=" O THR P 73 " (cutoff:3.500A) Processing helix chain 'P' and resid 102 through 108 Processing helix chain 'P' and resid 112 through 130 removed outlier: 4.563A pdb=" N ASP P 116 " --> pdb=" O LYS P 112 " (cutoff:3.500A) removed outlier: 5.092A pdb=" N LEU P 117 " --> pdb=" O GLU P 113 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N ASP P 120 " --> pdb=" O ASP P 116 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N ARG P 121 " --> pdb=" O LEU P 117 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N THR P 130 " --> pdb=" O ALA P 126 " (cutoff:3.500A) Processing helix chain 'P' and resid 147 through 162 removed outlier: 3.958A pdb=" N ASP P 160 " --> pdb=" O ARG P 156 " (cutoff:3.500A) Processing helix chain 'P' and resid 182 through 198 removed outlier: 3.782A pdb=" N ASN P 186 " --> pdb=" O VAL P 182 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER P 193 " --> pdb=" O LEU P 189 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N GLU P 196 " --> pdb=" O HIS P 192 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N HIS P 197 " --> pdb=" O SER P 193 " (cutoff:3.500A) Processing helix chain 'P' and resid 205 through 216 removed outlier: 3.995A pdb=" N ILE P 212 " --> pdb=" O ALA P 208 " (cutoff:3.500A) Processing helix chain 'P' and resid 223 through 244 removed outlier: 4.189A pdb=" N ARG P 229 " --> pdb=" O THR P 225 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU P 230 " --> pdb=" O ASN P 226 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N SER P 241 " --> pdb=" O SER P 237 " (cutoff:3.500A) removed outlier: 5.943A pdb=" N LEU P 242 " --> pdb=" O LEU P 238 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ARG P 243 " --> pdb=" O THR P 239 " (cutoff:3.500A) Processing helix chain 'P' and resid 251 through 259 removed outlier: 4.278A pdb=" N PHE P 255 " --> pdb=" O ASP P 251 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N GLN P 256 " --> pdb=" O ILE P 252 " (cutoff:3.500A) Processing helix chain 'P' and resid 277 through 284 removed outlier: 4.202A pdb=" N TYR P 282 " --> pdb=" O ALA P 278 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N HIS P 283 " --> pdb=" O GLU P 279 " (cutoff:3.500A) Processing helix chain 'P' and resid 287 through 297 removed outlier: 3.520A pdb=" N THR P 292 " --> pdb=" O VAL P 288 " (cutoff:3.500A) Processing helix chain 'P' and resid 324 through 338 removed outlier: 3.883A pdb=" N VAL P 328 " --> pdb=" O VAL P 324 " (cutoff:3.500A) Processing helix chain 'P' and resid 383 through 400 removed outlier: 3.795A pdb=" N ILE P 387 " --> pdb=" O ALA P 383 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N LEU P 397 " --> pdb=" O HIS P 393 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N MET P 398 " --> pdb=" O LYS P 394 " (cutoff:3.500A) Processing helix chain 'P' and resid 404 through 412 removed outlier: 3.715A pdb=" N TYR P 408 " --> pdb=" O PHE P 404 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N GLU P 411 " --> pdb=" O TRP P 407 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N GLY P 412 " --> pdb=" O TYR P 408 " (cutoff:3.500A) Processing helix chain 'P' and resid 414 through 437 removed outlier: 4.572A pdb=" N PHE P 418 " --> pdb=" O GLU P 414 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N ALA P 437 " --> pdb=" O GLU P 433 " (cutoff:3.500A) Processing helix chain 'R' and resid 10 through 29 removed outlier: 3.831A pdb=" N GLU R 22 " --> pdb=" O ASN R 18 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N LEU R 23 " --> pdb=" O ALA R 19 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU R 26 " --> pdb=" O GLU R 22 " (cutoff:3.500A) Processing helix chain 'R' and resid 45 through 51 removed outlier: 4.784A pdb=" N PHE R 49 " --> pdb=" O GLY R 45 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N ASN R 50 " --> pdb=" O ASP R 46 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N THR R 51 " --> pdb=" O ASP R 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 45 through 51' Processing helix chain 'R' and resid 72 through 81 removed outlier: 4.305A pdb=" N GLU R 77 " --> pdb=" O THR R 73 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N VAL R 78 " --> pdb=" O VAL R 74 " (cutoff:3.500A) Processing helix chain 'R' and resid 102 through 108 Processing helix chain 'R' and resid 112 through 130 removed outlier: 4.489A pdb=" N ASP R 116 " --> pdb=" O LYS R 112 " (cutoff:3.500A) removed outlier: 5.123A pdb=" N LEU R 117 " --> pdb=" O GLU R 113 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LYS R 124 " --> pdb=" O ASP R 120 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N ASN R 128 " --> pdb=" O LYS R 124 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N CYS R 129 " --> pdb=" O LEU R 125 " (cutoff:3.500A) removed outlier: 4.941A pdb=" N THR R 130 " --> pdb=" O ALA R 126 " (cutoff:3.500A) Processing helix chain 'R' and resid 147 through 162 removed outlier: 3.723A pdb=" N GLU R 155 " --> pdb=" O SER R 151 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N ASP R 160 " --> pdb=" O ARG R 156 " (cutoff:3.500A) Processing helix chain 'R' and resid 182 through 198 removed outlier: 4.084A pdb=" N SER R 190 " --> pdb=" O ASN R 186 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N SER R 193 " --> pdb=" O LEU R 189 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N GLU R 196 " --> pdb=" O HIS R 192 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N HIS R 197 " --> pdb=" O SER R 193 " (cutoff:3.500A) Processing helix chain 'R' and resid 205 through 216 removed outlier: 3.674A pdb=" N ILE R 209 " --> pdb=" O ASP R 205 " (cutoff:3.500A) Processing helix chain 'R' and resid 223 through 244 removed outlier: 4.017A pdb=" N ARG R 229 " --> pdb=" O THR R 225 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N LEU R 230 " --> pdb=" O ASN R 226 " (cutoff:3.500A) removed outlier: 5.139A pdb=" N SER R 241 " --> pdb=" O SER R 237 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N LEU R 242 " --> pdb=" O LEU R 238 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N ARG R 243 " --> pdb=" O THR R 239 " (cutoff:3.500A) Processing helix chain 'R' and resid 251 through 259 Processing helix chain 'R' and resid 277 through 284 removed outlier: 3.782A pdb=" N ALA R 281 " --> pdb=" O SER R 277 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N TYR R 282 " --> pdb=" O ALA R 278 " (cutoff:3.500A) removed outlier: 5.070A pdb=" N HIS R 283 " --> pdb=" O GLU R 279 " (cutoff:3.500A) Processing helix chain 'R' and resid 287 through 297 Processing helix chain 'R' and resid 324 through 338 removed outlier: 4.147A pdb=" N VAL R 328 " --> pdb=" O VAL R 324 " (cutoff:3.500A) removed outlier: 5.093A pdb=" N ASN R 329 " --> pdb=" O PRO R 325 " (cutoff:3.500A) Processing helix chain 'R' and resid 383 through 400 removed outlier: 3.807A pdb=" N ILE R 387 " --> pdb=" O ALA R 383 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU R 397 " --> pdb=" O HIS R 393 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N MET R 398 " --> pdb=" O LYS R 394 " (cutoff:3.500A) Processing helix chain 'R' and resid 404 through 412 removed outlier: 4.017A pdb=" N TYR R 408 " --> pdb=" O PHE R 404 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N GLU R 411 " --> pdb=" O TRP R 407 " (cutoff:3.500A) Processing helix chain 'R' and resid 414 through 437 removed outlier: 4.211A pdb=" N PHE R 418 " --> pdb=" O GLU R 414 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ARG R 422 " --> pdb=" O PHE R 418 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ALA R 437 " --> pdb=" O GLU R 433 " (cutoff:3.500A) Processing helix chain 'T' and resid 10 through 29 removed outlier: 3.688A pdb=" N GLU T 22 " --> pdb=" O ASN T 18 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N CYS T 25 " --> pdb=" O TRP T 21 " (cutoff:3.500A) Processing helix chain 'T' and resid 45 through 51 removed outlier: 3.901A pdb=" N PHE T 49 " --> pdb=" O GLY T 45 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ASN T 50 " --> pdb=" O ASP T 46 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N THR T 51 " --> pdb=" O ASP T 47 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 45 through 51' Processing helix chain 'T' and resid 72 through 81 Processing helix chain 'T' and resid 102 through 108 Processing helix chain 'T' and resid 112 through 130 removed outlier: 6.228A pdb=" N ASP T 116 " --> pdb=" O LYS T 112 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N LEU T 117 " --> pdb=" O GLU T 113 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N THR T 130 " --> pdb=" O ALA T 126 " (cutoff:3.500A) Processing helix chain 'T' and resid 147 through 162 Processing helix chain 'T' and resid 182 through 198 removed outlier: 4.029A pdb=" N ASN T 186 " --> pdb=" O VAL T 182 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER T 190 " --> pdb=" O ASN T 186 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N SER T 193 " --> pdb=" O LEU T 189 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N GLU T 196 " --> pdb=" O HIS T 192 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N THR T 198 " --> pdb=" O LEU T 194 " (cutoff:3.500A) Processing helix chain 'T' and resid 205 through 216 removed outlier: 4.735A pdb=" N ILE T 209 " --> pdb=" O ASP T 205 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ILE T 212 " --> pdb=" O ALA T 208 " (cutoff:3.500A) Processing helix chain 'T' and resid 223 through 244 removed outlier: 4.229A pdb=" N ARG T 229 " --> pdb=" O THR T 225 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU T 230 " --> pdb=" O ASN T 226 " (cutoff:3.500A) removed outlier: 5.534A pdb=" N SER T 241 " --> pdb=" O SER T 237 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N LEU T 242 " --> pdb=" O LEU T 238 " (cutoff:3.500A) Processing helix chain 'T' and resid 251 through 259 removed outlier: 4.055A pdb=" N PHE T 255 " --> pdb=" O ASP T 251 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N GLN T 256 " --> pdb=" O ILE T 252 " (cutoff:3.500A) Processing helix chain 'T' and resid 277 through 284 removed outlier: 4.235A pdb=" N TYR T 282 " --> pdb=" O ALA T 278 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N HIS T 283 " --> pdb=" O GLU T 279 " (cutoff:3.500A) Processing helix chain 'T' and resid 287 through 297 Processing helix chain 'T' and resid 324 through 338 removed outlier: 3.728A pdb=" N VAL T 328 " --> pdb=" O VAL T 324 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N ASN T 329 " --> pdb=" O PRO T 325 " (cutoff:3.500A) Processing helix chain 'T' and resid 383 through 400 removed outlier: 4.592A pdb=" N ILE T 387 " --> pdb=" O ALA T 383 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N PHE T 388 " --> pdb=" O ILE T 384 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N LEU T 397 " --> pdb=" O HIS T 393 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N MET T 398 " --> pdb=" O LYS T 394 " (cutoff:3.500A) Processing helix chain 'T' and resid 404 through 412 removed outlier: 4.904A pdb=" N TYR T 408 " --> pdb=" O PHE T 404 " (cutoff:3.500A) Processing helix chain 'T' and resid 414 through 437 removed outlier: 3.796A pdb=" N PHE T 418 " --> pdb=" O GLU T 414 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N ALA T 437 " --> pdb=" O GLU T 433 " (cutoff:3.500A) Processing helix chain 'E' and resid 153 through 198 Proline residue: E 160 - end of helix Processing helix chain 'F' and resid 122 through 127 removed outlier: 4.036A pdb=" N ASP F 126 " --> pdb=" O ASP F 122 " (cutoff:3.500A) removed outlier: 5.834A pdb=" N ARG F 127 " --> pdb=" O ALA F 123 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 122 through 127' Processing helix chain 'F' and resid 153 through 209 removed outlier: 3.992A pdb=" N GLU F 157 " --> pdb=" O ASP F 153 " (cutoff:3.500A) Proline residue: F 160 - end of helix removed outlier: 3.960A pdb=" N LEU F 178 " --> pdb=" O LEU F 174 " (cutoff:3.500A) Processing helix chain 'M' and resid 13 through 30 removed outlier: 5.016A pdb=" N ALA M 17 " --> pdb=" O GLY M 13 " (cutoff:3.500A) Processing helix chain 'M' and resid 33 through 47 removed outlier: 3.845A pdb=" N PHE M 37 " --> pdb=" O ASN M 33 " (cutoff:3.500A) Processing helix chain 'N' and resid 12 through 30 Proline residue: N 16 - end of helix Processing helix chain 'N' and resid 35 through 47 removed outlier: 4.154A pdb=" N ALA N 39 " --> pdb=" O TYR N 35 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLY N 47 " --> pdb=" O SER N 43 " (cutoff:3.500A) Processing helix chain 'U' and resid 15 through 33 removed outlier: 4.003A pdb=" N ALA U 19 " --> pdb=" O PRO U 15 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N ARG U 32 " --> pdb=" O GLU U 28 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N GLN U 33 " --> pdb=" O VAL U 29 " (cutoff:3.500A) Processing helix chain 'U' and resid 37 through 52 Processing helix chain 'V' and resid 17 through 33 Processing helix chain 'V' and resid 36 through 51 removed outlier: 4.969A pdb=" N VAL V 51 " --> pdb=" O ASN V 47 " (cutoff:3.500A) Processing helix chain 'V' and resid 66 through 73 Processing helix chain 'V' and resid 77 through 89 removed outlier: 4.282A pdb=" N CYS V 89 " --> pdb=" O VAL V 85 " (cutoff:3.500A) Processing helix chain 'V' and resid 94 through 105 Processing helix chain 'V' and resid 114 through 127 removed outlier: 3.865A pdb=" N CYS V 127 " --> pdb=" O LEU V 123 " (cutoff:3.500A) Processing helix chain 'V' and resid 130 through 141 removed outlier: 6.799A pdb=" N CYS V 134 " --> pdb=" O PHE V 130 " (cutoff:3.500A) Processing helix chain 'V' and resid 152 through 164 removed outlier: 4.325A pdb=" N ILE V 156 " --> pdb=" O LEU V 152 " (cutoff:3.500A) Proline residue: V 161 - end of helix removed outlier: 4.337A pdb=" N ASP V 164 " --> pdb=" O GLY V 160 " (cutoff:3.500A) Processing helix chain 'V' and resid 168 through 179 removed outlier: 3.891A pdb=" N LEU V 172 " --> pdb=" O THR V 168 " (cutoff:3.500A) Processing helix chain 'V' and resid 187 through 193 removed outlier: 4.751A pdb=" N GLU V 193 " --> pdb=" O MET V 189 " (cutoff:3.500A) Processing helix chain 'a' and resid 16 through 34 removed outlier: 3.534A pdb=" N GLU a 32 " --> pdb=" O THR a 28 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N LYS a 33 " --> pdb=" O GLN a 29 " (cutoff:3.500A) Processing helix chain 'a' and resid 36 through 52 Processing helix chain 'b' and resid 16 through 34 Processing helix chain 'b' and resid 36 through 52 Processing helix chain 'c' and resid 16 through 34 removed outlier: 4.449A pdb=" N GLU c 32 " --> pdb=" O THR c 28 " (cutoff:3.500A) Processing helix chain 'c' and resid 36 through 52 removed outlier: 3.764A pdb=" N HIS c 52 " --> pdb=" O PHE c 48 " (cutoff:3.500A) Processing helix chain 'd' and resid 16 through 34 removed outlier: 4.136A pdb=" N GLN d 20 " --> pdb=" O SER d 16 " (cutoff:3.500A) Processing helix chain 'd' and resid 36 through 52 removed outlier: 3.758A pdb=" N HIS d 52 " --> pdb=" O PHE d 48 " (cutoff:3.500A) Processing helix chain 'e' and resid 16 through 34 Processing helix chain 'e' and resid 36 through 52 Processing helix chain 'f' and resid 16 through 34 Processing helix chain 'f' and resid 36 through 52 removed outlier: 3.846A pdb=" N ILE f 40 " --> pdb=" O ILE f 36 " (cutoff:3.500A) Processing helix chain 'g' and resid 16 through 34 Processing helix chain 'g' and resid 36 through 52 Processing helix chain 'h' and resid 16 through 34 Processing helix chain 'h' and resid 36 through 52 Processing helix chain 'p' and resid 16 through 34 Processing helix chain 'p' and resid 36 through 52 Processing helix chain 'r' and resid 16 through 34 Processing helix chain 'r' and resid 36 through 52 Processing helix chain 'o' and resid 16 through 34 removed outlier: 4.615A pdb=" N ALA o 23 " --> pdb=" O MET o 19 " (cutoff:3.500A) Processing helix chain 'o' and resid 36 through 52 Processing helix chain 'q' and resid 16 through 34 removed outlier: 6.172A pdb=" N ALA q 21 " --> pdb=" O GLU q 17 " (cutoff:3.500A) Processing helix chain 'q' and resid 36 through 52 Processing helix chain 'l' and resid 5 through 10 removed outlier: 3.898A pdb=" N ALA l 9 " --> pdb=" O ALA l 5 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N LEU l 10 " --> pdb=" O LEU l 6 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 5 through 10' Processing helix chain 'l' and resid 27 through 42 removed outlier: 3.524A pdb=" N ALA l 31 " --> pdb=" O ASN l 27 " (cutoff:3.500A) Proline residue: l 42 - end of helix Processing helix chain 'l' and resid 55 through 68 removed outlier: 4.075A pdb=" N LYS l 68 " --> pdb=" O GLU l 64 " (cutoff:3.500A) Processing helix chain 'l' and resid 84 through 98 removed outlier: 3.586A pdb=" N SER l 97 " --> pdb=" O ASP l 93 " (cutoff:3.500A) Processing helix chain 'l' and resid 112 through 124 removed outlier: 3.811A pdb=" N LEU l 123 " --> pdb=" O LEU l 119 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N THR l 124 " --> pdb=" O ALA l 120 " (cutoff:3.500A) Processing helix chain 'l' and resid 147 through 160 removed outlier: 4.375A pdb=" N GLN l 151 " --> pdb=" O ASP l 147 " (cutoff:3.500A) Processing helix chain 'l' and resid 174 through 189 removed outlier: 5.368A pdb=" N ARG l 188 " --> pdb=" O TYR l 184 " (cutoff:3.500A) Processing helix chain 'l' and resid 207 through 217 removed outlier: 4.377A pdb=" N LEU l 217 " --> pdb=" O ARG l 213 " (cutoff:3.500A) Processing helix chain 'l' and resid 234 through 245 Processing helix chain 'l' and resid 263 through 278 removed outlier: 4.643A pdb=" N LEU l 267 " --> pdb=" O GLY l 263 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA l 272 " --> pdb=" O LEU l 268 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ALA l 273 " --> pdb=" O ALA l 269 " (cutoff:3.500A) Proline residue: l 275 - end of helix removed outlier: 5.333A pdb=" N ASN l 278 " --> pdb=" O LEU l 274 " (cutoff:3.500A) Processing helix chain 'l' and resid 291 through 304 removed outlier: 3.782A pdb=" N ALA l 303 " --> pdb=" O ALA l 299 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ALA l 304 " --> pdb=" O GLU l 300 " (cutoff:3.500A) Processing helix chain 'm' and resid 11 through 16 removed outlier: 3.803A pdb=" N ARG m 16 " --> pdb=" O GLU m 12 " (cutoff:3.500A) Processing helix chain 'm' and resid 17 through 31 removed outlier: 4.814A pdb=" N GLN m 21 " --> pdb=" O LYS m 17 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N TRP m 23 " --> pdb=" O GLY m 19 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N GLN m 31 " --> pdb=" O ASP m 27 " (cutoff:3.500A) Processing helix chain 'm' and resid 87 through 92 Processing helix chain 'n' and resid 42 through 52 removed outlier: 4.121A pdb=" N LEU n 46 " --> pdb=" O ALA n 42 " (cutoff:3.500A) Processing helix chain 'n' and resid 59 through 74 removed outlier: 6.149A pdb=" N ALA n 63 " --> pdb=" O GLN n 59 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N LEU n 64 " --> pdb=" O ARG n 60 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N GLN n 74 " --> pdb=" O LEU n 70 " (cutoff:3.500A) Processing helix chain 'n' and resid 75 through 83 removed outlier: 4.010A pdb=" N GLU n 83 " --> pdb=" O ASN n 79 " (cutoff:3.500A) Processing helix chain 'n' and resid 87 through 96 Processing helix chain 'n' and resid 98 through 114 removed outlier: 5.121A pdb=" N ARG n 102 " --> pdb=" O ASP n 98 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N ARG n 103 " --> pdb=" O ASP n 99 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N LEU n 104 " --> pdb=" O GLU n 100 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLN n 114 " --> pdb=" O ALA n 110 " (cutoff:3.500A) Processing helix chain 'n' and resid 115 through 126 Processing helix chain 'n' and resid 127 through 137 removed outlier: 4.536A pdb=" N LEU n 135 " --> pdb=" O LEU n 131 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N GLN n 136 " --> pdb=" O THR n 132 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N THR n 137 " --> pdb=" O GLU n 133 " (cutoff:3.500A) Processing helix chain 'n' and resid 142 through 152 removed outlier: 3.855A pdb=" N LEU n 146 " --> pdb=" O ALA n 142 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N LYS n 147 " --> pdb=" O ALA n 143 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N PHE n 149 " --> pdb=" O ALA n 145 " (cutoff:3.500A) removed outlier: 4.741A pdb=" N ALA n 150 " --> pdb=" O LEU n 146 " (cutoff:3.500A) Processing helix chain 'n' and resid 157 through 164 removed outlier: 3.832A pdb=" N ALA n 164 " --> pdb=" O ASN n 160 " (cutoff:3.500A) Processing helix chain 'n' and resid 165 through 177 removed outlier: 3.768A pdb=" N GLN n 176 " --> pdb=" O THR n 172 " (cutoff:3.500A) Proline residue: n 177 - end of helix Processing helix chain 'n' and resid 181 through 198 removed outlier: 5.066A pdb=" N THR n 185 " --> pdb=" O ALA n 181 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ALA n 186 " --> pdb=" O PHE n 182 " (cutoff:3.500A) Processing helix chain 'n' and resid 201 through 209 removed outlier: 3.726A pdb=" N LEU n 208 " --> pdb=" O VAL n 204 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N ASP n 209 " --> pdb=" O LEU n 205 " (cutoff:3.500A) Processing helix chain 'n' and resid 211 through 223 removed outlier: 4.175A pdb=" N LEU n 216 " --> pdb=" O VAL n 212 " (cutoff:3.500A) Processing helix chain 'n' and resid 233 through 252 removed outlier: 4.712A pdb=" N HIS n 251 " --> pdb=" O GLN n 247 " (cutoff:3.500A) removed outlier: 4.922A pdb=" N ALA n 252 " --> pdb=" O ILE n 248 " (cutoff:3.500A) Processing helix chain 'n' and resid 253 through 262 Processing helix chain 'n' and resid 263 through 271 removed outlier: 3.928A pdb=" N LEU n 267 " --> pdb=" O ALA n 263 " (cutoff:3.500A) Processing helix chain 'n' and resid 275 through 290 removed outlier: 4.012A pdb=" N ALA n 290 " --> pdb=" O LEU n 286 " (cutoff:3.500A) Processing helix chain 'n' and resid 292 through 302 Processing helix chain 'n' and resid 304 through 314 removed outlier: 4.667A pdb=" N VAL n 308 " --> pdb=" O GLY n 304 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N SER n 314 " --> pdb=" O LEU n 310 " (cutoff:3.500A) Processing helix chain 'n' and resid 316 through 330 removed outlier: 3.524A pdb=" N ALA n 320 " --> pdb=" O ALA n 316 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N ASN n 321 " --> pdb=" O GLU n 317 " (cutoff:3.500A) Processing helix chain 'n' and resid 333 through 344 removed outlier: 4.721A pdb=" N ARG n 337 " --> pdb=" O LEU n 333 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N THR n 338 " --> pdb=" O GLU n 334 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N SER n 344 " --> pdb=" O GLU n 340 " (cutoff:3.500A) Processing helix chain 's' and resid 464 through 490 removed outlier: 3.933A pdb=" N GLY s 490 " --> pdb=" O ILE s 486 " (cutoff:3.500A) Processing helix chain 's' and resid 493 through 537 removed outlier: 5.960A pdb=" N GLN s 497 " --> pdb=" O LYS s 493 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N GLN s 498 " --> pdb=" O GLU s 494 " (cutoff:3.500A) Processing helix chain 's' and resid 555 through 573 Processing helix chain 's' and resid 577 through 594 removed outlier: 4.084A pdb=" N GLU s 594 " --> pdb=" O TRP s 590 " (cutoff:3.500A) Processing helix chain 's' and resid 597 through 617 removed outlier: 6.217A pdb=" N ARG s 601 " --> pdb=" O CYS s 597 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N GLU s 602 " --> pdb=" O ASP s 598 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLY s 617 " --> pdb=" O LEU s 613 " (cutoff:3.500A) Processing helix chain 's' and resid 619 through 640 removed outlier: 3.631A pdb=" N LEU s 623 " --> pdb=" O ASN s 619 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N GLU s 624 " --> pdb=" O PRO s 620 " (cutoff:3.500A) removed outlier: 6.423A pdb=" N GLY s 625 " --> pdb=" O LYS s 621 " (cutoff:3.500A) removed outlier: 5.857A pdb=" N LEU s 626 " --> pdb=" O MET s 622 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ARG s 627 " --> pdb=" O LEU s 623 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N THR s 640 " --> pdb=" O ASN s 636 " (cutoff:3.500A) Processing helix chain 'u' and resid 57 through 64 Processing helix chain 'u' and resid 80 through 94 removed outlier: 4.925A pdb=" N MET u 84 " --> pdb=" O ASN u 80 " (cutoff:3.500A) Processing helix chain 'u' and resid 99 through 104 removed outlier: 3.665A pdb=" N HIS u 103 " --> pdb=" O ALA u 99 " (cutoff:3.500A) Proline residue: u 104 - end of helix No H-bonds generated for 'chain 'u' and resid 99 through 104' Processing helix chain 'u' and resid 114 through 128 removed outlier: 3.606A pdb=" N THR u 128 " --> pdb=" O ILE u 124 " (cutoff:3.500A) Processing helix chain 'u' and resid 138 through 148 removed outlier: 3.605A pdb=" N LEU u 142 " --> pdb=" O ILE u 138 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N SER u 147 " --> pdb=" O SER u 143 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N GLY u 148 " --> pdb=" O LEU u 144 " (cutoff:3.500A) Processing helix chain 'u' and resid 183 through 199 Processing helix chain 'u' and resid 204 through 218 Processing helix chain 'u' and resid 224 through 235 Processing helix chain 'u' and resid 253 through 265 removed outlier: 4.351A pdb=" N PHE u 257 " --> pdb=" O GLY u 253 " (cutoff:3.500A) Proline residue: u 260 - end of helix removed outlier: 4.637A pdb=" N LEU u 263 " --> pdb=" O CYS u 259 " (cutoff:3.500A) Processing helix chain 'u' and resid 275 through 288 removed outlier: 4.814A pdb=" N ASP u 288 " --> pdb=" O ILE u 284 " (cutoff:3.500A) Processing helix chain 'u' and resid 289 through 299 removed outlier: 5.041A pdb=" N LYS u 293 " --> pdb=" O VAL u 289 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N ASP u 294 " --> pdb=" O ASP u 290 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ILE u 299 " --> pdb=" O LEU u 295 " (cutoff:3.500A) Processing helix chain 'u' and resid 310 through 323 removed outlier: 4.305A pdb=" N ARG u 314 " --> pdb=" O GLY u 310 " (cutoff:3.500A) Processing helix chain 'u' and resid 336 through 351 removed outlier: 4.073A pdb=" N SER u 340 " --> pdb=" O GLU u 336 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N VAL u 341 " --> pdb=" O ARG u 337 " (cutoff:3.500A) removed outlier: 5.444A pdb=" N TRP u 342 " --> pdb=" O LYS u 338 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N LEU u 351 " --> pdb=" O ILE u 347 " (cutoff:3.500A) Processing helix chain 'u' and resid 352 through 358 removed outlier: 4.294A pdb=" N GLN u 356 " --> pdb=" O SER u 352 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N MET u 357 " --> pdb=" O THR u 353 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N TRP u 358 " --> pdb=" O PHE u 354 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 352 through 358' Processing helix chain 'u' and resid 360 through 367 removed outlier: 3.632A pdb=" N TYR u 364 " --> pdb=" O ALA u 360 " (cutoff:3.500A) Processing helix chain 'u' and resid 368 through 377 removed outlier: 4.086A pdb=" N VAL u 372 " --> pdb=" O GLY u 368 " (cutoff:3.500A) removed outlier: 4.801A pdb=" N PHE u 377 " --> pdb=" O HIS u 373 " (cutoff:3.500A) Processing helix chain 'v' and resid 79 through 98 Processing helix chain 'v' and resid 105 through 127 Processing helix chain 'v' and resid 128 through 168 Processing helix chain 'v' and resid 170 through 229 removed outlier: 4.573A pdb=" N GLN v 229 " --> pdb=" O ASN v 225 " (cutoff:3.500A) Processing helix chain 'w' and resid 79 through 96 removed outlier: 4.359A pdb=" N GLN w 96 " --> pdb=" O GLN w 92 " (cutoff:3.500A) Processing helix chain 'w' and resid 107 through 127 removed outlier: 3.987A pdb=" N LEU w 111 " --> pdb=" O ILE w 107 " (cutoff:3.500A) Processing helix chain 'w' and resid 137 through 227 Processing helix chain 'x' and resid 181 through 192 Processing helix chain 'x' and resid 213 through 234 Proline residue: x 234 - end of helix Processing helix chain 'x' and resid 249 through 310 removed outlier: 3.666A pdb=" N LYS x 308 " --> pdb=" O GLY x 304 " (cutoff:3.500A) Processing helix chain 'x' and resid 315 through 324 removed outlier: 3.516A pdb=" N THR x 319 " --> pdb=" O THR x 315 " (cutoff:3.500A) Processing helix chain 'x' and resid 333 through 339 removed outlier: 5.122A pdb=" N HIS x 337 " --> pdb=" O HIS x 333 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N LYS x 338 " --> pdb=" O ARG x 334 " (cutoff:3.500A) Proline residue: x 339 - end of helix No H-bonds generated for 'chain 'x' and resid 333 through 339' Processing helix chain 'x' and resid 340 through 348 removed outlier: 3.773A pdb=" N TYR x 348 " --> pdb=" O ARG x 344 " (cutoff:3.500A) Processing helix chain 'x' and resid 381 through 392 removed outlier: 5.107A pdb=" N LEU x 392 " --> pdb=" O LEU x 388 " (cutoff:3.500A) Processing helix chain 'x' and resid 393 through 398 removed outlier: 4.708A pdb=" N ASN x 398 " --> pdb=" O SER x 394 " (cutoff:3.500A) Processing helix chain 'x' and resid 414 through 440 removed outlier: 3.925A pdb=" N ALA x 418 " --> pdb=" O GLN x 414 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain '6' and resid 50 through 53 removed outlier: 7.361A pdb=" N TYR 6 50 " --> pdb=" O ARG 6 62 " (cutoff:3.500A) removed outlier: 10.872A pdb=" N ILE 6 4 " --> pdb=" O VAL 6 60 " (cutoff:3.500A) removed outlier: 5.851A pdb=" N ARG 6 62 " --> pdb=" O ILE 6 4 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N GLY 6 132 " --> pdb=" O GLU 6 3 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N VAL 6 5 " --> pdb=" O GLY 6 132 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N SER 6 138 " --> pdb=" O GLY 6 9 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N MET 6 163 " --> pdb=" O GLN 6 131 " (cutoff:3.500A) removed outlier: 5.798A pdb=" N HIS 6 264 " --> pdb=" O ASP 6 197 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N CYS 6 199 " --> pdb=" O HIS 6 264 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N VAL 6 268 " --> pdb=" O VAL 6 201 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N PHE 6 265 " --> pdb=" O SER 6 371 " (cutoff:3.500A) removed outlier: 5.601A pdb=" N SER 6 371 " --> pdb=" O PHE 6 265 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N PHE 6 367 " --> pdb=" O GLY 6 269 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N THR 6 312 " --> pdb=" O ASN 6 370 " (cutoff:3.500A) removed outlier: 6.167A pdb=" N ASN 6 348 " --> pdb=" O LEU 6 311 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain '8' and resid 50 through 53 removed outlier: 7.148A pdb=" N TYR 8 50 " --> pdb=" O ARG 8 62 " (cutoff:3.500A) removed outlier: 10.742A pdb=" N ILE 8 4 " --> pdb=" O VAL 8 60 " (cutoff:3.500A) removed outlier: 5.967A pdb=" N ARG 8 62 " --> pdb=" O ILE 8 4 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLY 8 132 " --> pdb=" O GLU 8 3 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL 8 5 " --> pdb=" O GLY 8 132 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N SER 8 138 " --> pdb=" O GLY 8 9 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N MET 8 163 " --> pdb=" O GLN 8 131 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N HIS 8 264 " --> pdb=" O ASP 8 197 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N VAL 8 268 " --> pdb=" O VAL 8 201 " (cutoff:3.500A) removed outlier: 7.405A pdb=" N PHE 8 265 " --> pdb=" O SER 8 371 " (cutoff:3.500A) removed outlier: 5.475A pdb=" N SER 8 371 " --> pdb=" O PHE 8 265 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N THR 8 312 " --> pdb=" O ASN 8 370 " (cutoff:3.500A) removed outlier: 5.951A pdb=" N ASN 8 348 " --> pdb=" O LEU 8 311 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'C' and resid 50 through 53 removed outlier: 7.135A pdb=" N TYR C 50 " --> pdb=" O ARG C 62 " (cutoff:3.500A) removed outlier: 10.979A pdb=" N ILE C 4 " --> pdb=" O VAL C 60 " (cutoff:3.500A) removed outlier: 5.999A pdb=" N ARG C 62 " --> pdb=" O ILE C 4 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N GLY C 9 " --> pdb=" O CYS C 136 " (cutoff:3.500A) removed outlier: 5.243A pdb=" N SER C 138 " --> pdb=" O GLY C 9 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N MET C 163 " --> pdb=" O GLN C 131 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N HIS C 264 " --> pdb=" O ASP C 197 " (cutoff:3.500A) removed outlier: 5.195A pdb=" N VAL C 268 " --> pdb=" O VAL C 201 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N PHE C 265 " --> pdb=" O SER C 371 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N SER C 371 " --> pdb=" O PHE C 265 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N ASN C 348 " --> pdb=" O LEU C 311 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLY C 319 " --> pdb=" O CYS C 354 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'G' and resid 50 through 53 removed outlier: 6.601A pdb=" N TYR G 50 " --> pdb=" O ARG G 62 " (cutoff:3.500A) removed outlier: 11.379A pdb=" N ILE G 4 " --> pdb=" O VAL G 60 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N ARG G 62 " --> pdb=" O ILE G 4 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N HIS G 6 " --> pdb=" O ARG G 62 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N SER G 138 " --> pdb=" O GLY G 9 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N MET G 163 " --> pdb=" O GLN G 131 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N SER G 168 " --> pdb=" O MET G 200 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N HIS G 264 " --> pdb=" O ASP G 197 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N VAL G 268 " --> pdb=" O VAL G 201 " (cutoff:3.500A) removed outlier: 7.005A pdb=" N PHE G 265 " --> pdb=" O SER G 371 " (cutoff:3.500A) removed outlier: 5.084A pdb=" N SER G 371 " --> pdb=" O PHE G 265 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N PHE G 367 " --> pdb=" O GLY G 269 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N THR G 271 " --> pdb=" O ALA G 365 " (cutoff:3.500A) removed outlier: 6.218A pdb=" N ASN G 348 " --> pdb=" O LEU G 311 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'I' and resid 50 through 53 removed outlier: 7.290A pdb=" N TYR I 50 " --> pdb=" O ARG I 62 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N VAL I 60 " --> pdb=" O ASN I 52 " (cutoff:3.500A) removed outlier: 10.471A pdb=" N ILE I 4 " --> pdb=" O VAL I 60 " (cutoff:3.500A) removed outlier: 5.615A pdb=" N ARG I 62 " --> pdb=" O ILE I 4 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N GLY I 132 " --> pdb=" O GLU I 3 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N VAL I 5 " --> pdb=" O GLY I 132 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLY I 9 " --> pdb=" O CYS I 136 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N SER I 138 " --> pdb=" O GLY I 9 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N MET I 163 " --> pdb=" O GLN I 131 " (cutoff:3.500A) removed outlier: 6.019A pdb=" N HIS I 264 " --> pdb=" O ASP I 197 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N CYS I 199 " --> pdb=" O HIS I 264 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N VAL I 268 " --> pdb=" O VAL I 201 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N PHE I 265 " --> pdb=" O SER I 371 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N SER I 371 " --> pdb=" O PHE I 265 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N THR I 312 " --> pdb=" O ASN I 370 " (cutoff:3.500A) removed outlier: 5.792A pdb=" N ASN I 348 " --> pdb=" O LEU I 311 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLY I 319 " --> pdb=" O CYS I 354 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'K' and resid 50 through 53 removed outlier: 6.723A pdb=" N TYR K 50 " --> pdb=" O ARG K 62 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ARG K 62 " --> pdb=" O TYR K 50 " (cutoff:3.500A) removed outlier: 10.854A pdb=" N ILE K 4 " --> pdb=" O VAL K 60 " (cutoff:3.500A) removed outlier: 6.574A pdb=" N ARG K 62 " --> pdb=" O ILE K 4 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N HIS K 6 " --> pdb=" O ARG K 62 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLY K 132 " --> pdb=" O GLU K 3 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N VAL K 5 " --> pdb=" O GLY K 132 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLN K 134 " --> pdb=" O VAL K 5 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N GLY K 9 " --> pdb=" O CYS K 136 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N SER K 138 " --> pdb=" O GLY K 9 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N MET K 163 " --> pdb=" O GLN K 131 " (cutoff:3.500A) removed outlier: 5.789A pdb=" N HIS K 264 " --> pdb=" O ASP K 197 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N VAL K 201 " --> pdb=" O PHE K 266 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N VAL K 268 " --> pdb=" O VAL K 201 " (cutoff:3.500A) removed outlier: 7.197A pdb=" N PHE K 265 " --> pdb=" O SER K 371 " (cutoff:3.500A) removed outlier: 5.174A pdb=" N SER K 371 " --> pdb=" O PHE K 265 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N PHE K 367 " --> pdb=" O GLY K 269 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N THR K 271 " --> pdb=" O ALA K 365 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N THR K 312 " --> pdb=" O ASN K 370 " (cutoff:3.500A) removed outlier: 5.646A pdb=" N ASN K 348 " --> pdb=" O LEU K 311 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'O' and resid 50 through 53 removed outlier: 6.982A pdb=" N TYR O 50 " --> pdb=" O ARG O 62 " (cutoff:3.500A) removed outlier: 10.957A pdb=" N ILE O 4 " --> pdb=" O VAL O 60 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N ARG O 62 " --> pdb=" O ILE O 4 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N HIS O 6 " --> pdb=" O ARG O 62 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLY O 9 " --> pdb=" O CYS O 136 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N SER O 138 " --> pdb=" O GLY O 9 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N MET O 163 " --> pdb=" O GLN O 131 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER O 168 " --> pdb=" O MET O 200 " (cutoff:3.500A) removed outlier: 5.530A pdb=" N HIS O 264 " --> pdb=" O ASP O 197 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N VAL O 201 " --> pdb=" O PHE O 266 " (cutoff:3.500A) removed outlier: 5.009A pdb=" N VAL O 268 " --> pdb=" O VAL O 201 " (cutoff:3.500A) removed outlier: 7.048A pdb=" N PHE O 265 " --> pdb=" O SER O 371 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N SER O 371 " --> pdb=" O PHE O 265 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N THR O 312 " --> pdb=" O ASN O 370 " (cutoff:3.500A) removed outlier: 5.337A pdb=" N ASN O 348 " --> pdb=" O LEU O 311 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLY O 319 " --> pdb=" O CYS O 354 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'Q' and resid 50 through 53 removed outlier: 6.939A pdb=" N TYR Q 50 " --> pdb=" O ARG Q 62 " (cutoff:3.500A) removed outlier: 11.039A pdb=" N ILE Q 4 " --> pdb=" O VAL Q 60 " (cutoff:3.500A) removed outlier: 6.218A pdb=" N ARG Q 62 " --> pdb=" O ILE Q 4 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N HIS Q 6 " --> pdb=" O ARG Q 62 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLY Q 132 " --> pdb=" O GLU Q 3 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL Q 5 " --> pdb=" O GLY Q 132 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N GLY Q 9 " --> pdb=" O CYS Q 136 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N SER Q 138 " --> pdb=" O GLY Q 9 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N MET Q 163 " --> pdb=" O GLN Q 131 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL Q 169 " --> pdb=" O HIS Q 137 " (cutoff:3.500A) removed outlier: 5.814A pdb=" N HIS Q 264 " --> pdb=" O ASP Q 197 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N VAL Q 201 " --> pdb=" O PHE Q 266 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N VAL Q 268 " --> pdb=" O VAL Q 201 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N PHE Q 265 " --> pdb=" O SER Q 371 " (cutoff:3.500A) removed outlier: 5.096A pdb=" N SER Q 371 " --> pdb=" O PHE Q 265 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N THR Q 271 " --> pdb=" O ALA Q 365 " (cutoff:3.500A) removed outlier: 5.797A pdb=" N ASN Q 348 " --> pdb=" O LEU Q 311 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'S' and resid 50 through 53 removed outlier: 7.349A pdb=" N TYR S 50 " --> pdb=" O ARG S 62 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N ARG S 62 " --> pdb=" O TYR S 50 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N VAL S 60 " --> pdb=" O ASN S 52 " (cutoff:3.500A) removed outlier: 10.722A pdb=" N ILE S 4 " --> pdb=" O VAL S 60 " (cutoff:3.500A) removed outlier: 5.854A pdb=" N ARG S 62 " --> pdb=" O ILE S 4 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N GLY S 9 " --> pdb=" O CYS S 136 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N SER S 138 " --> pdb=" O GLY S 9 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N MET S 163 " --> pdb=" O GLN S 131 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL S 169 " --> pdb=" O HIS S 137 " (cutoff:3.500A) removed outlier: 6.001A pdb=" N HIS S 264 " --> pdb=" O ASP S 197 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL S 201 " --> pdb=" O PHE S 266 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N VAL S 268 " --> pdb=" O VAL S 201 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N PHE S 265 " --> pdb=" O SER S 371 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N SER S 371 " --> pdb=" O PHE S 265 " (cutoff:3.500A) removed outlier: 5.734A pdb=" N ASN S 348 " --> pdb=" O LEU S 311 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'W' and resid 50 through 53 removed outlier: 7.463A pdb=" N TYR W 50 " --> pdb=" O ARG W 62 " (cutoff:3.500A) removed outlier: 11.018A pdb=" N ILE W 4 " --> pdb=" O VAL W 60 " (cutoff:3.500A) removed outlier: 5.979A pdb=" N ARG W 62 " --> pdb=" O ILE W 4 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N SER W 138 " --> pdb=" O GLY W 9 " (cutoff:3.500A) removed outlier: 6.191A pdb=" N HIS W 264 " --> pdb=" O ASP W 197 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N VAL W 268 " --> pdb=" O VAL W 201 " (cutoff:3.500A) removed outlier: 7.526A pdb=" N PHE W 265 " --> pdb=" O SER W 371 " (cutoff:3.500A) removed outlier: 5.056A pdb=" N SER W 371 " --> pdb=" O PHE W 265 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N PHE W 367 " --> pdb=" O GLY W 269 " (cutoff:3.500A) removed outlier: 5.871A pdb=" N ASN W 348 " --> pdb=" O LEU W 311 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'Y' and resid 50 through 53 removed outlier: 7.279A pdb=" N TYR Y 50 " --> pdb=" O ARG Y 62 " (cutoff:3.500A) removed outlier: 11.053A pdb=" N ILE Y 4 " --> pdb=" O VAL Y 60 " (cutoff:3.500A) removed outlier: 6.076A pdb=" N ARG Y 62 " --> pdb=" O ILE Y 4 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N VAL Y 5 " --> pdb=" O GLY Y 132 " (cutoff:3.500A) removed outlier: 4.843A pdb=" N SER Y 138 " --> pdb=" O GLY Y 9 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N MET Y 163 " --> pdb=" O GLN Y 131 " (cutoff:3.500A) removed outlier: 5.531A pdb=" N HIS Y 264 " --> pdb=" O ASP Y 197 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N VAL Y 268 " --> pdb=" O VAL Y 201 " (cutoff:3.500A) removed outlier: 7.391A pdb=" N PHE Y 265 " --> pdb=" O SER Y 371 " (cutoff:3.500A) removed outlier: 5.630A pdb=" N SER Y 371 " --> pdb=" O PHE Y 265 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N PHE Y 367 " --> pdb=" O GLY Y 269 " (cutoff:3.500A) removed outlier: 5.997A pdb=" N ASN Y 348 " --> pdb=" O LEU Y 311 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'i' and resid 50 through 53 removed outlier: 7.561A pdb=" N TYR i 50 " --> pdb=" O ARG i 62 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ARG i 62 " --> pdb=" O TYR i 50 " (cutoff:3.500A) removed outlier: 11.217A pdb=" N ILE i 4 " --> pdb=" O VAL i 60 " (cutoff:3.500A) removed outlier: 6.227A pdb=" N ARG i 62 " --> pdb=" O ILE i 4 " (cutoff:3.500A) removed outlier: 4.798A pdb=" N SER i 138 " --> pdb=" O GLY i 9 " (cutoff:3.500A) removed outlier: 6.328A pdb=" N HIS i 264 " --> pdb=" O ASP i 197 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N VAL i 268 " --> pdb=" O VAL i 201 " (cutoff:3.500A) removed outlier: 7.251A pdb=" N PHE i 265 " --> pdb=" O SER i 371 " (cutoff:3.500A) removed outlier: 5.263A pdb=" N SER i 371 " --> pdb=" O PHE i 265 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N PHE i 367 " --> pdb=" O GLY i 269 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N THR i 312 " --> pdb=" O ASN i 370 " (cutoff:3.500A) removed outlier: 5.831A pdb=" N ASN i 348 " --> pdb=" O LEU i 311 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA i 313 " --> pdb=" O ASN i 348 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'k' and resid 50 through 53 removed outlier: 7.251A pdb=" N TYR k 50 " --> pdb=" O ARG k 62 " (cutoff:3.500A) removed outlier: 10.921A pdb=" N ILE k 4 " --> pdb=" O VAL k 60 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ARG k 62 " --> pdb=" O ILE k 4 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N GLY k 132 " --> pdb=" O GLU k 3 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N VAL k 5 " --> pdb=" O GLY k 132 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N SER k 138 " --> pdb=" O GLY k 9 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N VAL k 169 " --> pdb=" O HIS k 137 " (cutoff:3.500A) removed outlier: 5.672A pdb=" N HIS k 264 " --> pdb=" O ASP k 197 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N PHE k 266 " --> pdb=" O CYS k 199 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL k 201 " --> pdb=" O PHE k 266 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N VAL k 268 " --> pdb=" O VAL k 201 " (cutoff:3.500A) removed outlier: 7.094A pdb=" N PHE k 265 " --> pdb=" O SER k 371 " (cutoff:3.500A) removed outlier: 5.181A pdb=" N SER k 371 " --> pdb=" O PHE k 265 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N THR k 312 " --> pdb=" O ASN k 370 " (cutoff:3.500A) removed outlier: 5.990A pdb=" N ASN k 348 " --> pdb=" O LEU k 311 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'y' and resid 50 through 53 removed outlier: 7.113A pdb=" N TYR y 50 " --> pdb=" O ARG y 62 " (cutoff:3.500A) removed outlier: 11.396A pdb=" N ILE y 4 " --> pdb=" O VAL y 60 " (cutoff:3.500A) removed outlier: 6.264A pdb=" N ARG y 62 " --> pdb=" O ILE y 4 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N VAL y 5 " --> pdb=" O GLY y 132 " (cutoff:3.500A) removed outlier: 5.000A pdb=" N SER y 138 " --> pdb=" O GLY y 9 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N MET y 163 " --> pdb=" O GLN y 131 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N HIS y 264 " --> pdb=" O ASP y 197 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N VAL y 268 " --> pdb=" O VAL y 201 " (cutoff:3.500A) removed outlier: 7.224A pdb=" N PHE y 265 " --> pdb=" O SER y 371 " (cutoff:3.500A) removed outlier: 5.330A pdb=" N SER y 371 " --> pdb=" O PHE y 265 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N THR y 312 " --> pdb=" O ASN y 370 " (cutoff:3.500A) removed outlier: 5.554A pdb=" N ASN y 348 " --> pdb=" O LEU y 311 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain '7' and resid 53 through 56 removed outlier: 3.593A pdb=" N VAL 7 62 " --> pdb=" O SER 7 54 " (cutoff:3.500A) removed outlier: 11.315A pdb=" N VAL 7 4 " --> pdb=" O VAL 7 62 " (cutoff:3.500A) removed outlier: 6.422A pdb=" N ARG 7 64 " --> pdb=" O VAL 7 4 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLY 7 134 " --> pdb=" O GLU 7 3 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N ALA 7 140 " --> pdb=" O ILE 7 9 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N SER 7 165 " --> pdb=" O GLN 7 133 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ASN 7 139 " --> pdb=" O PHE 7 169 " (cutoff:3.500A) removed outlier: 5.653A pdb=" N HIS 7 266 " --> pdb=" O ASP 7 199 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALA 7 201 " --> pdb=" O HIS 7 266 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N SER 7 270 " --> pdb=" O MET 7 203 " (cutoff:3.500A) removed outlier: 7.064A pdb=" N PHE 7 267 " --> pdb=" O SER 7 381 " (cutoff:3.500A) removed outlier: 4.972A pdb=" N SER 7 381 " --> pdb=" O PHE 7 267 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N GLY 7 350 " --> pdb=" O MET 7 313 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N GLY 7 321 " --> pdb=" O ASN 7 356 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain '9' and resid 53 through 56 removed outlier: 10.586A pdb=" N VAL 9 4 " --> pdb=" O VAL 9 62 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N ARG 9 64 " --> pdb=" O VAL 9 4 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLY 9 134 " --> pdb=" O GLU 9 3 " (cutoff:3.500A) removed outlier: 4.898A pdb=" N ALA 9 140 " --> pdb=" O ILE 9 9 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N SER 9 165 " --> pdb=" O GLN 9 133 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ASN 9 139 " --> pdb=" O PHE 9 169 " (cutoff:3.500A) removed outlier: 5.935A pdb=" N HIS 9 266 " --> pdb=" O ASP 9 199 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ALA 9 201 " --> pdb=" O HIS 9 266 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N SER 9 270 " --> pdb=" O MET 9 203 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N PHE 9 267 " --> pdb=" O SER 9 381 " (cutoff:3.500A) removed outlier: 5.031A pdb=" N SER 9 381 " --> pdb=" O PHE 9 267 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N SER 9 379 " --> pdb=" O LEU 9 269 " (cutoff:3.500A) removed outlier: 5.829A pdb=" N GLY 9 350 " --> pdb=" O MET 9 313 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N GLY 9 321 " --> pdb=" O ASN 9 356 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'X' and resid 53 through 56 removed outlier: 4.411A pdb=" N LYS X 60 " --> pdb=" O THR X 56 " (cutoff:3.500A) removed outlier: 10.596A pdb=" N VAL X 4 " --> pdb=" O VAL X 62 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N ARG X 64 " --> pdb=" O VAL X 4 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N GLY X 134 " --> pdb=" O GLU X 3 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N ALA X 140 " --> pdb=" O ILE X 9 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N SER X 165 " --> pdb=" O GLN X 133 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N ASN X 139 " --> pdb=" O PHE X 169 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N HIS X 266 " --> pdb=" O ASP X 199 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ALA X 201 " --> pdb=" O HIS X 266 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N SER X 270 " --> pdb=" O MET X 203 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N PHE X 267 " --> pdb=" O SER X 381 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N SER X 381 " --> pdb=" O PHE X 267 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N GLY X 350 " --> pdb=" O MET X 313 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'Z' and resid 53 through 56 removed outlier: 3.556A pdb=" N VAL Z 62 " --> pdb=" O SER Z 54 " (cutoff:3.500A) removed outlier: 10.532A pdb=" N VAL Z 4 " --> pdb=" O VAL Z 62 " (cutoff:3.500A) removed outlier: 5.871A pdb=" N ARG Z 64 " --> pdb=" O VAL Z 4 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLY Z 134 " --> pdb=" O GLU Z 3 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ILE Z 5 " --> pdb=" O GLY Z 134 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N ALA Z 140 " --> pdb=" O ILE Z 9 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N SER Z 165 " --> pdb=" O GLN Z 133 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ASN Z 139 " --> pdb=" O PHE Z 169 " (cutoff:3.500A) removed outlier: 6.177A pdb=" N HIS Z 266 " --> pdb=" O ASP Z 199 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N ALA Z 201 " --> pdb=" O HIS Z 266 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N SER Z 270 " --> pdb=" O MET Z 203 " (cutoff:3.500A) removed outlier: 7.362A pdb=" N PHE Z 267 " --> pdb=" O SER Z 381 " (cutoff:3.500A) removed outlier: 5.103A pdb=" N SER Z 381 " --> pdb=" O PHE Z 267 " (cutoff:3.500A) removed outlier: 5.575A pdb=" N GLY Z 350 " --> pdb=" O MET Z 313 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'j' and resid 53 through 56 removed outlier: 10.906A pdb=" N VAL j 4 " --> pdb=" O VAL j 62 " (cutoff:3.500A) removed outlier: 6.422A pdb=" N ARG j 64 " --> pdb=" O VAL j 4 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLY j 134 " --> pdb=" O GLU j 3 " (cutoff:3.500A) removed outlier: 5.057A pdb=" N ALA j 140 " --> pdb=" O ILE j 9 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N SER j 165 " --> pdb=" O GLN j 133 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ASN j 139 " --> pdb=" O PHE j 169 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N HIS j 266 " --> pdb=" O ASP j 199 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ALA j 201 " --> pdb=" O HIS j 266 " (cutoff:3.500A) removed outlier: 4.719A pdb=" N SER j 270 " --> pdb=" O MET j 203 " (cutoff:3.500A) removed outlier: 7.017A pdb=" N PHE j 267 " --> pdb=" O SER j 381 " (cutoff:3.500A) removed outlier: 4.592A pdb=" N SER j 381 " --> pdb=" O PHE j 267 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N GLY j 350 " --> pdb=" O MET j 313 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N GLY j 321 " --> pdb=" O ASN j 356 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 't' and resid 53 through 56 removed outlier: 3.500A pdb=" N VAL t 62 " --> pdb=" O SER t 54 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N LYS t 60 " --> pdb=" O THR t 56 " (cutoff:3.500A) removed outlier: 10.711A pdb=" N VAL t 4 " --> pdb=" O VAL t 62 " (cutoff:3.500A) removed outlier: 6.087A pdb=" N ARG t 64 " --> pdb=" O VAL t 4 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLY t 134 " --> pdb=" O GLU t 3 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N ALA t 140 " --> pdb=" O ILE t 9 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N SER t 165 " --> pdb=" O GLN t 133 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ASN t 139 " --> pdb=" O PHE t 169 " (cutoff:3.500A) removed outlier: 5.907A pdb=" N HIS t 266 " --> pdb=" O ASP t 199 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N SER t 270 " --> pdb=" O MET t 203 " (cutoff:3.500A) removed outlier: 7.567A pdb=" N PHE t 267 " --> pdb=" O SER t 381 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N SER t 381 " --> pdb=" O PHE t 267 " (cutoff:3.500A) removed outlier: 5.647A pdb=" N GLY t 350 " --> pdb=" O MET t 313 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'z' and resid 53 through 56 removed outlier: 3.730A pdb=" N LYS z 60 " --> pdb=" O THR z 56 " (cutoff:3.500A) removed outlier: 11.025A pdb=" N VAL z 4 " --> pdb=" O VAL z 62 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N ARG z 64 " --> pdb=" O VAL z 4 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N ALA z 140 " --> pdb=" O ILE z 9 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N SER z 165 " --> pdb=" O GLN z 133 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ASN z 139 " --> pdb=" O PHE z 169 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N VAL z 200 " --> pdb=" O LYS z 166 " (cutoff:3.500A) removed outlier: 5.568A pdb=" N HIS z 266 " --> pdb=" O ASP z 199 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ALA z 201 " --> pdb=" O HIS z 266 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N MET z 203 " --> pdb=" O MET z 268 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N SER z 270 " --> pdb=" O MET z 203 " (cutoff:3.500A) removed outlier: 7.008A pdb=" N PHE z 267 " --> pdb=" O SER z 381 " (cutoff:3.500A) removed outlier: 5.069A pdb=" N SER z 381 " --> pdb=" O PHE z 267 " (cutoff:3.500A) removed outlier: 5.676A pdb=" N GLY z 350 " --> pdb=" O MET z 313 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N GLY z 321 " --> pdb=" O ASN z 356 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'D' and resid 5 through 9 removed outlier: 3.901A pdb=" N VAL D 62 " --> pdb=" O SER D 54 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N PHE D 52 " --> pdb=" O ARG D 64 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'D' and resid 134 through 140 removed outlier: 3.628A pdb=" N ASN D 139 " --> pdb=" O PHE D 169 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N VAL D 200 " --> pdb=" O LYS D 166 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'D' and resid 268 through 273 Processing sheet with id= 25, first strand: chain 'D' and resid 66 through 70 Processing sheet with id= 26, first strand: chain 'H' and resid 5 through 9 removed outlier: 7.014A pdb=" N PHE H 52 " --> pdb=" O ARG H 64 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'H' and resid 134 through 140 removed outlier: 3.696A pdb=" N ASN H 139 " --> pdb=" O PHE H 169 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'H' and resid 268 through 273 removed outlier: 3.640A pdb=" N ALA H 314 " --> pdb=" O ASN H 380 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'H' and resid 66 through 70 Processing sheet with id= 30, first strand: chain 'J' and resid 5 through 9 removed outlier: 7.252A pdb=" N PHE J 52 " --> pdb=" O ARG J 64 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'J' and resid 134 through 140 removed outlier: 3.620A pdb=" N ASN J 139 " --> pdb=" O PHE J 169 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'J' and resid 268 through 273 removed outlier: 4.159A pdb=" N SER J 379 " --> pdb=" O LEU J 269 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA J 374 " --> pdb=" O ARG J 320 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ALA J 314 " --> pdb=" O ASN J 380 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'J' and resid 66 through 70 Processing sheet with id= 34, first strand: chain 'L' and resid 5 through 9 removed outlier: 7.443A pdb=" N PHE L 52 " --> pdb=" O ARG L 64 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'L' and resid 134 through 140 removed outlier: 3.580A pdb=" N ASN L 139 " --> pdb=" O PHE L 169 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'L' and resid 268 through 273 Processing sheet with id= 37, first strand: chain 'L' and resid 66 through 70 Processing sheet with id= 38, first strand: chain 'P' and resid 5 through 9 removed outlier: 3.782A pdb=" N VAL P 62 " --> pdb=" O SER P 54 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER P 54 " --> pdb=" O VAL P 62 " (cutoff:3.500A) removed outlier: 7.247A pdb=" N PHE P 52 " --> pdb=" O ARG P 64 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'P' and resid 134 through 140 Processing sheet with id= 40, first strand: chain 'P' and resid 268 through 273 removed outlier: 4.036A pdb=" N ALA P 374 " --> pdb=" O ARG P 320 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'P' and resid 66 through 70 removed outlier: 3.683A pdb=" N PHE P 67 " --> pdb=" O GLN P 91 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'R' and resid 5 through 9 removed outlier: 7.409A pdb=" N PHE R 52 " --> pdb=" O ARG R 64 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'R' and resid 134 through 140 removed outlier: 3.585A pdb=" N ASN R 139 " --> pdb=" O PHE R 169 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'R' and resid 268 through 273 removed outlier: 3.614A pdb=" N ALA R 374 " --> pdb=" O ARG R 320 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N CYS R 316 " --> pdb=" O ILE R 378 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ASN R 356 " --> pdb=" O TYR R 319 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'R' and resid 66 through 70 Processing sheet with id= 46, first strand: chain 'T' and resid 5 through 9 removed outlier: 3.969A pdb=" N SER T 6 " --> pdb=" O ARG T 64 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N PHE T 52 " --> pdb=" O ARG T 64 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'T' and resid 134 through 140 removed outlier: 3.624A pdb=" N THR T 170 " --> pdb=" O VAL T 202 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'T' and resid 268 through 273 removed outlier: 3.695A pdb=" N ALA T 273 " --> pdb=" O VAL T 375 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ALA T 374 " --> pdb=" O ARG T 320 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'T' and resid 66 through 70 Processing sheet with id= 50, first strand: chain 'a' and resid 11 through 15 removed outlier: 5.005A pdb=" N PHE a 75 " --> pdb=" O ASP a 14 " (cutoff:3.500A) removed outlier: 6.077A pdb=" N HIS a 74 " --> pdb=" O LYS a 89 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'b' and resid 11 through 15 removed outlier: 4.039A pdb=" N PHE b 75 " --> pdb=" O ASP b 14 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N HIS b 74 " --> pdb=" O LYS b 89 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LYS b 89 " --> pdb=" O HIS b 74 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'c' and resid 11 through 15 removed outlier: 3.627A pdb=" N ASN c 12 " --> pdb=" O TYR c 77 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N PHE c 75 " --> pdb=" O ASP c 14 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N HIS c 74 " --> pdb=" O LYS c 89 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'd' and resid 11 through 15 removed outlier: 6.756A pdb=" N HIS d 74 " --> pdb=" O LYS d 89 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'e' and resid 11 through 15 removed outlier: 5.375A pdb=" N PHE e 75 " --> pdb=" O ASP e 14 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N HIS e 74 " --> pdb=" O LYS e 89 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'f' and resid 11 through 15 removed outlier: 6.108A pdb=" N HIS f 74 " --> pdb=" O LYS f 89 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'g' and resid 11 through 15 removed outlier: 3.581A pdb=" N TYR g 77 " --> pdb=" O ASN g 12 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N PHE g 75 " --> pdb=" O ASP g 14 " (cutoff:3.500A) removed outlier: 7.592A pdb=" N HIS g 74 " --> pdb=" O LYS g 89 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N LYS g 89 " --> pdb=" O HIS g 74 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'h' and resid 11 through 15 removed outlier: 6.642A pdb=" N HIS h 74 " --> pdb=" O LYS h 89 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N LYS h 89 " --> pdb=" O HIS h 74 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'p' and resid 11 through 15 removed outlier: 5.421A pdb=" N HIS p 74 " --> pdb=" O LYS p 89 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'r' and resid 11 through 15 removed outlier: 5.660A pdb=" N HIS r 74 " --> pdb=" O LYS r 89 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'o' and resid 56 through 61 removed outlier: 4.398A pdb=" N LYS o 89 " --> pdb=" O HIS o 74 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N HIS o 74 " --> pdb=" O LYS o 89 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'q' and resid 56 through 61 Processing sheet with id= 62, first strand: chain 'l' and resid 17 through 22 removed outlier: 3.942A pdb=" N THR l 50 " --> pdb=" O LEU l 21 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N ARG l 79 " --> pdb=" O LEU l 49 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ALA l 107 " --> pdb=" O LEU l 78 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N GLU l 138 " --> pdb=" O LEU l 106 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'l' and resid 165 through 168 removed outlier: 3.689A pdb=" N THR l 227 " --> pdb=" O LEU l 196 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N LEU l 198 " --> pdb=" O THR l 227 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'l' and resid 254 through 258 removed outlier: 4.321A pdb=" N TRP l 286 " --> pdb=" O LEU l 257 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASP l 313 " --> pdb=" O LEU l 283 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N LEU l 285 " --> pdb=" O ASP l 313 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'l' and resid 314 through 320 removed outlier: 3.800A pdb=" N VAL l 319 " --> pdb=" O VAL l 323 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL l 323 " --> pdb=" O VAL l 319 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'm' and resid 45 through 49 removed outlier: 5.195A pdb=" N ARG m 96 " --> pdb=" O PHE m 113 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLU m 100 " --> pdb=" O HIS m 109 " (cutoff:3.500A) removed outlier: 5.716A pdb=" N HIS m 109 " --> pdb=" O GLU m 100 " (cutoff:3.500A) removed outlier: 5.119A pdb=" N ASP m 118 " --> pdb=" O ALA m 114 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'm' and resid 131 through 134 removed outlier: 6.376A pdb=" N ASP m 171 " --> pdb=" O TYR m 167 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL m 200 " --> pdb=" O CYS m 208 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N CYS m 208 " --> pdb=" O VAL m 200 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'u' and resid 10 through 13 removed outlier: 3.557A pdb=" N CYS u 12 " --> pdb=" O LEU u 106 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N THR u 108 " --> pdb=" O CYS u 12 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'u' and resid 17 through 21 removed outlier: 5.842A pdb=" N GLY u 17 " --> pdb=" O SER u 35 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N SER u 35 " --> pdb=" O GLY u 17 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N VAL u 37 " --> pdb=" O ARG u 70 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'u' and resid 151 through 156 Processing sheet with id= 71, first strand: chain 'u' and resid 240 through 244 removed outlier: 4.851A pdb=" N GLN u 248 " --> pdb=" O LEU u 244 " (cutoff:3.500A) 7796 hydrogen bonds defined for protein. 23235 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: 73.86 Time building geometry restraints manager: 47.04 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 33507 1.33 - 1.45: 26624 1.45 - 1.57: 74519 1.57 - 1.70: 118 1.70 - 1.82: 1389 Bond restraints: 136157 Sorted by residual: bond pdb=" C4 ATP u 401 " pdb=" C5 ATP u 401 " ideal model delta sigma weight residual 1.388 1.468 -0.080 1.00e-02 1.00e+04 6.46e+01 bond pdb=" C5 ATP u 401 " pdb=" C6 ATP u 401 " ideal model delta sigma weight residual 1.409 1.480 -0.071 1.00e-02 1.00e+04 4.98e+01 bond pdb=" C8 ATP u 401 " pdb=" N7 ATP u 401 " ideal model delta sigma weight residual 1.310 1.357 -0.047 1.00e-02 1.00e+04 2.23e+01 bond pdb=" C5 ATP u 401 " pdb=" N7 ATP u 401 " ideal model delta sigma weight residual 1.387 1.344 0.043 1.00e-02 1.00e+04 1.82e+01 bond pdb=" C4 ATP u 401 " pdb=" N9 ATP u 401 " ideal model delta sigma weight residual 1.374 1.332 0.042 1.00e-02 1.00e+04 1.78e+01 ... (remaining 136152 not shown) Histogram of bond angle deviations from ideal: 95.05 - 103.47: 1713 103.47 - 111.88: 64672 111.88 - 120.30: 63884 120.30 - 128.72: 53263 128.72 - 137.14: 874 Bond angle restraints: 184406 Sorted by residual: angle pdb=" PB ATP u 401 " pdb=" O3B ATP u 401 " pdb=" PG ATP u 401 " ideal model delta sigma weight residual 139.87 122.20 17.67 1.00e+00 1.00e+00 3.12e+02 angle pdb=" PA ATP u 401 " pdb=" O3A ATP u 401 " pdb=" PB ATP u 401 " ideal model delta sigma weight residual 136.83 121.00 15.83 1.00e+00 1.00e+00 2.51e+02 angle pdb=" C5 ATP u 401 " pdb=" C4 ATP u 401 " pdb=" N3 ATP u 401 " ideal model delta sigma weight residual 126.80 118.70 8.10 1.00e+00 1.00e+00 6.57e+01 angle pdb=" N3 ATP u 401 " pdb=" C4 ATP u 401 " pdb=" N9 ATP u 401 " ideal model delta sigma weight residual 127.04 134.97 -7.93 1.15e+00 7.59e-01 4.77e+01 angle pdb=" C GLU v 140 " pdb=" N MET v 141 " pdb=" CA MET v 141 " ideal model delta sigma weight residual 121.14 111.62 9.52 1.75e+00 3.27e-01 2.96e+01 ... (remaining 184401 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.75: 80191 35.75 - 71.49: 1344 71.49 - 107.24: 138 107.24 - 142.99: 24 142.99 - 178.74: 13 Dihedral angle restraints: 81710 sinusoidal: 32557 harmonic: 49153 Sorted by residual: dihedral pdb=" C8 GTP J 501 " pdb=" C1' GTP J 501 " pdb=" N9 GTP J 501 " pdb=" O4' GTP J 501 " ideal model delta sinusoidal sigma weight residual 104.59 -74.14 178.74 1 2.00e+01 2.50e-03 4.80e+01 dihedral pdb=" C5' GTP D 501 " pdb=" O5' GTP D 501 " pdb=" PA GTP D 501 " pdb=" O3A GTP D 501 " ideal model delta sinusoidal sigma weight residual 69.27 -109.36 178.63 1 2.00e+01 2.50e-03 4.80e+01 dihedral pdb=" C5' GTP j 501 " pdb=" O5' GTP j 501 " pdb=" PA GTP j 501 " pdb=" O3A GTP j 501 " ideal model delta sinusoidal sigma weight residual 69.27 -112.35 -178.38 1 2.00e+01 2.50e-03 4.80e+01 ... (remaining 81707 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.104: 19671 0.104 - 0.208: 657 0.208 - 0.312: 8 0.312 - 0.416: 1 0.416 - 0.520: 4 Chirality restraints: 20341 Sorted by residual: chirality pdb=" CB ILE 4 446 " pdb=" CA ILE 4 446 " pdb=" CG1 ILE 4 446 " pdb=" CG2 ILE 4 446 " both_signs ideal model delta sigma weight residual False 2.64 2.12 0.52 2.00e-01 2.50e+01 6.76e+00 chirality pdb=" CA GLU 2 291 " pdb=" N GLU 2 291 " pdb=" C GLU 2 291 " pdb=" CB GLU 2 291 " both_signs ideal model delta sigma weight residual False 2.51 1.99 0.52 2.00e-01 2.50e+01 6.69e+00 chirality pdb=" CA TRP 2 292 " pdb=" N TRP 2 292 " pdb=" C TRP 2 292 " pdb=" CB TRP 2 292 " both_signs ideal model delta sigma weight residual False 2.51 2.96 -0.45 2.00e-01 2.50e+01 5.05e+00 ... (remaining 20338 not shown) Planarity restraints: 24010 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ILE 4 446 " 0.070 5.00e-02 4.00e+02 1.05e-01 1.76e+01 pdb=" N PRO 4 447 " -0.182 5.00e-02 4.00e+02 pdb=" CA PRO 4 447 " 0.055 5.00e-02 4.00e+02 pdb=" CD PRO 4 447 " 0.058 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL H 363 " 0.068 5.00e-02 4.00e+02 1.00e-01 1.61e+01 pdb=" N PRO H 364 " -0.173 5.00e-02 4.00e+02 pdb=" CA PRO H 364 " 0.051 5.00e-02 4.00e+02 pdb=" CD PRO H 364 " 0.054 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB TRP k 397 " -0.033 2.00e-02 2.50e+03 2.32e-02 1.34e+01 pdb=" CG TRP k 397 " 0.059 2.00e-02 2.50e+03 pdb=" CD1 TRP k 397 " -0.023 2.00e-02 2.50e+03 pdb=" CD2 TRP k 397 " 0.003 2.00e-02 2.50e+03 pdb=" NE1 TRP k 397 " -0.001 2.00e-02 2.50e+03 pdb=" CE2 TRP k 397 " 0.006 2.00e-02 2.50e+03 pdb=" CE3 TRP k 397 " 0.004 2.00e-02 2.50e+03 pdb=" CZ2 TRP k 397 " -0.002 2.00e-02 2.50e+03 pdb=" CZ3 TRP k 397 " -0.002 2.00e-02 2.50e+03 pdb=" CH2 TRP k 397 " -0.013 2.00e-02 2.50e+03 ... (remaining 24007 not shown) Histogram of nonbonded interaction distances: 1.92 - 2.52: 1162 2.52 - 3.11: 103776 3.11 - 3.71: 214316 3.71 - 4.30: 288515 4.30 - 4.90: 485541 Nonbonded interactions: 1093310 Sorted by model distance: nonbonded pdb=" O1G GTP H 501 " pdb="MG MG H 502 " model vdw 1.923 2.170 nonbonded pdb=" O1G GTP R 501 " pdb="MG MG R 502 " model vdw 1.939 2.170 nonbonded pdb=" O3B GTP Z 501 " pdb="MG MG Z 502 " model vdw 1.942 2.170 nonbonded pdb=" O1G GTP L 501 " pdb="MG MG L 502 " model vdw 1.944 2.170 nonbonded pdb=" O3G GTP P 501 " pdb="MG MG P 502 " model vdw 1.947 2.170 ... (remaining 1093305 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain '0' and (resid 294 through 389 or resid 401 through 458)) selection = chain '4' } ncs_group { reference = (chain '6' and resid 1 through 426) selection = (chain '8' and resid 1 through 426) selection = (chain 'C' and resid 1 through 426) selection = (chain 'G' and resid 1 through 426) selection = (chain 'I' and resid 1 through 426) selection = (chain 'K' and resid 1 through 426) selection = (chain 'O' and resid 1 through 426) selection = (chain 'Q' and resid 1 through 426) selection = (chain 'S' and resid 1 through 426) selection = (chain 'W' and resid 1 through 426) selection = (chain 'Y' and resid 1 through 426) selection = (chain 'i' and resid 1 through 426) selection = (chain 'k' and resid 1 through 426) selection = (chain 'y' and resid 1 through 426) } ncs_group { reference = (chain '7' and resid 2 through 437) selection = (chain '9' and resid 2 through 437) selection = (chain 'D' and (resid 2 through 37 or resid 47 through 437)) selection = (chain 'H' and (resid 2 through 37 or resid 47 through 437)) selection = (chain 'J' and (resid 2 through 37 or resid 47 through 437)) selection = (chain 'L' and (resid 2 through 37 or resid 47 through 437)) selection = (chain 'P' and (resid 2 through 37 or resid 47 through 437)) selection = (chain 'R' and (resid 2 through 37 or resid 47 through 437)) selection = (chain 'T' and (resid 2 through 37 or resid 47 through 437)) selection = (chain 'X' and resid 2 through 437) selection = (chain 'Z' and resid 2 through 437) selection = (chain 'j' and resid 2 through 437) selection = (chain 't' and resid 2 through 437) selection = (chain 'z' and resid 2 through 437) } ncs_group { reference = (chain 'M' and resid 8 through 47) selection = chain 'N' } ncs_group { reference = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' } ncs_group { reference = (chain 'v' and (resid 78 through 96 or resid 106 through 229)) selection = chain 'w' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 29.220 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.170 Extract box with map and model: 106.230 Check model and map are aligned: 1.480 Set scattering table: 1.020 Process input model: 327.300 Find NCS groups from input model: 10.460 Set up NCS constraints: 1.190 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:2.590 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 479.700 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6964 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 0.115 136157 Z= 0.260 Angle : 0.701 17.668 184406 Z= 0.391 Chirality : 0.046 0.520 20341 Planarity : 0.004 0.105 24010 Dihedral : 15.003 178.737 50080 Min Nonbonded Distance : 1.923 Molprobity Statistics. All-atom Clashscore : 14.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.80 % Favored : 94.20 % Rotamer: Outliers : 0.04 % Allowed : 0.48 % Favored : 99.48 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 4.31 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.77 (0.07), residues: 16794 helix: 0.79 (0.06), residues: 8355 sheet: -1.07 (0.12), residues: 2019 loop : -2.08 (0.07), residues: 6420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.059 0.002 TRP k 397 HIS 0.018 0.001 HIS v 216 PHE 0.033 0.002 PHE L 52 TYR 0.049 0.002 TYR L 24 ARG 0.031 0.001 ARG 0 404 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33588 Ramachandran restraints generated. 16794 Oldfield, 0 Emsley, 16794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33588 Ramachandran restraints generated. 16794 Oldfield, 0 Emsley, 16794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1937 residues out of total 14384 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 1931 time to evaluate : 11.734 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: 0 315 ASN cc_start: 0.6584 (m-40) cc_final: 0.6238 (m-40) REVERT: 4 339 THR cc_start: 0.7905 (p) cc_final: 0.7700 (p) REVERT: 6 103 LYS cc_start: 0.7832 (mmtt) cc_final: 0.7581 (mmtm) REVERT: 6 190 HIS cc_start: 0.7767 (t-170) cc_final: 0.7435 (t-170) REVERT: 6 301 CYS cc_start: 0.6800 (t) cc_final: 0.6515 (t) REVERT: 7 339 ARG cc_start: 0.7420 (mmp80) cc_final: 0.7217 (mmp80) REVERT: 7 397 LEU cc_start: 0.7561 (mt) cc_final: 0.7339 (mt) REVERT: 8 73 MET cc_start: 0.8467 (mmp) cc_final: 0.8178 (mmt) REVERT: 8 159 TYR cc_start: 0.8143 (m-80) cc_final: 0.7886 (m-80) REVERT: 8 406 MET cc_start: 0.7215 (ppp) cc_final: 0.6676 (ppp) REVERT: 9 155 GLU cc_start: 0.8195 (tt0) cc_final: 0.7654 (tm-30) REVERT: 9 254 GLU cc_start: 0.6969 (mm-30) cc_final: 0.6403 (mm-30) REVERT: 9 429 GLU cc_start: 0.6801 (tm-30) cc_final: 0.6293 (tm-30) REVERT: B 73 VAL cc_start: 0.5095 (t) cc_final: 0.4756 (t) REVERT: B 155 MET cc_start: 0.7100 (tpp) cc_final: 0.6595 (tpp) REVERT: C 177 ASP cc_start: 0.7500 (t70) cc_final: 0.7021 (t0) REVERT: D 119 LEU cc_start: 0.7491 (pp) cc_final: 0.7170 (tt) REVERT: D 413 MET cc_start: 0.8494 (mmp) cc_final: 0.8292 (mmm) REVERT: F 98 ASP cc_start: 0.5103 (m-30) cc_final: 0.4840 (m-30) REVERT: G 118 ASP cc_start: 0.7260 (m-30) cc_final: 0.7006 (m-30) REVERT: G 328 GLU cc_start: 0.7610 (tp30) cc_final: 0.7259 (tp30) REVERT: H 24 TYR cc_start: 0.7603 (m-10) cc_final: 0.7119 (m-10) REVERT: H 301 MET cc_start: 0.7566 (mmt) cc_final: 0.7119 (mmt) REVERT: I 73 MET cc_start: 0.7990 (mpp) cc_final: 0.7533 (mpp) REVERT: I 161 ASP cc_start: 0.7827 (p0) cc_final: 0.7176 (p0) REVERT: I 213 ARG cc_start: 0.7589 (ttm110) cc_final: 0.7386 (ttm110) REVERT: I 325 GLU cc_start: 0.6669 (tp30) cc_final: 0.6458 (tp30) REVERT: I 363 MET cc_start: 0.7044 (ptp) cc_final: 0.6797 (ptm) REVERT: J 211 ASP cc_start: 0.8053 (t0) cc_final: 0.7766 (t0) REVERT: J 345 ASP cc_start: 0.7600 (p0) cc_final: 0.7364 (p0) REVERT: K 337 ASN cc_start: 0.7301 (m110) cc_final: 0.6954 (m110) REVERT: L 356 ASN cc_start: 0.7115 (t0) cc_final: 0.6782 (t0) REVERT: O 66 MET cc_start: 0.6987 (tmm) cc_final: 0.6786 (tmm) REVERT: O 217 LEU cc_start: 0.7579 (mp) cc_final: 0.7283 (mt) REVERT: P 123 ARG cc_start: 0.7216 (ttt180) cc_final: 0.6998 (ttm170) REVERT: P 233 GLN cc_start: 0.8010 (mm-40) cc_final: 0.7795 (mm-40) REVERT: P 377 MET cc_start: 0.7782 (tmm) cc_final: 0.7166 (tmm) REVERT: Q 131 GLN cc_start: 0.6059 (tp-100) cc_final: 0.4610 (tp-100) REVERT: Q 299 MET cc_start: 0.6923 (mmp) cc_final: 0.6617 (mmt) REVERT: R 77 GLU cc_start: 0.6630 (tm-30) cc_final: 0.6398 (tm-30) REVERT: R 183 GLU cc_start: 0.6496 (pm20) cc_final: 0.6201 (pm20) REVERT: T 302 MET cc_start: 0.7758 (mmp) cc_final: 0.7329 (mmp) REVERT: T 431 ASP cc_start: 0.7987 (m-30) cc_final: 0.7564 (m-30) REVERT: W 66 MET cc_start: 0.7208 (tmm) cc_final: 0.6903 (tmm) REVERT: X 218 ASP cc_start: 0.7238 (t70) cc_final: 0.6975 (t70) REVERT: X 297 GLU cc_start: 0.7836 (tm-30) cc_final: 0.7580 (tt0) REVERT: X 367 ASP cc_start: 0.6688 (p0) cc_final: 0.6433 (p0) REVERT: X 377 MET cc_start: 0.8101 (tmm) cc_final: 0.7883 (tmm) REVERT: Y 112 LEU cc_start: 0.8562 (tp) cc_final: 0.8236 (tt) REVERT: Z 276 ILE cc_start: 0.9014 (tt) cc_final: 0.8775 (mt) REVERT: i 416 ASN cc_start: 0.7872 (t0) cc_final: 0.7586 (m110) REVERT: j 377 MET cc_start: 0.7379 (tmm) cc_final: 0.7037 (tmm) REVERT: k 236 ILE cc_start: 0.8588 (mm) cc_final: 0.8272 (mm) REVERT: k 356 ILE cc_start: 0.8781 (mm) cc_final: 0.8557 (mp) REVERT: l 139 ASP cc_start: 0.8021 (t70) cc_final: 0.7764 (t0) REVERT: t 318 MET cc_start: 0.7223 (mpp) cc_final: 0.6911 (mpp) REVERT: u 229 MET cc_start: 0.2666 (mmp) cc_final: 0.2295 (mmp) REVERT: x 293 ARG cc_start: 0.7506 (mpt180) cc_final: 0.7288 (mpt180) REVERT: x 377 TYR cc_start: 0.7216 (m-80) cc_final: 0.7013 (m-80) REVERT: y 406 MET cc_start: 0.6639 (tmm) cc_final: 0.6296 (tpp) REVERT: z 22 GLU cc_start: 0.7936 (pp20) cc_final: 0.7701 (pp20) outliers start: 6 outliers final: 1 residues processed: 1936 average time/residue: 1.1256 time to fit residues: 3871.9255 Evaluate side-chains 1596 residues out of total 14384 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1595 time to evaluate : 11.539 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain k residue 227 HIS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1672 random chunks: chunk 1411 optimal weight: 0.5980 chunk 1267 optimal weight: 2.9990 chunk 703 optimal weight: 0.0980 chunk 432 optimal weight: 0.9990 chunk 854 optimal weight: 0.8980 chunk 677 optimal weight: 0.8980 chunk 1310 optimal weight: 0.6980 chunk 507 optimal weight: 4.9990 chunk 796 optimal weight: 0.4980 chunk 975 optimal weight: 0.9990 chunk 1518 optimal weight: 2.9990 overall best weight: 0.5580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0 430 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 342 ASN 2 288 ASN 2 495 GLN ** 4 319 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 245 GLN ** 8 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 256 GLN A 58 ASN B 88 ASN ** C 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 204 ASN D 11 GLN D 128 ASN ** E 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 416 ASN ** K 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 99 ASN ** O 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 206 ASN P 258 ASN P 358 GLN ** Q 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 337 ASN ** R 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 105 HIS W 226 ASN X 329 ASN ** Y 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 258 ASN ** d 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 52 HIS ** h 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 227 HIS ** j 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 233 GLN ** k 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 190 HIS ** l 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 502 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 31 GLN ** t 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 163 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 265 ASN u 267 ASN y 227 HIS ** y 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 293 ASN Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6955 moved from start: 0.0720 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 136157 Z= 0.198 Angle : 0.608 10.656 184406 Z= 0.310 Chirality : 0.043 0.360 20341 Planarity : 0.004 0.069 24010 Dihedral : 8.655 178.763 18802 Min Nonbonded Distance : 1.893 Molprobity Statistics. All-atom Clashscore : 13.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.90 % Favored : 95.10 % Rotamer: Outliers : 1.05 % Allowed : 8.52 % Favored : 90.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.31 % 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: -0.53 (0.07), residues: 16794 helix: 1.02 (0.06), residues: 8326 sheet: -0.94 (0.12), residues: 2031 loop : -2.00 (0.08), residues: 6437 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP k 397 HIS 0.027 0.001 HIS w 216 PHE 0.024 0.001 PHE F 193 TYR 0.028 0.001 TYR m 70 ARG 0.016 0.000 ARG 0 318 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33588 Ramachandran restraints generated. 16794 Oldfield, 0 Emsley, 16794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33588 Ramachandran restraints generated. 16794 Oldfield, 0 Emsley, 16794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1892 residues out of total 14384 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 148 poor density : 1744 time to evaluate : 11.611 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: 4 447 PRO cc_start: 0.6399 (Cg_endo) cc_final: 0.6131 (Cg_exo) REVERT: 6 66 MET cc_start: 0.7522 (ppp) cc_final: 0.6931 (ppp) REVERT: 6 103 LYS cc_start: 0.7819 (mmtt) cc_final: 0.7606 (mmtm) REVERT: 6 301 CYS cc_start: 0.6630 (t) cc_final: 0.6353 (t) REVERT: 7 120 ASP cc_start: 0.7790 (m-30) cc_final: 0.7546 (m-30) REVERT: 7 397 LEU cc_start: 0.7485 (mt) cc_final: 0.7222 (mt) REVERT: 8 73 MET cc_start: 0.8386 (mmp) cc_final: 0.8021 (mmp) REVERT: 8 406 MET cc_start: 0.7000 (ppp) cc_final: 0.6600 (ppp) REVERT: 9 155 GLU cc_start: 0.8207 (tt0) cc_final: 0.7592 (tm-30) REVERT: 9 429 GLU cc_start: 0.6647 (tm-30) cc_final: 0.6101 (tm-30) REVERT: A 606 MET cc_start: 0.6740 (tmm) cc_final: 0.6535 (tmm) REVERT: B 73 VAL cc_start: 0.5089 (t) cc_final: 0.4741 (t) REVERT: B 155 MET cc_start: 0.6760 (tpp) cc_final: 0.6540 (tpp) REVERT: C 164 MET cc_start: 0.7209 (mtm) cc_final: 0.6676 (ttp) REVERT: C 177 ASP cc_start: 0.7510 (t70) cc_final: 0.7005 (t0) REVERT: C 198 GLU cc_start: 0.7186 (pm20) cc_final: 0.6978 (pm20) REVERT: D 119 LEU cc_start: 0.7569 (pp) cc_final: 0.7039 (tt) REVERT: G 26 ASP cc_start: 0.8018 (t70) cc_final: 0.7676 (t0) REVERT: G 114 ASP cc_start: 0.7668 (m-30) cc_final: 0.7148 (m-30) REVERT: G 328 GLU cc_start: 0.7686 (tp30) cc_final: 0.7381 (tp30) REVERT: H 24 TYR cc_start: 0.7664 (m-10) cc_final: 0.7219 (m-10) REVERT: H 172 TYR cc_start: 0.7181 (OUTLIER) cc_final: 0.6321 (t80) REVERT: H 301 MET cc_start: 0.7528 (mmt) cc_final: 0.7246 (mmt) REVERT: I 161 ASP cc_start: 0.7870 (p0) cc_final: 0.7240 (p0) REVERT: I 325 GLU cc_start: 0.6670 (tp30) cc_final: 0.6284 (tp30) REVERT: I 328 GLU cc_start: 0.7501 (pt0) cc_final: 0.7172 (pt0) REVERT: I 329 GLN cc_start: 0.7669 (OUTLIER) cc_final: 0.7382 (tp40) REVERT: I 363 MET cc_start: 0.6992 (ptp) cc_final: 0.6784 (ptm) REVERT: J 211 ASP cc_start: 0.8060 (t0) cc_final: 0.7672 (t0) REVERT: K 337 ASN cc_start: 0.7313 (m110) cc_final: 0.7101 (m110) REVERT: K 406 MET cc_start: 0.7062 (mpp) cc_final: 0.6634 (mmm) REVERT: L 24 TYR cc_start: 0.7710 (m-10) cc_final: 0.7143 (m-10) REVERT: L 302 MET cc_start: 0.8468 (OUTLIER) cc_final: 0.8135 (mmp) REVERT: L 356 ASN cc_start: 0.7115 (t0) cc_final: 0.6780 (t0) REVERT: O 66 MET cc_start: 0.7507 (tmm) cc_final: 0.7032 (tmm) REVERT: O 321 MET cc_start: 0.8105 (OUTLIER) cc_final: 0.7694 (ptt) REVERT: P 123 ARG cc_start: 0.7199 (ttt180) cc_final: 0.6924 (ttm170) REVERT: P 198 THR cc_start: 0.8666 (m) cc_final: 0.8457 (t) REVERT: P 377 MET cc_start: 0.7778 (tmm) cc_final: 0.7256 (tmm) REVERT: Q 55 THR cc_start: 0.7688 (OUTLIER) cc_final: 0.7392 (p) REVERT: Q 131 GLN cc_start: 0.5733 (tp-100) cc_final: 0.5297 (tp-100) REVERT: Q 197 ASP cc_start: 0.8099 (t0) cc_final: 0.7691 (t0) REVERT: Q 328 GLU cc_start: 0.7283 (pt0) cc_final: 0.6887 (pt0) REVERT: R 183 GLU cc_start: 0.6642 (pm20) cc_final: 0.6254 (pm20) REVERT: S 31 ASP cc_start: 0.7635 (p0) cc_final: 0.7364 (p0) REVERT: S 168 SER cc_start: 0.8724 (m) cc_final: 0.8183 (p) REVERT: S 268 VAL cc_start: 0.8495 (OUTLIER) cc_final: 0.8138 (p) REVERT: T 302 MET cc_start: 0.7804 (mmp) cc_final: 0.7365 (mmp) REVERT: T 425 LEU cc_start: 0.8726 (tt) cc_final: 0.8170 (pp) REVERT: T 431 ASP cc_start: 0.7991 (m-30) cc_final: 0.7557 (m-30) REVERT: W 164 MET cc_start: 0.7167 (tmm) cc_final: 0.6605 (tmm) REVERT: W 210 ILE cc_start: 0.8609 (OUTLIER) cc_final: 0.8031 (mp) REVERT: W 291 GLN cc_start: 0.7619 (mp10) cc_final: 0.7298 (mp10) REVERT: X 218 ASP cc_start: 0.7212 (t70) cc_final: 0.6938 (t70) REVERT: X 268 MET cc_start: 0.7180 (mpp) cc_final: 0.6963 (mpp) REVERT: X 297 GLU cc_start: 0.7755 (tm-30) cc_final: 0.7436 (tt0) REVERT: X 377 MET cc_start: 0.8211 (tmm) cc_final: 0.7894 (tmm) REVERT: X 398 MET cc_start: 0.8304 (mtm) cc_final: 0.8101 (mtp) REVERT: Y 112 LEU cc_start: 0.8514 (tp) cc_final: 0.8169 (tp) REVERT: Y 343 GLU cc_start: 0.8095 (pm20) cc_final: 0.7744 (pm20) REVERT: Z 276 ILE cc_start: 0.8984 (tt) cc_final: 0.8761 (mt) REVERT: d 28 THR cc_start: 0.7993 (p) cc_final: 0.7754 (p) REVERT: i 1 MET cc_start: 0.7917 (ptp) cc_final: 0.7554 (ptp) REVERT: i 320 ARG cc_start: 0.7353 (tpt170) cc_final: 0.7125 (ttt180) REVERT: i 416 ASN cc_start: 0.7853 (t0) cc_final: 0.7572 (m110) REVERT: j 377 MET cc_start: 0.7275 (tmm) cc_final: 0.6954 (tmm) REVERT: k 212 PHE cc_start: 0.7147 (m-10) cc_final: 0.6818 (m-10) REVERT: k 236 ILE cc_start: 0.8541 (mm) cc_final: 0.8288 (mm) REVERT: l 139 ASP cc_start: 0.7917 (t70) cc_final: 0.7664 (t0) REVERT: s 605 ASP cc_start: 0.8102 (t0) cc_final: 0.7897 (t0) REVERT: t 203 MET cc_start: 0.8137 (tpp) cc_final: 0.7894 (mmt) REVERT: t 318 MET cc_start: 0.7173 (mpp) cc_final: 0.6829 (mpp) REVERT: t 377 MET cc_start: 0.7832 (tmm) cc_final: 0.7624 (tmm) REVERT: u 229 MET cc_start: 0.2667 (mmp) cc_final: 0.2263 (mmp) REVERT: x 293 ARG cc_start: 0.7555 (mpt180) cc_final: 0.7327 (mpt180) REVERT: y 406 MET cc_start: 0.6709 (tmm) cc_final: 0.6362 (tpp) REVERT: z 22 GLU cc_start: 0.7937 (pp20) cc_final: 0.7707 (pp20) REVERT: z 203 MET cc_start: 0.7804 (OUTLIER) cc_final: 0.7480 (mmt) outliers start: 148 outliers final: 96 residues processed: 1812 average time/residue: 1.1412 time to fit residues: 3703.7289 Evaluate side-chains 1680 residues out of total 14384 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 104 poor density : 1576 time to evaluate : 11.452 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 434 ILE Chi-restraints excluded: chain 1 residue 342 ASN Chi-restraints excluded: chain 1 residue 404 LEU Chi-restraints excluded: chain 1 residue 663 ASP Chi-restraints excluded: chain 2 residue 280 HIS Chi-restraints excluded: chain 4 residue 377 LEU Chi-restraints excluded: chain 4 residue 442 THR Chi-restraints excluded: chain 6 residue 178 THR Chi-restraints excluded: chain 6 residue 267 MET Chi-restraints excluded: chain 6 residue 354 CYS Chi-restraints excluded: chain 7 residue 22 GLU Chi-restraints excluded: chain 7 residue 159 VAL Chi-restraints excluded: chain 7 residue 301 MET Chi-restraints excluded: chain 7 residue 322 ASP Chi-restraints excluded: chain 7 residue 341 ILE Chi-restraints excluded: chain 7 residue 367 ASP Chi-restraints excluded: chain 8 residue 218 THR Chi-restraints excluded: chain 8 residue 419 VAL Chi-restraints excluded: chain 9 residue 367 ASP Chi-restraints excluded: chain A residue 645 CYS Chi-restraints excluded: chain A residue 704 VAL Chi-restraints excluded: chain B residue 232 VAL Chi-restraints excluded: chain B residue 691 LEU Chi-restraints excluded: chain C residue 295 ASP Chi-restraints excluded: chain D residue 4 VAL Chi-restraints excluded: chain D residue 56 THR Chi-restraints excluded: chain E residue 122 ASP Chi-restraints excluded: chain G residue 65 LEU Chi-restraints excluded: chain G residue 284 LEU Chi-restraints excluded: chain G residue 300 MET Chi-restraints excluded: chain H residue 4 VAL Chi-restraints excluded: chain H residue 39 ASP Chi-restraints excluded: chain H residue 172 TYR Chi-restraints excluded: chain H residue 431 ASP Chi-restraints excluded: chain I residue 329 GLN Chi-restraints excluded: chain J residue 62 VAL Chi-restraints excluded: chain J residue 268 MET Chi-restraints excluded: chain J residue 361 THR Chi-restraints excluded: chain J residue 413 MET Chi-restraints excluded: chain K residue 202 LEU Chi-restraints excluded: chain L residue 50 ASN Chi-restraints excluded: chain L residue 149 LEU Chi-restraints excluded: chain L residue 179 THR Chi-restraints excluded: chain L residue 216 SER Chi-restraints excluded: chain L residue 302 MET Chi-restraints excluded: chain L residue 375 VAL Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain N residue 14 ASP Chi-restraints excluded: chain N residue 35 TYR Chi-restraints excluded: chain O residue 321 MET Chi-restraints excluded: chain O residue 348 ASN Chi-restraints excluded: chain O residue 425 TYR Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 170 THR Chi-restraints excluded: chain P residue 191 THR Chi-restraints excluded: chain P residue 284 GLU Chi-restraints excluded: chain Q residue 37 HIS Chi-restraints excluded: chain Q residue 55 THR Chi-restraints excluded: chain Q residue 224 ASP Chi-restraints excluded: chain Q residue 239 CYS Chi-restraints excluded: chain R residue 191 THR Chi-restraints excluded: chain R residue 324 VAL Chi-restraints excluded: chain S residue 155 ILE Chi-restraints excluded: chain S residue 198 GLU Chi-restraints excluded: chain S residue 268 VAL Chi-restraints excluded: chain S residue 330 MET Chi-restraints excluded: chain S residue 374 ILE Chi-restraints excluded: chain T residue 149 LEU Chi-restraints excluded: chain T residue 170 THR Chi-restraints excluded: chain W residue 165 LEU Chi-restraints excluded: chain W residue 210 ILE Chi-restraints excluded: chain X residue 305 CYS Chi-restraints excluded: chain Y residue 12 CYS Chi-restraints excluded: chain Y residue 165 LEU Chi-restraints excluded: chain Y residue 172 SER Chi-restraints excluded: chain Y residue 203 ASP Chi-restraints excluded: chain Y residue 354 CYS Chi-restraints excluded: chain a residue 44 ILE Chi-restraints excluded: chain i residue 227 HIS Chi-restraints excluded: chain j residue 26 LEU Chi-restraints excluded: chain j residue 65 CYS Chi-restraints excluded: chain j residue 194 LEU Chi-restraints excluded: chain k residue 143 THR Chi-restraints excluded: chain k residue 190 HIS Chi-restraints excluded: chain k residue 192 LEU Chi-restraints excluded: chain k residue 221 THR Chi-restraints excluded: chain k residue 227 HIS Chi-restraints excluded: chain l residue 153 MET Chi-restraints excluded: chain l residue 241 LEU Chi-restraints excluded: chain l residue 245 LEU Chi-restraints excluded: chain o residue 24 VAL Chi-restraints excluded: chain p residue 87 LEU Chi-restraints excluded: chain r residue 12 ASN Chi-restraints excluded: chain r residue 22 ASP Chi-restraints excluded: chain u residue 181 ASP Chi-restraints excluded: chain u residue 182 LEU Chi-restraints excluded: chain u residue 197 GLU Chi-restraints excluded: chain u residue 377 PHE Chi-restraints excluded: chain v residue 145 ILE Chi-restraints excluded: chain x residue 391 PHE Chi-restraints excluded: chain y residue 189 VAL Chi-restraints excluded: chain y residue 247 ASN Chi-restraints excluded: chain y residue 352 SER Chi-restraints excluded: chain z residue 203 MET Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1672 random chunks: chunk 843 optimal weight: 0.8980 chunk 471 optimal weight: 1.9990 chunk 1263 optimal weight: 0.7980 chunk 1033 optimal weight: 0.0170 chunk 418 optimal weight: 0.6980 chunk 1521 optimal weight: 0.6980 chunk 1643 optimal weight: 6.9990 chunk 1354 optimal weight: 0.0670 chunk 1508 optimal weight: 0.5980 chunk 518 optimal weight: 0.5980 chunk 1220 optimal weight: 2.9990 overall best weight: 0.3956 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 495 GLN ** 4 319 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 423 GLN ** 8 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 128 ASN ** E 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 105 HIS ** G 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 134 GLN K 298 ASN ** K 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 337 ASN ** R 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 226 ASN X 256 GLN Y 347 ASN ** Y 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 70 HIS ** f 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 227 HIS ** j 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 233 GLN ** k 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 63 ASN ** r 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 502 GLN ** t 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 163 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6930 moved from start: 0.1023 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 136157 Z= 0.168 Angle : 0.574 9.565 184406 Z= 0.292 Chirality : 0.042 0.420 20341 Planarity : 0.004 0.069 24010 Dihedral : 8.428 178.789 18802 Min Nonbonded Distance : 1.913 Molprobity Statistics. All-atom Clashscore : 12.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.58 % Favored : 95.42 % Rotamer: Outliers : 1.62 % Allowed : 11.42 % Favored : 86.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.31 % 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: -0.34 (0.07), residues: 16794 helix: 1.18 (0.06), residues: 8384 sheet: -0.81 (0.12), residues: 2070 loop : -1.97 (0.08), residues: 6340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP H 346 HIS 0.017 0.001 HIS k 190 PHE 0.032 0.001 PHE F 193 TYR 0.037 0.001 TYR v 222 ARG 0.013 0.000 ARG 0 404 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33588 Ramachandran restraints generated. 16794 Oldfield, 0 Emsley, 16794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33588 Ramachandran restraints generated. 16794 Oldfield, 0 Emsley, 16794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1960 residues out of total 14384 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 227 poor density : 1733 time to evaluate : 11.681 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: 4 334 PHE cc_start: 0.7467 (t80) cc_final: 0.7070 (t80) REVERT: 6 66 MET cc_start: 0.7722 (ppp) cc_final: 0.7142 (ppp) REVERT: 6 301 CYS cc_start: 0.6607 (t) cc_final: 0.6341 (t) REVERT: 7 120 ASP cc_start: 0.7808 (m-30) cc_final: 0.7550 (m-30) REVERT: 7 224 TYR cc_start: 0.7588 (m-10) cc_final: 0.7272 (m-10) REVERT: 7 397 LEU cc_start: 0.7473 (mt) cc_final: 0.7202 (mt) REVERT: 8 73 MET cc_start: 0.8203 (mmp) cc_final: 0.7749 (mmt) REVERT: 8 406 MET cc_start: 0.6986 (ppp) cc_final: 0.6599 (ppp) REVERT: 9 155 GLU cc_start: 0.8198 (tt0) cc_final: 0.7561 (tm-30) REVERT: 9 172 TYR cc_start: 0.7843 (OUTLIER) cc_final: 0.7401 (t80) REVERT: 9 429 GLU cc_start: 0.6593 (tm-30) cc_final: 0.6049 (tm-30) REVERT: B 73 VAL cc_start: 0.5092 (t) cc_final: 0.4712 (t) REVERT: B 132 GLU cc_start: 0.7118 (mm-30) cc_final: 0.6842 (mt-10) REVERT: C 164 MET cc_start: 0.7173 (mtm) cc_final: 0.6678 (ttp) REVERT: C 177 ASP cc_start: 0.7534 (t70) cc_final: 0.6932 (t0) REVERT: D 33 ASP cc_start: 0.6988 (p0) cc_final: 0.6735 (p0) REVERT: D 119 LEU cc_start: 0.7529 (pp) cc_final: 0.7128 (tt) REVERT: E 186 MET cc_start: 0.5644 (mmp) cc_final: 0.5285 (tpp) REVERT: G 26 ASP cc_start: 0.7994 (t70) cc_final: 0.7699 (t0) REVERT: H 24 TYR cc_start: 0.7619 (m-10) cc_final: 0.7138 (m-10) REVERT: H 172 TYR cc_start: 0.7159 (OUTLIER) cc_final: 0.6465 (t80) REVERT: H 212 ILE cc_start: 0.8097 (mt) cc_final: 0.7862 (tt) REVERT: H 390 ARG cc_start: 0.7819 (tmm160) cc_final: 0.7398 (tmm160) REVERT: H 391 LEU cc_start: 0.7639 (tp) cc_final: 0.7259 (tt) REVERT: H 398 MET cc_start: 0.7579 (mmm) cc_final: 0.7348 (mmm) REVERT: I 59 TYR cc_start: 0.7697 (m-80) cc_final: 0.7335 (m-80) REVERT: I 161 ASP cc_start: 0.7843 (p0) cc_final: 0.7334 (p0) REVERT: I 325 GLU cc_start: 0.6638 (tp30) cc_final: 0.6249 (tp30) REVERT: I 329 GLN cc_start: 0.7730 (OUTLIER) cc_final: 0.7352 (tp40) REVERT: I 363 MET cc_start: 0.6998 (ptp) cc_final: 0.6733 (ptm) REVERT: J 211 ASP cc_start: 0.8079 (t0) cc_final: 0.7719 (t0) REVERT: K 47 ILE cc_start: 0.8247 (tp) cc_final: 0.8023 (tt) REVERT: K 183 TYR cc_start: 0.7582 (m-80) cc_final: 0.7376 (m-80) REVERT: K 406 MET cc_start: 0.7026 (mpp) cc_final: 0.6622 (mmm) REVERT: L 24 TYR cc_start: 0.7781 (m-10) cc_final: 0.7312 (m-10) REVERT: L 302 MET cc_start: 0.8524 (OUTLIER) cc_final: 0.8009 (mmp) REVERT: L 318 MET cc_start: 0.7749 (OUTLIER) cc_final: 0.7542 (mpp) REVERT: L 356 ASN cc_start: 0.6951 (t0) cc_final: 0.6548 (t0) REVERT: O 66 MET cc_start: 0.7599 (tmm) cc_final: 0.7326 (tmm) REVERT: P 123 ARG cc_start: 0.7189 (ttt180) cc_final: 0.6913 (ttm170) REVERT: P 198 THR cc_start: 0.8547 (m) cc_final: 0.8305 (t) REVERT: P 377 MET cc_start: 0.7724 (tmm) cc_final: 0.7148 (tmm) REVERT: Q 55 THR cc_start: 0.7644 (OUTLIER) cc_final: 0.7315 (p) REVERT: Q 131 GLN cc_start: 0.5906 (tp-100) cc_final: 0.5578 (tp-100) REVERT: Q 197 ASP cc_start: 0.8074 (t0) cc_final: 0.7673 (t0) REVERT: Q 328 GLU cc_start: 0.7277 (pt0) cc_final: 0.6901 (pt0) REVERT: R 183 GLU cc_start: 0.6595 (pm20) cc_final: 0.6171 (pm20) REVERT: S 31 ASP cc_start: 0.7473 (p0) cc_final: 0.7171 (p0) REVERT: S 134 GLN cc_start: 0.8374 (OUTLIER) cc_final: 0.7388 (pp30) REVERT: S 168 SER cc_start: 0.8699 (m) cc_final: 0.8279 (p) REVERT: S 268 VAL cc_start: 0.8431 (OUTLIER) cc_final: 0.8151 (p) REVERT: T 431 ASP cc_start: 0.7943 (m-30) cc_final: 0.7511 (m-30) REVERT: W 23 VAL cc_start: 0.8789 (t) cc_final: 0.8566 (m) REVERT: W 164 MET cc_start: 0.7292 (tmm) cc_final: 0.6884 (tmm) REVERT: W 210 ILE cc_start: 0.8630 (OUTLIER) cc_final: 0.8083 (mp) REVERT: W 415 MET cc_start: 0.7878 (tpp) cc_final: 0.7311 (mmt) REVERT: X 218 ASP cc_start: 0.7191 (t70) cc_final: 0.6919 (t70) REVERT: X 268 MET cc_start: 0.7332 (mpp) cc_final: 0.6795 (mpp) REVERT: X 377 MET cc_start: 0.8121 (tmm) cc_final: 0.7902 (tmm) REVERT: Y 112 LEU cc_start: 0.8548 (tp) cc_final: 0.8133 (tp) REVERT: Y 343 GLU cc_start: 0.8046 (pm20) cc_final: 0.7623 (pm20) REVERT: Z 276 ILE cc_start: 0.8907 (tt) cc_final: 0.8687 (mt) REVERT: Z 417 GLU cc_start: 0.6063 (pt0) cc_final: 0.5765 (pt0) REVERT: d 28 THR cc_start: 0.7907 (p) cc_final: 0.7619 (p) REVERT: i 1 MET cc_start: 0.7977 (ptp) cc_final: 0.7704 (ptp) REVERT: i 200 MET cc_start: 0.7882 (mtp) cc_final: 0.7656 (mtp) REVERT: i 359 LYS cc_start: 0.8108 (mmtt) cc_final: 0.7647 (mmtt) REVERT: i 416 ASN cc_start: 0.7838 (t0) cc_final: 0.7556 (m110) REVERT: j 377 MET cc_start: 0.7231 (tmm) cc_final: 0.6914 (tmm) REVERT: k 236 ILE cc_start: 0.8488 (mm) cc_final: 0.8232 (mm) REVERT: k 356 ILE cc_start: 0.8712 (mp) cc_final: 0.8504 (mt) REVERT: l 53 GLU cc_start: 0.6187 (tm-30) cc_final: 0.5631 (tm-30) REVERT: l 139 ASP cc_start: 0.7915 (t70) cc_final: 0.7697 (t0) REVERT: m 177 TRP cc_start: 0.5312 (OUTLIER) cc_final: 0.3671 (t-100) REVERT: s 605 ASP cc_start: 0.8113 (t0) cc_final: 0.7897 (t0) REVERT: t 290 GLU cc_start: 0.7490 (pm20) cc_final: 0.6791 (mm-30) REVERT: t 318 MET cc_start: 0.7163 (mpp) cc_final: 0.6837 (mpp) REVERT: t 377 MET cc_start: 0.7823 (tmm) cc_final: 0.7613 (tmm) REVERT: u 229 MET cc_start: 0.2578 (mmp) cc_final: 0.2227 (mmp) REVERT: y 406 MET cc_start: 0.6768 (tmm) cc_final: 0.6404 (tpp) REVERT: z 22 GLU cc_start: 0.8014 (pp20) cc_final: 0.7740 (pp20) REVERT: z 133 GLN cc_start: 0.7448 (OUTLIER) cc_final: 0.6938 (mt0) REVERT: z 203 MET cc_start: 0.7879 (mmt) cc_final: 0.7609 (mmm) outliers start: 227 outliers final: 137 residues processed: 1847 average time/residue: 1.1056 time to fit residues: 3641.9589 Evaluate side-chains 1752 residues out of total 14384 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 148 poor density : 1604 time to evaluate : 11.472 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 389 THR Chi-restraints excluded: chain 0 residue 403 GLN Chi-restraints excluded: chain 0 residue 434 ILE Chi-restraints excluded: chain 1 residue 404 LEU Chi-restraints excluded: chain 1 residue 663 ASP Chi-restraints excluded: chain 1 residue 681 TYR Chi-restraints excluded: chain 2 residue 280 HIS Chi-restraints excluded: chain 4 residue 433 LEU Chi-restraints excluded: chain 4 residue 442 THR Chi-restraints excluded: chain 6 residue 178 THR Chi-restraints excluded: chain 6 residue 209 ASP Chi-restraints excluded: chain 6 residue 267 MET Chi-restraints excluded: chain 6 residue 354 CYS Chi-restraints excluded: chain 7 residue 22 GLU Chi-restraints excluded: chain 7 residue 159 VAL Chi-restraints excluded: chain 7 residue 301 MET Chi-restraints excluded: chain 7 residue 322 ASP Chi-restraints excluded: chain 7 residue 341 ILE Chi-restraints excluded: chain 7 residue 367 ASP Chi-restraints excluded: chain 8 residue 113 ILE Chi-restraints excluded: chain 8 residue 166 THR Chi-restraints excluded: chain 8 residue 419 VAL Chi-restraints excluded: chain 9 residue 69 ASP Chi-restraints excluded: chain 9 residue 172 TYR Chi-restraints excluded: chain 9 residue 226 ASN Chi-restraints excluded: chain 9 residue 341 ILE Chi-restraints excluded: chain 9 residue 367 ASP Chi-restraints excluded: chain A residue 93 GLU Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain B residue 621 GLU Chi-restraints excluded: chain B residue 691 LEU Chi-restraints excluded: chain B residue 711 LEU Chi-restraints excluded: chain C residue 295 ASP Chi-restraints excluded: chain D residue 4 VAL Chi-restraints excluded: chain D residue 56 THR Chi-restraints excluded: chain E residue 122 ASP Chi-restraints excluded: chain E residue 154 PHE Chi-restraints excluded: chain G residue 44 LEU Chi-restraints excluded: chain G residue 65 LEU Chi-restraints excluded: chain G residue 300 MET Chi-restraints excluded: chain H residue 4 VAL Chi-restraints excluded: chain H residue 39 ASP Chi-restraints excluded: chain H residue 172 TYR Chi-restraints excluded: chain H residue 182 VAL Chi-restraints excluded: chain H residue 375 VAL Chi-restraints excluded: chain H residue 431 ASP Chi-restraints excluded: chain I residue 127 CYS Chi-restraints excluded: chain I residue 236 ILE Chi-restraints excluded: chain I residue 329 GLN Chi-restraints excluded: chain J residue 62 VAL Chi-restraints excluded: chain J residue 74 VAL Chi-restraints excluded: chain J residue 198 THR Chi-restraints excluded: chain J residue 357 TYR Chi-restraints excluded: chain J residue 413 MET Chi-restraints excluded: chain K residue 91 VAL Chi-restraints excluded: chain K residue 202 LEU Chi-restraints excluded: chain K residue 285 THR Chi-restraints excluded: chain K residue 403 MET Chi-restraints excluded: chain L residue 50 ASN Chi-restraints excluded: chain L residue 149 LEU Chi-restraints excluded: chain L residue 172 TYR Chi-restraints excluded: chain L residue 179 THR Chi-restraints excluded: chain L residue 250 VAL Chi-restraints excluded: chain L residue 302 MET Chi-restraints excluded: chain L residue 318 MET Chi-restraints excluded: chain L residue 323 VAL Chi-restraints excluded: chain L residue 375 VAL Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain N residue 14 ASP Chi-restraints excluded: chain N residue 35 TYR Chi-restraints excluded: chain O residue 348 ASN Chi-restraints excluded: chain O residue 425 TYR Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 170 THR Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain P residue 191 THR Chi-restraints excluded: chain Q residue 37 HIS Chi-restraints excluded: chain Q residue 55 THR Chi-restraints excluded: chain Q residue 178 THR Chi-restraints excluded: chain Q residue 224 ASP Chi-restraints excluded: chain Q residue 239 CYS Chi-restraints excluded: chain R residue 14 ILE Chi-restraints excluded: chain R residue 191 THR Chi-restraints excluded: chain R residue 322 ASP Chi-restraints excluded: chain R residue 324 VAL Chi-restraints excluded: chain S residue 8 GLN Chi-restraints excluded: chain S residue 134 GLN Chi-restraints excluded: chain S residue 155 ILE Chi-restraints excluded: chain S residue 169 VAL Chi-restraints excluded: chain S residue 198 GLU Chi-restraints excluded: chain S residue 268 VAL Chi-restraints excluded: chain S residue 330 MET Chi-restraints excluded: chain T residue 149 LEU Chi-restraints excluded: chain T residue 170 THR Chi-restraints excluded: chain T residue 238 LEU Chi-restraints excluded: chain W residue 66 MET Chi-restraints excluded: chain W residue 165 LEU Chi-restraints excluded: chain W residue 210 ILE Chi-restraints excluded: chain X residue 167 LEU Chi-restraints excluded: chain X residue 275 ILE Chi-restraints excluded: chain X residue 363 VAL Chi-restraints excluded: chain X residue 367 ASP Chi-restraints excluded: chain Y residue 165 LEU Chi-restraints excluded: chain Y residue 172 SER Chi-restraints excluded: chain Y residue 203 ASP Chi-restraints excluded: chain Y residue 354 CYS Chi-restraints excluded: chain Z residue 250 VAL Chi-restraints excluded: chain a residue 44 ILE Chi-restraints excluded: chain f residue 36 ILE Chi-restraints excluded: chain i residue 42 LEU Chi-restraints excluded: chain i residue 227 HIS Chi-restraints excluded: chain j residue 26 LEU Chi-restraints excluded: chain j residue 65 CYS Chi-restraints excluded: chain j residue 194 LEU Chi-restraints excluded: chain j residue 275 ILE Chi-restraints excluded: chain k residue 143 THR Chi-restraints excluded: chain k residue 192 LEU Chi-restraints excluded: chain k residue 203 ASP Chi-restraints excluded: chain k residue 217 LEU Chi-restraints excluded: chain k residue 221 THR Chi-restraints excluded: chain l residue 153 MET Chi-restraints excluded: chain l residue 241 LEU Chi-restraints excluded: chain l residue 245 LEU Chi-restraints excluded: chain l residue 252 ILE Chi-restraints excluded: chain m residue 177 TRP Chi-restraints excluded: chain o residue 24 VAL Chi-restraints excluded: chain p residue 60 VAL Chi-restraints excluded: chain p residue 87 LEU Chi-restraints excluded: chain q residue 34 TYR Chi-restraints excluded: chain r residue 12 ASN Chi-restraints excluded: chain t residue 275 ILE Chi-restraints excluded: chain t residue 296 PHE Chi-restraints excluded: chain u residue 181 ASP Chi-restraints excluded: chain u residue 182 LEU Chi-restraints excluded: chain u residue 377 PHE Chi-restraints excluded: chain v residue 145 ILE Chi-restraints excluded: chain v residue 156 VAL Chi-restraints excluded: chain w residue 120 ILE Chi-restraints excluded: chain w residue 196 PHE Chi-restraints excluded: chain x residue 286 LEU Chi-restraints excluded: chain x residue 391 PHE Chi-restraints excluded: chain x residue 421 GLN Chi-restraints excluded: chain y residue 247 ASN Chi-restraints excluded: chain y residue 352 SER Chi-restraints excluded: chain z residue 133 GLN Chi-restraints excluded: chain z residue 303 VAL Chi-restraints excluded: chain z residue 357 TYR Chi-restraints excluded: chain z residue 391 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1672 random chunks: chunk 1502 optimal weight: 0.0870 chunk 1143 optimal weight: 0.6980 chunk 789 optimal weight: 2.9990 chunk 168 optimal weight: 2.9990 chunk 725 optimal weight: 1.9990 chunk 1021 optimal weight: 1.9990 chunk 1526 optimal weight: 6.9990 chunk 1616 optimal weight: 1.9990 chunk 797 optimal weight: 0.8980 chunk 1446 optimal weight: 0.6980 chunk 435 optimal weight: 0.3980 overall best weight: 0.5558 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 342 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 495 GLN ** 4 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 413 ASN 6 423 GLN ** 8 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 128 ASN ** C 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 99 ASN D 128 ASN ** E 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 105 HIS ** G 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 329 ASN ** O 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 89 ASN ** O 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 337 ASN ** R 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 342 GLN ** S 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 18 ASN ** T 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 249 ASN ** W 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 348 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 227 HIS i 414 ASN ** j 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 107 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 233 GLN k 99 ASN k 191 GLN k 227 HIS ** l 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 163 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 357 GLN y 347 ASN ** z 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6941 moved from start: 0.1220 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 136157 Z= 0.187 Angle : 0.575 12.863 184406 Z= 0.291 Chirality : 0.042 0.323 20341 Planarity : 0.004 0.057 24010 Dihedral : 8.312 177.510 18800 Min Nonbonded Distance : 1.876 Molprobity Statistics. All-atom Clashscore : 12.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.59 % Favored : 95.41 % Rotamer: Outliers : 2.13 % Allowed : 13.60 % Favored : 84.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.31 % 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: -0.24 (0.07), residues: 16794 helix: 1.25 (0.06), residues: 8375 sheet: -0.66 (0.12), residues: 2037 loop : -1.94 (0.08), residues: 6382 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP k 397 HIS 0.018 0.001 HIS i 227 PHE 0.023 0.001 PHE E 193 TYR 0.040 0.001 TYR v 222 ARG 0.008 0.000 ARG 0 404 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33588 Ramachandran restraints generated. 16794 Oldfield, 0 Emsley, 16794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33588 Ramachandran restraints generated. 16794 Oldfield, 0 Emsley, 16794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2014 residues out of total 14384 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 300 poor density : 1714 time to evaluate : 11.774 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: 6 66 MET cc_start: 0.7673 (ppp) cc_final: 0.7075 (ppp) REVERT: 6 175 VAL cc_start: 0.7414 (OUTLIER) cc_final: 0.7039 (m) REVERT: 6 301 CYS cc_start: 0.6559 (t) cc_final: 0.6297 (t) REVERT: 6 348 ASN cc_start: 0.7285 (OUTLIER) cc_final: 0.6902 (m-40) REVERT: 6 388 MET cc_start: 0.7982 (OUTLIER) cc_final: 0.7733 (ttt) REVERT: 7 120 ASP cc_start: 0.7792 (m-30) cc_final: 0.7547 (m-30) REVERT: 7 224 TYR cc_start: 0.7562 (m-10) cc_final: 0.7200 (m-10) REVERT: 7 397 LEU cc_start: 0.7492 (mt) cc_final: 0.7194 (mt) REVERT: 8 73 MET cc_start: 0.8124 (mmp) cc_final: 0.7915 (mmt) REVERT: 8 163 MET cc_start: 0.6157 (tpp) cc_final: 0.5648 (tpp) REVERT: 9 155 GLU cc_start: 0.8203 (tt0) cc_final: 0.7566 (tm-30) REVERT: 9 172 TYR cc_start: 0.7820 (OUTLIER) cc_final: 0.7406 (t80) REVERT: 9 254 GLU cc_start: 0.6825 (mm-30) cc_final: 0.6320 (mm-30) REVERT: 9 429 GLU cc_start: 0.6578 (tm-30) cc_final: 0.6036 (tm-30) REVERT: A 606 MET cc_start: 0.6846 (tmm) cc_final: 0.6614 (tmm) REVERT: B 73 VAL cc_start: 0.5138 (t) cc_final: 0.4733 (t) REVERT: B 132 GLU cc_start: 0.7126 (mm-30) cc_final: 0.6859 (mt-10) REVERT: B 155 MET cc_start: 0.6109 (tpp) cc_final: 0.5851 (tpp) REVERT: C 177 ASP cc_start: 0.7529 (t70) cc_final: 0.7138 (t0) REVERT: D 119 LEU cc_start: 0.7487 (pp) cc_final: 0.7121 (tt) REVERT: D 172 TYR cc_start: 0.7716 (OUTLIER) cc_final: 0.7413 (m-10) REVERT: E 186 MET cc_start: 0.5561 (mmp) cc_final: 0.5056 (tpp) REVERT: G 1 MET cc_start: 0.7257 (tpp) cc_final: 0.6914 (ttm) REVERT: G 26 ASP cc_start: 0.7978 (t70) cc_final: 0.7673 (t0) REVERT: H 24 TYR cc_start: 0.7648 (m-10) cc_final: 0.7156 (m-10) REVERT: H 172 TYR cc_start: 0.7162 (OUTLIER) cc_final: 0.6553 (t80) REVERT: H 284 GLU cc_start: 0.6732 (tm-30) cc_final: 0.6407 (tm-30) REVERT: H 287 SER cc_start: 0.7754 (OUTLIER) cc_final: 0.7472 (p) REVERT: H 377 MET cc_start: 0.7803 (tmm) cc_final: 0.7491 (tmm) REVERT: H 390 ARG cc_start: 0.7838 (tmm160) cc_final: 0.7553 (tmm160) REVERT: H 391 LEU cc_start: 0.7653 (tp) cc_final: 0.7265 (tp) REVERT: H 424 ASP cc_start: 0.7785 (t0) cc_final: 0.7570 (t0) REVERT: I 161 ASP cc_start: 0.7890 (p0) cc_final: 0.7407 (p0) REVERT: I 325 GLU cc_start: 0.6583 (tp30) cc_final: 0.6136 (tp30) REVERT: I 329 GLN cc_start: 0.7747 (OUTLIER) cc_final: 0.7391 (tp40) REVERT: I 422 TYR cc_start: 0.8815 (OUTLIER) cc_final: 0.6230 (m-80) REVERT: J 211 ASP cc_start: 0.8017 (t0) cc_final: 0.7655 (t0) REVERT: K 47 ILE cc_start: 0.8247 (tp) cc_final: 0.8040 (tt) REVERT: K 233 MET cc_start: 0.7413 (mtp) cc_final: 0.7059 (mtm) REVERT: K 300 MET cc_start: 0.8606 (OUTLIER) cc_final: 0.8343 (mpp) REVERT: K 406 MET cc_start: 0.6949 (mpp) cc_final: 0.6540 (mmm) REVERT: L 24 TYR cc_start: 0.7858 (m-10) cc_final: 0.7502 (m-10) REVERT: L 215 ARG cc_start: 0.7998 (ppt170) cc_final: 0.7781 (ptm160) REVERT: L 302 MET cc_start: 0.8506 (OUTLIER) cc_final: 0.7934 (mmp) REVERT: L 318 MET cc_start: 0.7833 (OUTLIER) cc_final: 0.7554 (mpp) REVERT: L 356 ASN cc_start: 0.6987 (t0) cc_final: 0.6619 (t0) REVERT: O 66 MET cc_start: 0.7628 (tmm) cc_final: 0.7389 (tmm) REVERT: P 123 ARG cc_start: 0.7206 (ttt180) cc_final: 0.6926 (ttm170) REVERT: P 198 THR cc_start: 0.8513 (m) cc_final: 0.8296 (t) REVERT: P 259 LEU cc_start: 0.8642 (tp) cc_final: 0.8360 (tp) REVERT: P 353 CYS cc_start: 0.6995 (m) cc_final: 0.6621 (p) REVERT: P 377 MET cc_start: 0.7735 (tmm) cc_final: 0.7149 (tmm) REVERT: Q 55 THR cc_start: 0.7592 (OUTLIER) cc_final: 0.7257 (p) REVERT: Q 131 GLN cc_start: 0.5922 (tp-100) cc_final: 0.5211 (tp-100) REVERT: Q 197 ASP cc_start: 0.8053 (t0) cc_final: 0.7652 (t0) REVERT: Q 328 GLU cc_start: 0.7347 (pt0) cc_final: 0.6921 (pt0) REVERT: R 183 GLU cc_start: 0.6650 (pm20) cc_final: 0.6172 (pm20) REVERT: R 199 ASP cc_start: 0.7451 (t0) cc_final: 0.6919 (t0) REVERT: R 433 GLU cc_start: 0.8092 (OUTLIER) cc_final: 0.7804 (mp0) REVERT: S 31 ASP cc_start: 0.7473 (p0) cc_final: 0.7180 (p0) REVERT: S 134 GLN cc_start: 0.8226 (OUTLIER) cc_final: 0.7204 (pp30) REVERT: S 168 SER cc_start: 0.8709 (m) cc_final: 0.8280 (p) REVERT: S 268 VAL cc_start: 0.8439 (OUTLIER) cc_final: 0.8195 (p) REVERT: S 325 GLU cc_start: 0.6292 (mm-30) cc_final: 0.6050 (mm-30) REVERT: T 18 ASN cc_start: 0.6828 (m-40) cc_final: 0.6557 (m-40) REVERT: T 431 ASP cc_start: 0.7964 (m-30) cc_final: 0.7527 (m-30) REVERT: W 164 MET cc_start: 0.7299 (tmm) cc_final: 0.6856 (tmm) REVERT: W 210 ILE cc_start: 0.8682 (OUTLIER) cc_final: 0.8135 (mp) REVERT: W 415 MET cc_start: 0.7886 (tpp) cc_final: 0.7356 (mmt) REVERT: X 203 MET cc_start: 0.7404 (mmp) cc_final: 0.7096 (mmm) REVERT: X 218 ASP cc_start: 0.7213 (t70) cc_final: 0.6929 (t70) REVERT: X 268 MET cc_start: 0.7948 (mpp) cc_final: 0.6974 (mpp) REVERT: X 377 MET cc_start: 0.8127 (tmm) cc_final: 0.7901 (tmm) REVERT: Y 21 TRP cc_start: 0.8020 (m100) cc_final: 0.7705 (m100) REVERT: Y 112 LEU cc_start: 0.8537 (tp) cc_final: 0.8052 (tp) REVERT: Y 343 GLU cc_start: 0.8046 (pm20) cc_final: 0.7609 (pm20) REVERT: Z 417 GLU cc_start: 0.6104 (pt0) cc_final: 0.5792 (pt0) REVERT: d 25 ASP cc_start: 0.6126 (p0) cc_final: 0.5912 (p0) REVERT: d 28 THR cc_start: 0.7921 (p) cc_final: 0.7642 (p) REVERT: i 1 MET cc_start: 0.8075 (ptp) cc_final: 0.7834 (ptp) REVERT: i 149 THR cc_start: 0.7416 (OUTLIER) cc_final: 0.7106 (m) REVERT: j 377 MET cc_start: 0.7226 (tmm) cc_final: 0.6875 (tmm) REVERT: k 236 ILE cc_start: 0.8486 (mm) cc_final: 0.8170 (mm) REVERT: k 356 ILE cc_start: 0.8720 (mp) cc_final: 0.8445 (mt) REVERT: l 53 GLU cc_start: 0.6187 (tm-30) cc_final: 0.5898 (tm-30) REVERT: l 139 ASP cc_start: 0.7959 (t70) cc_final: 0.7723 (t0) REVERT: m 177 TRP cc_start: 0.5463 (OUTLIER) cc_final: 0.3867 (t-100) REVERT: s 605 ASP cc_start: 0.8116 (t0) cc_final: 0.7907 (t0) REVERT: t 318 MET cc_start: 0.7204 (mpp) cc_final: 0.6878 (mpp) REVERT: y 406 MET cc_start: 0.6787 (tmm) cc_final: 0.6402 (tpp) REVERT: z 22 GLU cc_start: 0.8036 (pp20) cc_final: 0.7762 (pp20) REVERT: z 133 GLN cc_start: 0.7461 (OUTLIER) cc_final: 0.6962 (mt0) REVERT: z 203 MET cc_start: 0.7998 (mmt) cc_final: 0.7657 (mmm) outliers start: 300 outliers final: 191 residues processed: 1899 average time/residue: 1.0894 time to fit residues: 3694.6217 Evaluate side-chains 1813 residues out of total 14384 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 211 poor density : 1602 time to evaluate : 10.284 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 351 SER Chi-restraints excluded: chain 0 residue 389 THR Chi-restraints excluded: chain 0 residue 403 GLN Chi-restraints excluded: chain 0 residue 405 LEU Chi-restraints excluded: chain 0 residue 434 ILE Chi-restraints excluded: chain 1 residue 404 LEU Chi-restraints excluded: chain 1 residue 663 ASP Chi-restraints excluded: chain 1 residue 681 TYR Chi-restraints excluded: chain 2 residue 280 HIS Chi-restraints excluded: chain 2 residue 475 ILE Chi-restraints excluded: chain 2 residue 483 GLU Chi-restraints excluded: chain 4 residue 339 THR Chi-restraints excluded: chain 4 residue 363 SER Chi-restraints excluded: chain 4 residue 377 LEU Chi-restraints excluded: chain 4 residue 401 ILE Chi-restraints excluded: chain 4 residue 433 LEU Chi-restraints excluded: chain 4 residue 442 THR Chi-restraints excluded: chain 6 residue 175 VAL Chi-restraints excluded: chain 6 residue 178 THR Chi-restraints excluded: chain 6 residue 209 ASP Chi-restraints excluded: chain 6 residue 267 MET Chi-restraints excluded: chain 6 residue 348 ASN Chi-restraints excluded: chain 6 residue 354 CYS Chi-restraints excluded: chain 6 residue 388 MET Chi-restraints excluded: chain 7 residue 22 GLU Chi-restraints excluded: chain 7 residue 92 LEU Chi-restraints excluded: chain 7 residue 159 VAL Chi-restraints excluded: chain 7 residue 301 MET Chi-restraints excluded: chain 7 residue 322 ASP Chi-restraints excluded: chain 7 residue 367 ASP Chi-restraints excluded: chain 8 residue 166 THR Chi-restraints excluded: chain 8 residue 419 VAL Chi-restraints excluded: chain 9 residue 68 LEU Chi-restraints excluded: chain 9 residue 69 ASP Chi-restraints excluded: chain 9 residue 172 TYR Chi-restraints excluded: chain 9 residue 226 ASN Chi-restraints excluded: chain 9 residue 341 ILE Chi-restraints excluded: chain 9 residue 367 ASP Chi-restraints excluded: chain A residue 93 GLU Chi-restraints excluded: chain A residue 645 CYS Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain B residue 691 LEU Chi-restraints excluded: chain B residue 711 LEU Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 175 VAL Chi-restraints excluded: chain C residue 295 ASP Chi-restraints excluded: chain D residue 4 VAL Chi-restraints excluded: chain D residue 56 THR Chi-restraints excluded: chain D residue 137 VAL Chi-restraints excluded: chain D residue 172 TYR Chi-restraints excluded: chain D residue 186 ASN Chi-restraints excluded: chain E residue 122 ASP Chi-restraints excluded: chain E residue 134 VAL Chi-restraints excluded: chain E residue 154 PHE Chi-restraints excluded: chain G residue 65 LEU Chi-restraints excluded: chain G residue 199 CYS Chi-restraints excluded: chain G residue 300 MET Chi-restraints excluded: chain H residue 4 VAL Chi-restraints excluded: chain H residue 39 ASP Chi-restraints excluded: chain H residue 172 TYR Chi-restraints excluded: chain H residue 182 VAL Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain H residue 287 SER Chi-restraints excluded: chain H residue 413 MET Chi-restraints excluded: chain H residue 431 ASP Chi-restraints excluded: chain I residue 127 CYS Chi-restraints excluded: chain I residue 329 GLN Chi-restraints excluded: chain I residue 422 TYR Chi-restraints excluded: chain J residue 62 VAL Chi-restraints excluded: chain J residue 74 VAL Chi-restraints excluded: chain J residue 137 VAL Chi-restraints excluded: chain J residue 195 LEU Chi-restraints excluded: chain J residue 198 THR Chi-restraints excluded: chain J residue 268 MET Chi-restraints excluded: chain J residue 357 TYR Chi-restraints excluded: chain J residue 361 THR Chi-restraints excluded: chain J residue 413 MET Chi-restraints excluded: chain J residue 431 ASP Chi-restraints excluded: chain K residue 91 VAL Chi-restraints excluded: chain K residue 199 CYS Chi-restraints excluded: chain K residue 202 LEU Chi-restraints excluded: chain K residue 285 THR Chi-restraints excluded: chain K residue 300 MET Chi-restraints excluded: chain K residue 403 MET Chi-restraints excluded: chain L residue 50 ASN Chi-restraints excluded: chain L residue 137 VAL Chi-restraints excluded: chain L residue 149 LEU Chi-restraints excluded: chain L residue 179 THR Chi-restraints excluded: chain L residue 250 VAL Chi-restraints excluded: chain L residue 302 MET Chi-restraints excluded: chain L residue 318 MET Chi-restraints excluded: chain L residue 323 VAL Chi-restraints excluded: chain L residue 375 VAL Chi-restraints excluded: chain L residue 379 SER Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain N residue 14 ASP Chi-restraints excluded: chain N residue 35 TYR Chi-restraints excluded: chain O residue 60 VAL Chi-restraints excluded: chain O residue 323 THR Chi-restraints excluded: chain O residue 348 ASN Chi-restraints excluded: chain O residue 425 TYR Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 141 VAL Chi-restraints excluded: chain P residue 170 THR Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain P residue 191 THR Chi-restraints excluded: chain P residue 268 MET Chi-restraints excluded: chain P residue 363 VAL Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 37 HIS Chi-restraints excluded: chain Q residue 55 THR Chi-restraints excluded: chain Q residue 135 VAL Chi-restraints excluded: chain Q residue 178 THR Chi-restraints excluded: chain Q residue 224 ASP Chi-restraints excluded: chain Q residue 239 CYS Chi-restraints excluded: chain R residue 14 ILE Chi-restraints excluded: chain R residue 191 THR Chi-restraints excluded: chain R residue 322 ASP Chi-restraints excluded: chain R residue 324 VAL Chi-restraints excluded: chain R residue 328 VAL Chi-restraints excluded: chain R residue 433 GLU Chi-restraints excluded: chain S residue 8 GLN Chi-restraints excluded: chain S residue 27 GLU Chi-restraints excluded: chain S residue 134 GLN Chi-restraints excluded: chain S residue 155 ILE Chi-restraints excluded: chain S residue 169 VAL Chi-restraints excluded: chain S residue 198 GLU Chi-restraints excluded: chain S residue 268 VAL Chi-restraints excluded: chain S residue 374 ILE Chi-restraints excluded: chain S residue 421 GLU Chi-restraints excluded: chain T residue 149 LEU Chi-restraints excluded: chain T residue 170 THR Chi-restraints excluded: chain T residue 223 THR Chi-restraints excluded: chain T residue 309 HIS Chi-restraints excluded: chain T residue 398 MET Chi-restraints excluded: chain T residue 405 VAL Chi-restraints excluded: chain U residue 46 THR Chi-restraints excluded: chain W residue 66 MET Chi-restraints excluded: chain W residue 165 LEU Chi-restraints excluded: chain W residue 210 ILE Chi-restraints excluded: chain X residue 97 GLU Chi-restraints excluded: chain X residue 132 LEU Chi-restraints excluded: chain X residue 275 ILE Chi-restraints excluded: chain X residue 305 CYS Chi-restraints excluded: chain X residue 363 VAL Chi-restraints excluded: chain X residue 367 ASP Chi-restraints excluded: chain Y residue 5 VAL Chi-restraints excluded: chain Y residue 165 LEU Chi-restraints excluded: chain Y residue 166 THR Chi-restraints excluded: chain Y residue 169 VAL Chi-restraints excluded: chain Y residue 172 SER Chi-restraints excluded: chain Y residue 203 ASP Chi-restraints excluded: chain Y residue 354 CYS Chi-restraints excluded: chain Z residue 250 VAL Chi-restraints excluded: chain a residue 44 ILE Chi-restraints excluded: chain a residue 55 THR Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain f residue 36 ILE Chi-restraints excluded: chain i residue 42 LEU Chi-restraints excluded: chain i residue 149 THR Chi-restraints excluded: chain i residue 227 HIS Chi-restraints excluded: chain j residue 26 LEU Chi-restraints excluded: chain j residue 65 CYS Chi-restraints excluded: chain j residue 145 THR Chi-restraints excluded: chain j residue 194 LEU Chi-restraints excluded: chain j residue 275 ILE Chi-restraints excluded: chain j residue 345 ASP Chi-restraints excluded: chain k residue 143 THR Chi-restraints excluded: chain k residue 192 LEU Chi-restraints excluded: chain k residue 203 ASP Chi-restraints excluded: chain k residue 217 LEU Chi-restraints excluded: chain k residue 221 THR Chi-restraints excluded: chain k residue 227 HIS Chi-restraints excluded: chain l residue 153 MET Chi-restraints excluded: chain l residue 241 LEU Chi-restraints excluded: chain l residue 245 LEU Chi-restraints excluded: chain l residue 252 ILE Chi-restraints excluded: chain m residue 166 MET Chi-restraints excluded: chain m residue 177 TRP Chi-restraints excluded: chain o residue 24 VAL Chi-restraints excluded: chain p residue 60 VAL Chi-restraints excluded: chain p residue 87 LEU Chi-restraints excluded: chain q residue 34 TYR Chi-restraints excluded: chain r residue 12 ASN Chi-restraints excluded: chain t residue 275 ILE Chi-restraints excluded: chain t residue 296 PHE Chi-restraints excluded: chain t residue 328 VAL Chi-restraints excluded: chain u residue 181 ASP Chi-restraints excluded: chain u residue 182 LEU Chi-restraints excluded: chain u residue 246 ASP Chi-restraints excluded: chain u residue 251 THR Chi-restraints excluded: chain u residue 377 PHE Chi-restraints excluded: chain v residue 90 LEU Chi-restraints excluded: chain v residue 145 ILE Chi-restraints excluded: chain v residue 156 VAL Chi-restraints excluded: chain w residue 120 ILE Chi-restraints excluded: chain w residue 196 PHE Chi-restraints excluded: chain w residue 210 GLU Chi-restraints excluded: chain x residue 198 VAL Chi-restraints excluded: chain x residue 286 LEU Chi-restraints excluded: chain x residue 391 PHE Chi-restraints excluded: chain x residue 421 GLN Chi-restraints excluded: chain y residue 113 ILE Chi-restraints excluded: chain y residue 247 ASN Chi-restraints excluded: chain y residue 352 SER Chi-restraints excluded: chain z residue 133 GLN Chi-restraints excluded: chain z residue 217 LEU Chi-restraints excluded: chain z residue 230 LEU Chi-restraints excluded: chain z residue 303 VAL Chi-restraints excluded: chain z residue 357 TYR Chi-restraints excluded: chain z residue 391 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1672 random chunks: chunk 1346 optimal weight: 0.9990 chunk 917 optimal weight: 3.9990 chunk 23 optimal weight: 1.9990 chunk 1203 optimal weight: 1.9990 chunk 666 optimal weight: 0.6980 chunk 1379 optimal weight: 0.9990 chunk 1117 optimal weight: 0.6980 chunk 1 optimal weight: 1.9990 chunk 825 optimal weight: 0.1980 chunk 1450 optimal weight: 0.8980 chunk 407 optimal weight: 1.9990 overall best weight: 0.6982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 342 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 495 GLN ** 4 319 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 423 GLN ** 8 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 43 GLN ** E 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 337 ASN ** R 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 226 ASN X 256 GLN ** X 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 348 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 227 HIS ** j 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 107 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 233 GLN ** j 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 227 HIS ** l 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 163 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6956 moved from start: 0.1314 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 136157 Z= 0.209 Angle : 0.584 9.905 184406 Z= 0.296 Chirality : 0.042 0.254 20341 Planarity : 0.004 0.057 24010 Dihedral : 8.262 177.539 18800 Min Nonbonded Distance : 1.873 Molprobity Statistics. All-atom Clashscore : 12.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.78 % Favored : 95.22 % Rotamer: Outliers : 2.40 % Allowed : 14.90 % Favored : 82.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.31 % 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: -0.20 (0.07), residues: 16794 helix: 1.28 (0.06), residues: 8375 sheet: -0.64 (0.12), residues: 2035 loop : -1.92 (0.08), residues: 6384 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP k 397 HIS 0.014 0.001 HIS Q 105 PHE 0.033 0.001 PHE F 193 TYR 0.039 0.001 TYR 9 24 ARG 0.012 0.000 ARG 0 318 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33588 Ramachandran restraints generated. 16794 Oldfield, 0 Emsley, 16794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33588 Ramachandran restraints generated. 16794 Oldfield, 0 Emsley, 16794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2005 residues out of total 14384 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 337 poor density : 1668 time to evaluate : 11.635 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: 6 66 MET cc_start: 0.7701 (ppp) cc_final: 0.7100 (ppp) REVERT: 6 175 VAL cc_start: 0.7432 (OUTLIER) cc_final: 0.7067 (m) REVERT: 6 301 CYS cc_start: 0.6568 (t) cc_final: 0.6295 (t) REVERT: 6 348 ASN cc_start: 0.7342 (OUTLIER) cc_final: 0.7118 (m-40) REVERT: 6 388 MET cc_start: 0.7972 (OUTLIER) cc_final: 0.7756 (ttt) REVERT: 7 224 TYR cc_start: 0.7503 (m-10) cc_final: 0.7234 (m-10) REVERT: 7 397 LEU cc_start: 0.7584 (mt) cc_final: 0.7283 (mt) REVERT: 8 73 MET cc_start: 0.8341 (mmp) cc_final: 0.8042 (mmt) REVERT: 8 163 MET cc_start: 0.6066 (tpp) cc_final: 0.5708 (tpp) REVERT: 8 197 ASP cc_start: 0.6557 (t0) cc_final: 0.6089 (t0) REVERT: 9 155 GLU cc_start: 0.8214 (tt0) cc_final: 0.7578 (tm-30) REVERT: 9 172 TYR cc_start: 0.7838 (OUTLIER) cc_final: 0.7475 (t80) REVERT: 9 203 MET cc_start: 0.8498 (mmp) cc_final: 0.8250 (mmp) REVERT: 9 239 THR cc_start: 0.8223 (m) cc_final: 0.8000 (p) REVERT: 9 429 GLU cc_start: 0.6586 (tm-30) cc_final: 0.6040 (tm-30) REVERT: A 715 MET cc_start: 0.5140 (mtm) cc_final: 0.4756 (mtm) REVERT: B 73 VAL cc_start: 0.5148 (t) cc_final: 0.4757 (t) REVERT: B 132 GLU cc_start: 0.7146 (mm-30) cc_final: 0.6866 (mt-10) REVERT: B 155 MET cc_start: 0.6163 (tpp) cc_final: 0.5913 (tpp) REVERT: C 177 ASP cc_start: 0.7539 (t70) cc_final: 0.7054 (t70) REVERT: C 404 ASP cc_start: 0.8185 (OUTLIER) cc_final: 0.7884 (p0) REVERT: D 119 LEU cc_start: 0.7484 (pp) cc_final: 0.7144 (tt) REVERT: D 172 TYR cc_start: 0.7753 (OUTLIER) cc_final: 0.7473 (m-10) REVERT: E 186 MET cc_start: 0.5663 (OUTLIER) cc_final: 0.5425 (mmp) REVERT: G 26 ASP cc_start: 0.8082 (t70) cc_final: 0.7830 (t0) REVERT: G 328 GLU cc_start: 0.7036 (pt0) cc_final: 0.6817 (pt0) REVERT: H 24 TYR cc_start: 0.7685 (m-10) cc_final: 0.7231 (m-10) REVERT: H 172 TYR cc_start: 0.7215 (OUTLIER) cc_final: 0.6853 (t80) REVERT: H 212 ILE cc_start: 0.8331 (tp) cc_final: 0.7931 (pt) REVERT: H 284 GLU cc_start: 0.6766 (tm-30) cc_final: 0.6395 (tm-30) REVERT: H 287 SER cc_start: 0.7769 (OUTLIER) cc_final: 0.7482 (p) REVERT: H 377 MET cc_start: 0.7774 (tmm) cc_final: 0.7337 (tmm) REVERT: H 378 ILE cc_start: 0.8137 (OUTLIER) cc_final: 0.7747 (mt) REVERT: H 390 ARG cc_start: 0.7788 (tmm160) cc_final: 0.7523 (tmm160) REVERT: H 391 LEU cc_start: 0.7621 (tp) cc_final: 0.7178 (tp) REVERT: H 424 ASP cc_start: 0.7846 (t0) cc_final: 0.7574 (t0) REVERT: I 37 HIS cc_start: 0.7822 (m-70) cc_final: 0.7584 (m90) REVERT: I 325 GLU cc_start: 0.6630 (tp30) cc_final: 0.6214 (tp30) REVERT: I 329 GLN cc_start: 0.7760 (OUTLIER) cc_final: 0.7422 (tp40) REVERT: I 422 TYR cc_start: 0.8854 (OUTLIER) cc_final: 0.6320 (m-80) REVERT: J 211 ASP cc_start: 0.8051 (t0) cc_final: 0.7704 (t0) REVERT: J 224 TYR cc_start: 0.7928 (m-10) cc_final: 0.7721 (m-10) REVERT: K 47 ILE cc_start: 0.8268 (tp) cc_final: 0.8053 (tt) REVERT: K 233 MET cc_start: 0.7582 (mtp) cc_final: 0.7370 (mtm) REVERT: K 406 MET cc_start: 0.6952 (mpp) cc_final: 0.6579 (mmm) REVERT: L 24 TYR cc_start: 0.7876 (m-10) cc_final: 0.7464 (m-10) REVERT: L 203 MET cc_start: 0.8192 (OUTLIER) cc_final: 0.7871 (mmp) REVERT: L 356 ASN cc_start: 0.6996 (t0) cc_final: 0.6597 (t0) REVERT: O 307 HIS cc_start: 0.7162 (OUTLIER) cc_final: 0.6341 (m170) REVERT: P 123 ARG cc_start: 0.7210 (ttt180) cc_final: 0.6934 (ttm170) REVERT: P 198 THR cc_start: 0.8532 (m) cc_final: 0.8289 (t) REVERT: P 259 LEU cc_start: 0.8614 (tp) cc_final: 0.8324 (tp) REVERT: P 353 CYS cc_start: 0.6995 (m) cc_final: 0.6645 (p) REVERT: P 377 MET cc_start: 0.7734 (tmm) cc_final: 0.7154 (tmm) REVERT: Q 55 THR cc_start: 0.7634 (OUTLIER) cc_final: 0.7313 (p) REVERT: Q 66 MET cc_start: 0.6695 (ptp) cc_final: 0.6298 (ptt) REVERT: Q 131 GLN cc_start: 0.5908 (tp-100) cc_final: 0.5182 (tp-100) REVERT: Q 191 GLN cc_start: 0.8232 (OUTLIER) cc_final: 0.8032 (mp10) REVERT: Q 197 ASP cc_start: 0.8070 (t0) cc_final: 0.7672 (t0) REVERT: Q 328 GLU cc_start: 0.7296 (pt0) cc_final: 0.6818 (pt0) REVERT: R 183 GLU cc_start: 0.6739 (pm20) cc_final: 0.6199 (pm20) REVERT: R 433 GLU cc_start: 0.8159 (OUTLIER) cc_final: 0.7725 (mp0) REVERT: S 134 GLN cc_start: 0.8240 (OUTLIER) cc_final: 0.7212 (pp30) REVERT: S 168 SER cc_start: 0.8752 (m) cc_final: 0.8316 (p) REVERT: S 263 LEU cc_start: 0.8591 (OUTLIER) cc_final: 0.8234 (tt) REVERT: S 268 VAL cc_start: 0.8435 (OUTLIER) cc_final: 0.8210 (p) REVERT: T 18 ASN cc_start: 0.6534 (m-40) cc_final: 0.6310 (m-40) REVERT: T 203 MET cc_start: 0.7865 (mmt) cc_final: 0.7565 (mmt) REVERT: T 431 ASP cc_start: 0.7972 (m-30) cc_final: 0.7578 (m-30) REVERT: W 164 MET cc_start: 0.7327 (tmm) cc_final: 0.6998 (tmm) REVERT: W 210 ILE cc_start: 0.8717 (OUTLIER) cc_final: 0.8194 (mp) REVERT: W 312 THR cc_start: 0.8279 (OUTLIER) cc_final: 0.8026 (p) REVERT: W 415 MET cc_start: 0.7895 (tpp) cc_final: 0.7357 (mmt) REVERT: X 218 ASP cc_start: 0.7224 (t70) cc_final: 0.6942 (t70) REVERT: X 268 MET cc_start: 0.7998 (mpp) cc_final: 0.6913 (mpp) REVERT: X 377 MET cc_start: 0.8123 (tmm) cc_final: 0.7893 (tmm) REVERT: Y 112 LEU cc_start: 0.8590 (tp) cc_final: 0.8124 (tp) REVERT: Y 147 MET cc_start: 0.6960 (ttm) cc_final: 0.6640 (ttt) REVERT: d 28 THR cc_start: 0.7944 (p) cc_final: 0.7673 (p) REVERT: e 48 PHE cc_start: 0.7451 (OUTLIER) cc_final: 0.6695 (t80) REVERT: i 149 THR cc_start: 0.7180 (OUTLIER) cc_final: 0.6869 (m) REVERT: i 202 LEU cc_start: 0.7540 (mt) cc_final: 0.7324 (mp) REVERT: i 359 LYS cc_start: 0.8099 (mmtt) cc_final: 0.7609 (mmtt) REVERT: j 367 ASP cc_start: 0.7453 (p0) cc_final: 0.7221 (p0) REVERT: j 377 MET cc_start: 0.7234 (tmm) cc_final: 0.6887 (tmm) REVERT: k 236 ILE cc_start: 0.8472 (mm) cc_final: 0.8210 (mm) REVERT: l 53 GLU cc_start: 0.6241 (tm-30) cc_final: 0.5734 (tm-30) REVERT: l 139 ASP cc_start: 0.8035 (t70) cc_final: 0.7793 (t0) REVERT: m 177 TRP cc_start: 0.5752 (OUTLIER) cc_final: 0.4169 (t-100) REVERT: s 605 ASP cc_start: 0.8129 (t0) cc_final: 0.7918 (t0) REVERT: t 136 LEU cc_start: 0.7349 (OUTLIER) cc_final: 0.6669 (pp) REVERT: t 318 MET cc_start: 0.7179 (mpp) cc_final: 0.6845 (mpp) REVERT: y 406 MET cc_start: 0.6772 (tmm) cc_final: 0.6382 (tpp) REVERT: y 415 MET cc_start: 0.7664 (tpp) cc_final: 0.7339 (tpt) REVERT: z 22 GLU cc_start: 0.8053 (pp20) cc_final: 0.7784 (pp20) REVERT: z 133 GLN cc_start: 0.7470 (OUTLIER) cc_final: 0.6982 (mt0) REVERT: z 203 MET cc_start: 0.8010 (mmt) cc_final: 0.7651 (mmm) outliers start: 337 outliers final: 221 residues processed: 1878 average time/residue: 1.0954 time to fit residues: 3675.2875 Evaluate side-chains 1837 residues out of total 14384 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 248 poor density : 1589 time to evaluate : 11.498 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 389 THR Chi-restraints excluded: chain 0 residue 403 GLN Chi-restraints excluded: chain 0 residue 405 LEU Chi-restraints excluded: chain 0 residue 434 ILE Chi-restraints excluded: chain 1 residue 370 ASP Chi-restraints excluded: chain 1 residue 404 LEU Chi-restraints excluded: chain 1 residue 663 ASP Chi-restraints excluded: chain 1 residue 681 TYR Chi-restraints excluded: chain 2 residue 280 HIS Chi-restraints excluded: chain 2 residue 483 GLU Chi-restraints excluded: chain 4 residue 377 LEU Chi-restraints excluded: chain 4 residue 401 ILE Chi-restraints excluded: chain 4 residue 433 LEU Chi-restraints excluded: chain 4 residue 442 THR Chi-restraints excluded: chain 6 residue 103 LYS Chi-restraints excluded: chain 6 residue 175 VAL Chi-restraints excluded: chain 6 residue 178 THR Chi-restraints excluded: chain 6 residue 209 ASP Chi-restraints excluded: chain 6 residue 267 MET Chi-restraints excluded: chain 6 residue 348 ASN Chi-restraints excluded: chain 6 residue 354 CYS Chi-restraints excluded: chain 6 residue 388 MET Chi-restraints excluded: chain 7 residue 22 GLU Chi-restraints excluded: chain 7 residue 92 LEU Chi-restraints excluded: chain 7 residue 159 VAL Chi-restraints excluded: chain 7 residue 301 MET Chi-restraints excluded: chain 7 residue 322 ASP Chi-restraints excluded: chain 7 residue 367 ASP Chi-restraints excluded: chain 7 residue 398 MET Chi-restraints excluded: chain 8 residue 113 ILE Chi-restraints excluded: chain 8 residue 166 THR Chi-restraints excluded: chain 8 residue 218 THR Chi-restraints excluded: chain 8 residue 419 VAL Chi-restraints excluded: chain 9 residue 68 LEU Chi-restraints excluded: chain 9 residue 69 ASP Chi-restraints excluded: chain 9 residue 136 LEU Chi-restraints excluded: chain 9 residue 172 TYR Chi-restraints excluded: chain 9 residue 226 ASN Chi-restraints excluded: chain 9 residue 341 ILE Chi-restraints excluded: chain 9 residue 367 ASP Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 93 GLU Chi-restraints excluded: chain A residue 209 THR Chi-restraints excluded: chain A residue 645 CYS Chi-restraints excluded: chain B residue 691 LEU Chi-restraints excluded: chain B residue 711 LEU Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 175 VAL Chi-restraints excluded: chain C residue 295 ASP Chi-restraints excluded: chain C residue 404 ASP Chi-restraints excluded: chain D residue 4 VAL Chi-restraints excluded: chain D residue 7 ILE Chi-restraints excluded: chain D residue 26 LEU Chi-restraints excluded: chain D residue 56 THR Chi-restraints excluded: chain D residue 137 VAL Chi-restraints excluded: chain D residue 172 TYR Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 375 VAL Chi-restraints excluded: chain E residue 122 ASP Chi-restraints excluded: chain E residue 134 VAL Chi-restraints excluded: chain E residue 154 PHE Chi-restraints excluded: chain E residue 186 MET Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 178 LEU Chi-restraints excluded: chain G residue 44 LEU Chi-restraints excluded: chain G residue 65 LEU Chi-restraints excluded: chain G residue 199 CYS Chi-restraints excluded: chain G residue 300 MET Chi-restraints excluded: chain H residue 4 VAL Chi-restraints excluded: chain H residue 39 ASP Chi-restraints excluded: chain H residue 170 THR Chi-restraints excluded: chain H residue 172 TYR Chi-restraints excluded: chain H residue 182 VAL Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain H residue 268 MET Chi-restraints excluded: chain H residue 287 SER Chi-restraints excluded: chain H residue 375 VAL Chi-restraints excluded: chain H residue 378 ILE Chi-restraints excluded: chain H residue 413 MET Chi-restraints excluded: chain H residue 431 ASP Chi-restraints excluded: chain I residue 127 CYS Chi-restraints excluded: chain I residue 236 ILE Chi-restraints excluded: chain I residue 329 GLN Chi-restraints excluded: chain I residue 422 TYR Chi-restraints excluded: chain J residue 62 VAL Chi-restraints excluded: chain J residue 74 VAL Chi-restraints excluded: chain J residue 137 VAL Chi-restraints excluded: chain J residue 198 THR Chi-restraints excluded: chain J residue 268 MET Chi-restraints excluded: chain J residue 357 TYR Chi-restraints excluded: chain J residue 361 THR Chi-restraints excluded: chain J residue 413 MET Chi-restraints excluded: chain J residue 431 ASP Chi-restraints excluded: chain K residue 24 VAL Chi-restraints excluded: chain K residue 91 VAL Chi-restraints excluded: chain K residue 199 CYS Chi-restraints excluded: chain K residue 202 LEU Chi-restraints excluded: chain K residue 285 THR Chi-restraints excluded: chain K residue 403 MET Chi-restraints excluded: chain L residue 50 ASN Chi-restraints excluded: chain L residue 110 ILE Chi-restraints excluded: chain L residue 137 VAL Chi-restraints excluded: chain L residue 149 LEU Chi-restraints excluded: chain L residue 179 THR Chi-restraints excluded: chain L residue 203 MET Chi-restraints excluded: chain L residue 250 VAL Chi-restraints excluded: chain L residue 375 VAL Chi-restraints excluded: chain L residue 379 SER Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 14 ASP Chi-restraints excluded: chain O residue 60 VAL Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 307 HIS Chi-restraints excluded: chain O residue 323 THR Chi-restraints excluded: chain O residue 348 ASN Chi-restraints excluded: chain O residue 425 TYR Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 141 VAL Chi-restraints excluded: chain P residue 170 THR Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain P residue 172 TYR Chi-restraints excluded: chain P residue 191 THR Chi-restraints excluded: chain P residue 268 MET Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 37 HIS Chi-restraints excluded: chain Q residue 55 THR Chi-restraints excluded: chain Q residue 135 VAL Chi-restraints excluded: chain Q residue 178 THR Chi-restraints excluded: chain Q residue 191 GLN Chi-restraints excluded: chain Q residue 224 ASP Chi-restraints excluded: chain Q residue 239 CYS Chi-restraints excluded: chain R residue 14 ILE Chi-restraints excluded: chain R residue 191 THR Chi-restraints excluded: chain R residue 313 MET Chi-restraints excluded: chain R residue 322 ASP Chi-restraints excluded: chain R residue 324 VAL Chi-restraints excluded: chain R residue 328 VAL Chi-restraints excluded: chain R residue 433 GLU Chi-restraints excluded: chain S residue 8 GLN Chi-restraints excluded: chain S residue 91 VAL Chi-restraints excluded: chain S residue 134 GLN Chi-restraints excluded: chain S residue 155 ILE Chi-restraints excluded: chain S residue 169 VAL Chi-restraints excluded: chain S residue 198 GLU Chi-restraints excluded: chain S residue 263 LEU Chi-restraints excluded: chain S residue 268 VAL Chi-restraints excluded: chain S residue 374 ILE Chi-restraints excluded: chain S residue 377 MET Chi-restraints excluded: chain S residue 421 GLU Chi-restraints excluded: chain T residue 149 LEU Chi-restraints excluded: chain T residue 170 THR Chi-restraints excluded: chain T residue 223 THR Chi-restraints excluded: chain T residue 309 HIS Chi-restraints excluded: chain T residue 398 MET Chi-restraints excluded: chain T residue 405 VAL Chi-restraints excluded: chain T residue 413 MET Chi-restraints excluded: chain V residue 26 THR Chi-restraints excluded: chain W residue 66 MET Chi-restraints excluded: chain W residue 134 GLN Chi-restraints excluded: chain W residue 165 LEU Chi-restraints excluded: chain W residue 210 ILE Chi-restraints excluded: chain W residue 268 VAL Chi-restraints excluded: chain W residue 312 THR Chi-restraints excluded: chain X residue 97 GLU Chi-restraints excluded: chain X residue 132 LEU Chi-restraints excluded: chain X residue 167 LEU Chi-restraints excluded: chain X residue 172 TYR Chi-restraints excluded: chain X residue 275 ILE Chi-restraints excluded: chain X residue 305 CYS Chi-restraints excluded: chain X residue 363 VAL Chi-restraints excluded: chain X residue 367 ASP Chi-restraints excluded: chain Y residue 5 VAL Chi-restraints excluded: chain Y residue 165 LEU Chi-restraints excluded: chain Y residue 166 THR Chi-restraints excluded: chain Y residue 169 VAL Chi-restraints excluded: chain Y residue 172 SER Chi-restraints excluded: chain Y residue 203 ASP Chi-restraints excluded: chain Y residue 354 CYS Chi-restraints excluded: chain Z residue 238 LEU Chi-restraints excluded: chain Z residue 250 VAL Chi-restraints excluded: chain Z residue 276 ILE Chi-restraints excluded: chain a residue 44 ILE Chi-restraints excluded: chain a residue 48 PHE Chi-restraints excluded: chain a residue 55 THR Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain e residue 48 PHE Chi-restraints excluded: chain f residue 25 ASP Chi-restraints excluded: chain f residue 36 ILE Chi-restraints excluded: chain f residue 53 ASN Chi-restraints excluded: chain i residue 42 LEU Chi-restraints excluded: chain i residue 149 THR Chi-restraints excluded: chain i residue 227 HIS Chi-restraints excluded: chain i residue 258 ILE Chi-restraints excluded: chain j residue 26 LEU Chi-restraints excluded: chain j residue 65 CYS Chi-restraints excluded: chain j residue 145 THR Chi-restraints excluded: chain j residue 194 LEU Chi-restraints excluded: chain j residue 275 ILE Chi-restraints excluded: chain j residue 345 ASP Chi-restraints excluded: chain k residue 143 THR Chi-restraints excluded: chain k residue 192 LEU Chi-restraints excluded: chain k residue 203 ASP Chi-restraints excluded: chain k residue 217 LEU Chi-restraints excluded: chain k residue 221 THR Chi-restraints excluded: chain k residue 314 SER Chi-restraints excluded: chain l residue 132 LEU Chi-restraints excluded: chain l residue 153 MET Chi-restraints excluded: chain l residue 174 VAL Chi-restraints excluded: chain l residue 241 LEU Chi-restraints excluded: chain l residue 245 LEU Chi-restraints excluded: chain l residue 252 ILE Chi-restraints excluded: chain m residue 166 MET Chi-restraints excluded: chain m residue 177 TRP Chi-restraints excluded: chain o residue 24 VAL Chi-restraints excluded: chain p residue 60 VAL Chi-restraints excluded: chain p residue 87 LEU Chi-restraints excluded: chain q residue 34 TYR Chi-restraints excluded: chain r residue 12 ASN Chi-restraints excluded: chain s residue 579 ASP Chi-restraints excluded: chain t residue 6 SER Chi-restraints excluded: chain t residue 136 LEU Chi-restraints excluded: chain t residue 275 ILE Chi-restraints excluded: chain t residue 296 PHE Chi-restraints excluded: chain t residue 328 VAL Chi-restraints excluded: chain u residue 107 LEU Chi-restraints excluded: chain u residue 181 ASP Chi-restraints excluded: chain u residue 251 THR Chi-restraints excluded: chain u residue 377 PHE Chi-restraints excluded: chain v residue 90 LEU Chi-restraints excluded: chain v residue 145 ILE Chi-restraints excluded: chain v residue 156 VAL Chi-restraints excluded: chain v residue 222 TYR Chi-restraints excluded: chain w residue 120 ILE Chi-restraints excluded: chain w residue 154 SER Chi-restraints excluded: chain w residue 196 PHE Chi-restraints excluded: chain x residue 198 VAL Chi-restraints excluded: chain x residue 286 LEU Chi-restraints excluded: chain x residue 391 PHE Chi-restraints excluded: chain x residue 421 GLN Chi-restraints excluded: chain y residue 113 ILE Chi-restraints excluded: chain y residue 247 ASN Chi-restraints excluded: chain y residue 352 SER Chi-restraints excluded: chain y residue 376 GLU Chi-restraints excluded: chain z residue 133 GLN Chi-restraints excluded: chain z residue 217 LEU Chi-restraints excluded: chain z residue 303 VAL Chi-restraints excluded: chain z residue 357 TYR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1672 random chunks: chunk 543 optimal weight: 0.6980 chunk 1455 optimal weight: 3.9990 chunk 319 optimal weight: 0.6980 chunk 948 optimal weight: 5.9990 chunk 398 optimal weight: 0.0570 chunk 1617 optimal weight: 0.5980 chunk 1342 optimal weight: 0.5980 chunk 749 optimal weight: 4.9990 chunk 134 optimal weight: 0.6980 chunk 535 optimal weight: 2.9990 chunk 849 optimal weight: 0.3980 overall best weight: 0.4698 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 319 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 423 GLN ** 8 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 128 ASN ** C 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 99 ASN ** O 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 337 ASN R 258 ASN ** S 334 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 226 ASN X 256 GLN ** X 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 348 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 57 HIS ** f 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 35 ASN ** h 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 227 HIS ** j 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 107 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 233 GLN ** j 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 163 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6934 moved from start: 0.1469 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 136157 Z= 0.177 Angle : 0.572 11.283 184406 Z= 0.289 Chirality : 0.042 0.507 20341 Planarity : 0.003 0.054 24010 Dihedral : 8.161 177.577 18800 Min Nonbonded Distance : 1.907 Molprobity Statistics. All-atom Clashscore : 12.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.45 % Favored : 95.55 % Rotamer: Outliers : 2.41 % Allowed : 15.84 % Favored : 81.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.31 % 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: 16794 helix: 1.36 (0.06), residues: 8375 sheet: -0.56 (0.12), residues: 2035 loop : -1.87 (0.08), residues: 6384 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.001 TRP k 397 HIS 0.015 0.001 HIS G 105 PHE 0.029 0.001 PHE C 242 TYR 0.024 0.001 TYR v 152 ARG 0.008 0.000 ARG 0 435 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33588 Ramachandran restraints generated. 16794 Oldfield, 0 Emsley, 16794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33588 Ramachandran restraints generated. 16794 Oldfield, 0 Emsley, 16794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2030 residues out of total 14384 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 339 poor density : 1691 time to evaluate : 11.763 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: 6 66 MET cc_start: 0.7681 (ppp) cc_final: 0.7090 (ppp) REVERT: 6 175 VAL cc_start: 0.7430 (OUTLIER) cc_final: 0.7065 (m) REVERT: 6 301 CYS cc_start: 0.6510 (t) cc_final: 0.6268 (t) REVERT: 6 348 ASN cc_start: 0.7322 (OUTLIER) cc_final: 0.7101 (m-40) REVERT: 7 224 TYR cc_start: 0.7513 (m-10) cc_final: 0.7231 (m-10) REVERT: 7 397 LEU cc_start: 0.7563 (mt) cc_final: 0.7255 (mt) REVERT: 8 44 LEU cc_start: 0.8986 (OUTLIER) cc_final: 0.8690 (tt) REVERT: 8 73 MET cc_start: 0.8388 (mmp) cc_final: 0.8050 (mmt) REVERT: 8 163 MET cc_start: 0.6012 (tpp) cc_final: 0.5681 (tpp) REVERT: 8 197 ASP cc_start: 0.6502 (t0) cc_final: 0.6151 (t0) REVERT: 9 155 GLU cc_start: 0.8207 (tt0) cc_final: 0.7566 (tm-30) REVERT: 9 172 TYR cc_start: 0.7821 (OUTLIER) cc_final: 0.7457 (t80) REVERT: 9 203 MET cc_start: 0.8517 (mmp) cc_final: 0.8130 (mmp) REVERT: 9 239 THR cc_start: 0.8229 (m) cc_final: 0.8022 (p) REVERT: 9 254 GLU cc_start: 0.6853 (mm-30) cc_final: 0.6252 (mm-30) REVERT: 9 429 GLU cc_start: 0.6532 (tm-30) cc_final: 0.5991 (tm-30) REVERT: B 73 VAL cc_start: 0.5115 (t) cc_final: 0.4701 (t) REVERT: B 132 GLU cc_start: 0.7186 (mm-30) cc_final: 0.6936 (mt-10) REVERT: C 177 ASP cc_start: 0.7534 (t70) cc_final: 0.7055 (t70) REVERT: C 404 ASP cc_start: 0.8186 (OUTLIER) cc_final: 0.7956 (p0) REVERT: D 172 TYR cc_start: 0.7730 (OUTLIER) cc_final: 0.7457 (m-80) REVERT: D 217 LEU cc_start: 0.8813 (OUTLIER) cc_final: 0.8528 (tt) REVERT: E 186 MET cc_start: 0.5573 (OUTLIER) cc_final: 0.5218 (mmp) REVERT: G 26 ASP cc_start: 0.7723 (t70) cc_final: 0.7433 (t0) REVERT: H 24 TYR cc_start: 0.7665 (m-10) cc_final: 0.7204 (m-10) REVERT: H 172 TYR cc_start: 0.7176 (OUTLIER) cc_final: 0.6830 (t80) REVERT: H 284 GLU cc_start: 0.6750 (tm-30) cc_final: 0.6412 (tm-30) REVERT: H 287 SER cc_start: 0.7744 (OUTLIER) cc_final: 0.7429 (p) REVERT: H 377 MET cc_start: 0.7711 (tmm) cc_final: 0.7283 (tmm) REVERT: H 378 ILE cc_start: 0.8138 (OUTLIER) cc_final: 0.7769 (mt) REVERT: H 390 ARG cc_start: 0.7796 (tmm160) cc_final: 0.7512 (tmm160) REVERT: H 391 LEU cc_start: 0.7637 (tp) cc_final: 0.7233 (tp) REVERT: H 424 ASP cc_start: 0.7831 (t0) cc_final: 0.7541 (t0) REVERT: I 37 HIS cc_start: 0.7816 (m-70) cc_final: 0.7605 (m90) REVERT: I 134 GLN cc_start: 0.8279 (OUTLIER) cc_final: 0.7706 (pp30) REVERT: I 325 GLU cc_start: 0.6583 (tp30) cc_final: 0.6176 (tp30) REVERT: I 422 TYR cc_start: 0.8835 (OUTLIER) cc_final: 0.6331 (m-80) REVERT: J 105 ARG cc_start: 0.8220 (ttm-80) cc_final: 0.7948 (ttm-80) REVERT: J 172 TYR cc_start: 0.6632 (OUTLIER) cc_final: 0.6406 (m-80) REVERT: J 211 ASP cc_start: 0.8068 (t0) cc_final: 0.7692 (t0) REVERT: K 47 ILE cc_start: 0.8271 (tp) cc_final: 0.8050 (tt) REVERT: K 183 TYR cc_start: 0.7625 (m-80) cc_final: 0.7410 (m-80) REVERT: K 233 MET cc_start: 0.7616 (mtp) cc_final: 0.7391 (mtm) REVERT: K 300 MET cc_start: 0.8682 (OUTLIER) cc_final: 0.8200 (mpp) REVERT: K 406 MET cc_start: 0.6936 (mpp) cc_final: 0.6568 (mmm) REVERT: L 24 TYR cc_start: 0.7867 (m-10) cc_final: 0.7434 (m-10) REVERT: L 356 ASN cc_start: 0.6991 (t0) cc_final: 0.6594 (t0) REVERT: N 35 TYR cc_start: 0.1622 (OUTLIER) cc_final: 0.1286 (t80) REVERT: O 307 HIS cc_start: 0.7129 (OUTLIER) cc_final: 0.6303 (m170) REVERT: P 123 ARG cc_start: 0.7199 (ttt180) cc_final: 0.6929 (ttm170) REVERT: P 132 LEU cc_start: 0.8944 (tp) cc_final: 0.8737 (tp) REVERT: P 198 THR cc_start: 0.8432 (m) cc_final: 0.8204 (t) REVERT: P 259 LEU cc_start: 0.8545 (tp) cc_final: 0.8303 (tp) REVERT: P 353 CYS cc_start: 0.6953 (m) cc_final: 0.6635 (p) REVERT: P 377 MET cc_start: 0.7714 (tmm) cc_final: 0.7147 (tmm) REVERT: Q 55 THR cc_start: 0.7576 (OUTLIER) cc_final: 0.7256 (p) REVERT: Q 66 MET cc_start: 0.6774 (ptp) cc_final: 0.6347 (ptt) REVERT: Q 131 GLN cc_start: 0.5892 (tp-100) cc_final: 0.5200 (tp-100) REVERT: Q 197 ASP cc_start: 0.8064 (t0) cc_final: 0.7667 (t0) REVERT: Q 328 GLU cc_start: 0.7272 (pt0) cc_final: 0.6891 (pt0) REVERT: R 183 GLU cc_start: 0.6705 (pm20) cc_final: 0.6178 (pm20) REVERT: R 433 GLU cc_start: 0.8149 (OUTLIER) cc_final: 0.7693 (mp0) REVERT: S 48 ASN cc_start: 0.8129 (p0) cc_final: 0.7880 (p0) REVERT: S 134 GLN cc_start: 0.8220 (OUTLIER) cc_final: 0.7203 (pp30) REVERT: S 168 SER cc_start: 0.8741 (m) cc_final: 0.8321 (p) REVERT: S 263 LEU cc_start: 0.8566 (OUTLIER) cc_final: 0.8193 (tt) REVERT: T 18 ASN cc_start: 0.6479 (m-40) cc_final: 0.6241 (m-40) REVERT: T 203 MET cc_start: 0.7926 (mmt) cc_final: 0.7560 (mmt) REVERT: T 431 ASP cc_start: 0.7937 (m-30) cc_final: 0.7545 (m-30) REVERT: W 164 MET cc_start: 0.7305 (tmm) cc_final: 0.6954 (tmm) REVERT: W 210 ILE cc_start: 0.8720 (OUTLIER) cc_final: 0.8195 (mp) REVERT: W 291 GLN cc_start: 0.7587 (mp10) cc_final: 0.7290 (mp10) REVERT: X 69 ASP cc_start: 0.7658 (t0) cc_final: 0.7429 (t0) REVERT: X 203 MET cc_start: 0.7314 (mmp) cc_final: 0.7034 (mmm) REVERT: X 218 ASP cc_start: 0.7179 (t70) cc_final: 0.6867 (t70) REVERT: X 268 MET cc_start: 0.7986 (mpp) cc_final: 0.6819 (mpp) REVERT: X 377 MET cc_start: 0.8101 (tmm) cc_final: 0.7875 (tmm) REVERT: Y 21 TRP cc_start: 0.7954 (m100) cc_final: 0.7675 (m100) REVERT: Y 112 LEU cc_start: 0.8569 (tp) cc_final: 0.8101 (tp) REVERT: Z 417 GLU cc_start: 0.5999 (pt0) cc_final: 0.5779 (pt0) REVERT: d 28 THR cc_start: 0.7884 (p) cc_final: 0.7614 (p) REVERT: e 48 PHE cc_start: 0.7515 (OUTLIER) cc_final: 0.6750 (t80) REVERT: g 32 GLU cc_start: 0.6218 (OUTLIER) cc_final: 0.6009 (pm20) REVERT: i 149 THR cc_start: 0.7178 (OUTLIER) cc_final: 0.6882 (m) REVERT: i 332 ASN cc_start: 0.8020 (t0) cc_final: 0.7813 (t0) REVERT: k 108 GLU cc_start: 0.7619 (mp0) cc_final: 0.7279 (mp0) REVERT: k 236 ILE cc_start: 0.8443 (mm) cc_final: 0.8173 (mm) REVERT: l 53 GLU cc_start: 0.6279 (tm-30) cc_final: 0.5717 (tm-30) REVERT: l 116 LEU cc_start: 0.8760 (tp) cc_final: 0.8546 (tp) REVERT: l 139 ASP cc_start: 0.7984 (t70) cc_final: 0.7739 (t0) REVERT: m 33 GLU cc_start: 0.6522 (OUTLIER) cc_final: 0.6298 (pp20) REVERT: m 177 TRP cc_start: 0.5940 (OUTLIER) cc_final: 0.4220 (t-100) REVERT: p 88 PHE cc_start: 0.3382 (p90) cc_final: 0.3162 (p90) REVERT: s 605 ASP cc_start: 0.8118 (t0) cc_final: 0.7904 (t0) REVERT: t 26 LEU cc_start: 0.8675 (tp) cc_final: 0.8431 (mp) REVERT: t 136 LEU cc_start: 0.7340 (OUTLIER) cc_final: 0.6689 (pp) REVERT: t 167 LEU cc_start: 0.8902 (mm) cc_final: 0.8698 (mt) REVERT: t 296 PHE cc_start: 0.8257 (OUTLIER) cc_final: 0.8049 (t80) REVERT: t 318 MET cc_start: 0.7160 (mpp) cc_final: 0.6827 (mpp) REVERT: z 22 GLU cc_start: 0.8027 (pp20) cc_final: 0.7768 (pp20) REVERT: z 133 GLN cc_start: 0.7499 (OUTLIER) cc_final: 0.6931 (mt0) REVERT: z 203 MET cc_start: 0.7980 (mmt) cc_final: 0.7619 (mmm) outliers start: 339 outliers final: 219 residues processed: 1913 average time/residue: 1.0860 time to fit residues: 3725.5049 Evaluate side-chains 1844 residues out of total 14384 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 249 poor density : 1595 time to evaluate : 11.510 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 405 LEU Chi-restraints excluded: chain 1 residue 370 ASP Chi-restraints excluded: chain 1 residue 404 LEU Chi-restraints excluded: chain 1 residue 663 ASP Chi-restraints excluded: chain 1 residue 681 TYR Chi-restraints excluded: chain 2 residue 280 HIS Chi-restraints excluded: chain 2 residue 331 LEU Chi-restraints excluded: chain 4 residue 401 ILE Chi-restraints excluded: chain 4 residue 433 LEU Chi-restraints excluded: chain 4 residue 442 THR Chi-restraints excluded: chain 6 residue 103 LYS Chi-restraints excluded: chain 6 residue 114 ASP Chi-restraints excluded: chain 6 residue 175 VAL Chi-restraints excluded: chain 6 residue 178 THR Chi-restraints excluded: chain 6 residue 209 ASP Chi-restraints excluded: chain 6 residue 213 ARG Chi-restraints excluded: chain 6 residue 267 MET Chi-restraints excluded: chain 6 residue 348 ASN Chi-restraints excluded: chain 6 residue 354 CYS Chi-restraints excluded: chain 7 residue 159 VAL Chi-restraints excluded: chain 7 residue 239 THR Chi-restraints excluded: chain 7 residue 301 MET Chi-restraints excluded: chain 7 residue 322 ASP Chi-restraints excluded: chain 7 residue 367 ASP Chi-restraints excluded: chain 7 residue 398 MET Chi-restraints excluded: chain 8 residue 44 LEU Chi-restraints excluded: chain 8 residue 113 ILE Chi-restraints excluded: chain 8 residue 166 THR Chi-restraints excluded: chain 8 residue 218 THR Chi-restraints excluded: chain 8 residue 419 VAL Chi-restraints excluded: chain 9 residue 68 LEU Chi-restraints excluded: chain 9 residue 69 ASP Chi-restraints excluded: chain 9 residue 136 LEU Chi-restraints excluded: chain 9 residue 172 TYR Chi-restraints excluded: chain 9 residue 226 ASN Chi-restraints excluded: chain 9 residue 341 ILE Chi-restraints excluded: chain 9 residue 367 ASP Chi-restraints excluded: chain 9 residue 391 LEU Chi-restraints excluded: chain A residue 93 GLU Chi-restraints excluded: chain A residue 209 THR Chi-restraints excluded: chain A residue 645 CYS Chi-restraints excluded: chain B residue 51 GLN Chi-restraints excluded: chain B residue 691 LEU Chi-restraints excluded: chain B residue 696 LEU Chi-restraints excluded: chain B residue 711 LEU Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 175 VAL Chi-restraints excluded: chain C residue 295 ASP Chi-restraints excluded: chain C residue 404 ASP Chi-restraints excluded: chain D residue 4 VAL Chi-restraints excluded: chain D residue 7 ILE Chi-restraints excluded: chain D residue 56 THR Chi-restraints excluded: chain D residue 137 VAL Chi-restraints excluded: chain D residue 172 TYR Chi-restraints excluded: chain D residue 186 ASN Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 217 LEU Chi-restraints excluded: chain D residue 255 PHE Chi-restraints excluded: chain D residue 375 VAL Chi-restraints excluded: chain E residue 122 ASP Chi-restraints excluded: chain E residue 134 VAL Chi-restraints excluded: chain E residue 138 THR Chi-restraints excluded: chain E residue 154 PHE Chi-restraints excluded: chain E residue 186 MET Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 178 LEU Chi-restraints excluded: chain G residue 44 LEU Chi-restraints excluded: chain G residue 300 MET Chi-restraints excluded: chain H residue 4 VAL Chi-restraints excluded: chain H residue 39 ASP Chi-restraints excluded: chain H residue 172 TYR Chi-restraints excluded: chain H residue 182 VAL Chi-restraints excluded: chain H residue 287 SER Chi-restraints excluded: chain H residue 375 VAL Chi-restraints excluded: chain H residue 378 ILE Chi-restraints excluded: chain H residue 413 MET Chi-restraints excluded: chain H residue 431 ASP Chi-restraints excluded: chain I residue 127 CYS Chi-restraints excluded: chain I residue 134 GLN Chi-restraints excluded: chain I residue 236 ILE Chi-restraints excluded: chain I residue 329 GLN Chi-restraints excluded: chain I residue 422 TYR Chi-restraints excluded: chain J residue 62 VAL Chi-restraints excluded: chain J residue 74 VAL Chi-restraints excluded: chain J residue 137 VAL Chi-restraints excluded: chain J residue 172 TYR Chi-restraints excluded: chain J residue 198 THR Chi-restraints excluded: chain J residue 268 MET Chi-restraints excluded: chain J residue 357 TYR Chi-restraints excluded: chain J residue 361 THR Chi-restraints excluded: chain J residue 413 MET Chi-restraints excluded: chain J residue 431 ASP Chi-restraints excluded: chain K residue 24 VAL Chi-restraints excluded: chain K residue 91 VAL Chi-restraints excluded: chain K residue 120 VAL Chi-restraints excluded: chain K residue 199 CYS Chi-restraints excluded: chain K residue 202 LEU Chi-restraints excluded: chain K residue 285 THR Chi-restraints excluded: chain K residue 300 MET Chi-restraints excluded: chain K residue 301 CYS Chi-restraints excluded: chain K residue 403 MET Chi-restraints excluded: chain L residue 50 ASN Chi-restraints excluded: chain L residue 137 VAL Chi-restraints excluded: chain L residue 149 LEU Chi-restraints excluded: chain L residue 179 THR Chi-restraints excluded: chain L residue 250 VAL Chi-restraints excluded: chain L residue 323 VAL Chi-restraints excluded: chain L residue 375 VAL Chi-restraints excluded: chain L residue 379 SER Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 14 ASP Chi-restraints excluded: chain N residue 35 TYR Chi-restraints excluded: chain O residue 60 VAL Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 307 HIS Chi-restraints excluded: chain O residue 348 ASN Chi-restraints excluded: chain O residue 404 ASP Chi-restraints excluded: chain O residue 425 TYR Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 141 VAL Chi-restraints excluded: chain P residue 170 THR Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain P residue 172 TYR Chi-restraints excluded: chain P residue 191 THR Chi-restraints excluded: chain P residue 268 MET Chi-restraints excluded: chain P residue 284 GLU Chi-restraints excluded: chain Q residue 31 ASP Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 37 HIS Chi-restraints excluded: chain Q residue 55 THR Chi-restraints excluded: chain Q residue 135 VAL Chi-restraints excluded: chain Q residue 178 THR Chi-restraints excluded: chain Q residue 224 ASP Chi-restraints excluded: chain Q residue 239 CYS Chi-restraints excluded: chain R residue 313 MET Chi-restraints excluded: chain R residue 322 ASP Chi-restraints excluded: chain R residue 324 VAL Chi-restraints excluded: chain R residue 328 VAL Chi-restraints excluded: chain R residue 433 GLU Chi-restraints excluded: chain S residue 8 GLN Chi-restraints excluded: chain S residue 134 GLN Chi-restraints excluded: chain S residue 155 ILE Chi-restraints excluded: chain S residue 169 VAL Chi-restraints excluded: chain S residue 178 THR Chi-restraints excluded: chain S residue 198 GLU Chi-restraints excluded: chain S residue 263 LEU Chi-restraints excluded: chain S residue 374 ILE Chi-restraints excluded: chain T residue 149 LEU Chi-restraints excluded: chain T residue 170 THR Chi-restraints excluded: chain T residue 223 THR Chi-restraints excluded: chain T residue 238 LEU Chi-restraints excluded: chain T residue 309 HIS Chi-restraints excluded: chain T residue 398 MET Chi-restraints excluded: chain T residue 405 VAL Chi-restraints excluded: chain T residue 413 MET Chi-restraints excluded: chain W residue 66 MET Chi-restraints excluded: chain W residue 134 GLN Chi-restraints excluded: chain W residue 165 LEU Chi-restraints excluded: chain W residue 210 ILE Chi-restraints excluded: chain W residue 268 VAL Chi-restraints excluded: chain X residue 97 GLU Chi-restraints excluded: chain X residue 132 LEU Chi-restraints excluded: chain X residue 275 ILE Chi-restraints excluded: chain X residue 305 CYS Chi-restraints excluded: chain X residue 363 VAL Chi-restraints excluded: chain X residue 367 ASP Chi-restraints excluded: chain Y residue 5 VAL Chi-restraints excluded: chain Y residue 165 LEU Chi-restraints excluded: chain Y residue 166 THR Chi-restraints excluded: chain Y residue 169 VAL Chi-restraints excluded: chain Y residue 172 SER Chi-restraints excluded: chain Y residue 203 ASP Chi-restraints excluded: chain Y residue 354 CYS Chi-restraints excluded: chain Z residue 238 LEU Chi-restraints excluded: chain Z residue 250 VAL Chi-restraints excluded: chain Z residue 276 ILE Chi-restraints excluded: chain Z residue 349 THR Chi-restraints excluded: chain a residue 44 ILE Chi-restraints excluded: chain a residue 48 PHE Chi-restraints excluded: chain e residue 48 PHE Chi-restraints excluded: chain f residue 25 ASP Chi-restraints excluded: chain f residue 36 ILE Chi-restraints excluded: chain f residue 48 PHE Chi-restraints excluded: chain f residue 53 ASN Chi-restraints excluded: chain g residue 32 GLU Chi-restraints excluded: chain i residue 1 MET Chi-restraints excluded: chain i residue 42 LEU Chi-restraints excluded: chain i residue 149 THR Chi-restraints excluded: chain i residue 227 HIS Chi-restraints excluded: chain i residue 258 ILE Chi-restraints excluded: chain j residue 26 LEU Chi-restraints excluded: chain j residue 65 CYS Chi-restraints excluded: chain j residue 145 THR Chi-restraints excluded: chain j residue 194 LEU Chi-restraints excluded: chain j residue 275 ILE Chi-restraints excluded: chain j residue 345 ASP Chi-restraints excluded: chain k residue 143 THR Chi-restraints excluded: chain k residue 192 LEU Chi-restraints excluded: chain k residue 203 ASP Chi-restraints excluded: chain k residue 221 THR Chi-restraints excluded: chain k residue 314 SER Chi-restraints excluded: chain l residue 132 LEU Chi-restraints excluded: chain l residue 153 MET Chi-restraints excluded: chain l residue 174 VAL Chi-restraints excluded: chain l residue 241 LEU Chi-restraints excluded: chain l residue 245 LEU Chi-restraints excluded: chain l residue 252 ILE Chi-restraints excluded: chain m residue 33 GLU Chi-restraints excluded: chain m residue 177 TRP Chi-restraints excluded: chain o residue 24 VAL Chi-restraints excluded: chain p residue 60 VAL Chi-restraints excluded: chain p residue 87 LEU Chi-restraints excluded: chain q residue 34 TYR Chi-restraints excluded: chain r residue 12 ASN Chi-restraints excluded: chain s residue 579 ASP Chi-restraints excluded: chain t residue 6 SER Chi-restraints excluded: chain t residue 136 LEU Chi-restraints excluded: chain t residue 275 ILE Chi-restraints excluded: chain t residue 296 PHE Chi-restraints excluded: chain t residue 328 VAL Chi-restraints excluded: chain u residue 181 ASP Chi-restraints excluded: chain u residue 246 ASP Chi-restraints excluded: chain u residue 251 THR Chi-restraints excluded: chain u residue 276 ILE Chi-restraints excluded: chain u residue 377 PHE Chi-restraints excluded: chain v residue 90 LEU Chi-restraints excluded: chain v residue 145 ILE Chi-restraints excluded: chain v residue 222 TYR Chi-restraints excluded: chain w residue 120 ILE Chi-restraints excluded: chain w residue 156 VAL Chi-restraints excluded: chain w residue 196 PHE Chi-restraints excluded: chain w residue 210 GLU Chi-restraints excluded: chain x residue 198 VAL Chi-restraints excluded: chain x residue 286 LEU Chi-restraints excluded: chain x residue 391 PHE Chi-restraints excluded: chain x residue 421 GLN Chi-restraints excluded: chain y residue 113 ILE Chi-restraints excluded: chain y residue 247 ASN Chi-restraints excluded: chain y residue 352 SER Chi-restraints excluded: chain y residue 376 GLU Chi-restraints excluded: chain z residue 133 GLN Chi-restraints excluded: chain z residue 217 LEU Chi-restraints excluded: chain z residue 230 LEU Chi-restraints excluded: chain z residue 234 VAL Chi-restraints excluded: chain z residue 257 THR Chi-restraints excluded: chain z residue 303 VAL Chi-restraints excluded: chain z residue 357 TYR Chi-restraints excluded: chain z residue 391 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1672 random chunks: chunk 1559 optimal weight: 0.8980 chunk 182 optimal weight: 2.9990 chunk 921 optimal weight: 2.9990 chunk 1181 optimal weight: 1.9990 chunk 915 optimal weight: 0.4980 chunk 1361 optimal weight: 1.9990 chunk 903 optimal weight: 0.7980 chunk 1611 optimal weight: 0.5980 chunk 1008 optimal weight: 3.9990 chunk 982 optimal weight: 0.4980 chunk 744 optimal weight: 0.8980 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 4 319 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 423 GLN ** 8 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 337 ASN ** S 334 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 133 GLN ** T 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 256 GLN ** X 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 348 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 57 HIS ** f 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 57 HIS ** h 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 227 HIS j 18 ASN ** j 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 107 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 233 GLN ** j 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 57 HIS ** t 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 163 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 228 ASN ** z 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6949 moved from start: 0.1530 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 136157 Z= 0.204 Angle : 0.587 12.029 184406 Z= 0.297 Chirality : 0.042 0.465 20341 Planarity : 0.004 0.054 24010 Dihedral : 8.141 177.077 18800 Min Nonbonded Distance : 1.862 Molprobity Statistics. All-atom Clashscore : 12.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.78 % Favored : 95.22 % Rotamer: Outliers : 2.50 % Allowed : 16.52 % Favored : 80.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.31 % 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: -0.08 (0.07), residues: 16794 helix: 1.38 (0.06), residues: 8366 sheet: -0.56 (0.12), residues: 2049 loop : -1.88 (0.08), residues: 6379 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP k 397 HIS 0.013 0.001 HIS Q 105 PHE 0.028 0.001 PHE C 242 TYR 0.024 0.001 TYR m 70 ARG 0.016 0.000 ARG 0 318 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33588 Ramachandran restraints generated. 16794 Oldfield, 0 Emsley, 16794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33588 Ramachandran restraints generated. 16794 Oldfield, 0 Emsley, 16794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2020 residues out of total 14384 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 352 poor density : 1668 time to evaluate : 11.596 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: 6 66 MET cc_start: 0.7727 (ppp) cc_final: 0.7066 (ppp) REVERT: 6 175 VAL cc_start: 0.7271 (OUTLIER) cc_final: 0.6897 (m) REVERT: 6 301 CYS cc_start: 0.6546 (t) cc_final: 0.6281 (t) REVERT: 7 224 TYR cc_start: 0.7501 (m-10) cc_final: 0.7284 (m-10) REVERT: 7 397 LEU cc_start: 0.7576 (mt) cc_final: 0.7269 (mt) REVERT: 8 44 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8682 (tt) REVERT: 8 73 MET cc_start: 0.8403 (mmp) cc_final: 0.8051 (mmt) REVERT: 8 163 MET cc_start: 0.6029 (tpp) cc_final: 0.5747 (tpp) REVERT: 8 197 ASP cc_start: 0.6496 (t0) cc_final: 0.6136 (t0) REVERT: 9 155 GLU cc_start: 0.8226 (tt0) cc_final: 0.7584 (tm-30) REVERT: 9 172 TYR cc_start: 0.7844 (OUTLIER) cc_final: 0.7467 (t80) REVERT: 9 195 LEU cc_start: 0.9460 (OUTLIER) cc_final: 0.9113 (tp) REVERT: 9 203 MET cc_start: 0.8554 (mmp) cc_final: 0.8346 (mmp) REVERT: 9 429 GLU cc_start: 0.6545 (tm-30) cc_final: 0.6010 (tm-30) REVERT: B 73 VAL cc_start: 0.5130 (t) cc_final: 0.4725 (t) REVERT: B 132 GLU cc_start: 0.7206 (mm-30) cc_final: 0.6942 (mt-10) REVERT: C 177 ASP cc_start: 0.7556 (t70) cc_final: 0.7073 (t70) REVERT: C 350 LYS cc_start: 0.5388 (mmtt) cc_final: 0.5067 (mmtp) REVERT: C 404 ASP cc_start: 0.8192 (OUTLIER) cc_final: 0.7961 (p0) REVERT: D 172 TYR cc_start: 0.7760 (OUTLIER) cc_final: 0.7526 (m-80) REVERT: D 217 LEU cc_start: 0.8814 (OUTLIER) cc_final: 0.8529 (tt) REVERT: D 367 ASP cc_start: 0.6516 (t0) cc_final: 0.6280 (t0) REVERT: E 186 MET cc_start: 0.5555 (OUTLIER) cc_final: 0.5203 (mmp) REVERT: G 26 ASP cc_start: 0.7723 (t70) cc_final: 0.7397 (t0) REVERT: H 24 TYR cc_start: 0.7728 (m-10) cc_final: 0.7184 (m-10) REVERT: H 172 TYR cc_start: 0.7211 (OUTLIER) cc_final: 0.6902 (t80) REVERT: H 284 GLU cc_start: 0.6833 (tm-30) cc_final: 0.6405 (tm-30) REVERT: H 377 MET cc_start: 0.7693 (tmm) cc_final: 0.7281 (tmm) REVERT: H 378 ILE cc_start: 0.8165 (OUTLIER) cc_final: 0.7792 (mt) REVERT: H 390 ARG cc_start: 0.7798 (tmm160) cc_final: 0.7521 (tmm160) REVERT: H 391 LEU cc_start: 0.7627 (tp) cc_final: 0.7178 (tp) REVERT: H 424 ASP cc_start: 0.7834 (t0) cc_final: 0.7528 (t0) REVERT: I 37 HIS cc_start: 0.7828 (m-70) cc_final: 0.7591 (m90) REVERT: I 134 GLN cc_start: 0.8270 (OUTLIER) cc_final: 0.7670 (pp30) REVERT: I 197 ASP cc_start: 0.7113 (OUTLIER) cc_final: 0.6839 (m-30) REVERT: I 325 GLU cc_start: 0.6648 (tp30) cc_final: 0.6220 (tp30) REVERT: I 329 GLN cc_start: 0.7725 (OUTLIER) cc_final: 0.7352 (tp40) REVERT: I 422 TYR cc_start: 0.8850 (OUTLIER) cc_final: 0.6554 (m-80) REVERT: J 105 ARG cc_start: 0.8220 (ttm-80) cc_final: 0.7927 (ttm-80) REVERT: J 211 ASP cc_start: 0.8096 (t0) cc_final: 0.7714 (t0) REVERT: K 47 ILE cc_start: 0.8294 (tp) cc_final: 0.8062 (tt) REVERT: K 233 MET cc_start: 0.7660 (mtp) cc_final: 0.7441 (mtm) REVERT: K 300 MET cc_start: 0.8662 (OUTLIER) cc_final: 0.8138 (mpp) REVERT: K 406 MET cc_start: 0.6957 (mpp) cc_final: 0.6543 (mmm) REVERT: K 422 TYR cc_start: 0.8069 (OUTLIER) cc_final: 0.6456 (t80) REVERT: L 24 TYR cc_start: 0.7863 (m-10) cc_final: 0.7435 (m-10) REVERT: L 167 LEU cc_start: 0.8769 (OUTLIER) cc_final: 0.8452 (mm) REVERT: L 254 GLU cc_start: 0.6947 (mm-30) cc_final: 0.6606 (mp0) REVERT: O 169 VAL cc_start: 0.8594 (m) cc_final: 0.8326 (p) REVERT: O 307 HIS cc_start: 0.7148 (OUTLIER) cc_final: 0.6340 (m170) REVERT: P 123 ARG cc_start: 0.7216 (ttt180) cc_final: 0.6945 (ttm170) REVERT: P 132 LEU cc_start: 0.8979 (tp) cc_final: 0.8771 (tp) REVERT: P 198 THR cc_start: 0.8514 (m) cc_final: 0.8299 (t) REVERT: P 259 LEU cc_start: 0.8553 (tp) cc_final: 0.8316 (tp) REVERT: P 353 CYS cc_start: 0.6974 (m) cc_final: 0.6641 (p) REVERT: P 377 MET cc_start: 0.7828 (tmm) cc_final: 0.7241 (tmm) REVERT: Q 55 THR cc_start: 0.7836 (OUTLIER) cc_final: 0.7563 (p) REVERT: Q 66 MET cc_start: 0.6772 (ptp) cc_final: 0.6338 (ptt) REVERT: Q 131 GLN cc_start: 0.5943 (tp-100) cc_final: 0.5185 (tp-100) REVERT: Q 197 ASP cc_start: 0.8087 (t0) cc_final: 0.7685 (t0) REVERT: Q 200 MET cc_start: 0.7756 (mmp) cc_final: 0.7482 (mmm) REVERT: Q 328 GLU cc_start: 0.7287 (pt0) cc_final: 0.6909 (pt0) REVERT: R 172 TYR cc_start: 0.7893 (OUTLIER) cc_final: 0.7387 (m-10) REVERT: R 183 GLU cc_start: 0.6750 (pm20) cc_final: 0.6189 (pm20) REVERT: R 433 GLU cc_start: 0.8161 (OUTLIER) cc_final: 0.7669 (mp0) REVERT: S 48 ASN cc_start: 0.8139 (p0) cc_final: 0.7901 (p0) REVERT: S 134 GLN cc_start: 0.8238 (OUTLIER) cc_final: 0.7222 (pp30) REVERT: S 168 SER cc_start: 0.8752 (m) cc_final: 0.8314 (p) REVERT: S 325 GLU cc_start: 0.6256 (mm-30) cc_final: 0.5969 (mm-30) REVERT: S 330 MET cc_start: 0.7882 (mmm) cc_final: 0.7642 (mtp) REVERT: T 18 ASN cc_start: 0.6473 (m-40) cc_final: 0.6227 (m-40) REVERT: T 431 ASP cc_start: 0.7950 (m-30) cc_final: 0.7570 (m-30) REVERT: W 164 MET cc_start: 0.7341 (tmm) cc_final: 0.6928 (tmm) REVERT: W 210 ILE cc_start: 0.8754 (OUTLIER) cc_final: 0.8248 (mp) REVERT: X 69 ASP cc_start: 0.7565 (t0) cc_final: 0.7343 (t0) REVERT: X 203 MET cc_start: 0.7347 (mmp) cc_final: 0.7114 (mmm) REVERT: X 218 ASP cc_start: 0.7198 (t70) cc_final: 0.6884 (t70) REVERT: X 377 MET cc_start: 0.8101 (tmm) cc_final: 0.7854 (tmm) REVERT: Y 112 LEU cc_start: 0.8569 (tp) cc_final: 0.8236 (tt) REVERT: d 28 THR cc_start: 0.7925 (p) cc_final: 0.7661 (p) REVERT: d 55 THR cc_start: 0.5197 (OUTLIER) cc_final: 0.4742 (p) REVERT: e 48 PHE cc_start: 0.7500 (OUTLIER) cc_final: 0.6783 (t80) REVERT: g 32 GLU cc_start: 0.5850 (OUTLIER) cc_final: 0.5627 (pm20) REVERT: i 149 THR cc_start: 0.7013 (OUTLIER) cc_final: 0.6662 (m) REVERT: k 108 GLU cc_start: 0.7904 (mp0) cc_final: 0.7500 (mp0) REVERT: k 236 ILE cc_start: 0.8464 (mm) cc_final: 0.8126 (mm) REVERT: l 53 GLU cc_start: 0.6209 (tm-30) cc_final: 0.5674 (tm-30) REVERT: l 139 ASP cc_start: 0.7942 (t70) cc_final: 0.7710 (t0) REVERT: m 33 GLU cc_start: 0.6548 (OUTLIER) cc_final: 0.6315 (pp20) REVERT: m 177 TRP cc_start: 0.5992 (OUTLIER) cc_final: 0.4272 (t-100) REVERT: p 88 PHE cc_start: 0.3410 (p90) cc_final: 0.3152 (p90) REVERT: s 605 ASP cc_start: 0.8134 (t0) cc_final: 0.7919 (t0) REVERT: t 26 LEU cc_start: 0.8691 (tp) cc_final: 0.8448 (mp) REVERT: t 136 LEU cc_start: 0.7337 (OUTLIER) cc_final: 0.6704 (pp) REVERT: t 167 LEU cc_start: 0.8911 (mm) cc_final: 0.8706 (mt) REVERT: t 296 PHE cc_start: 0.8288 (OUTLIER) cc_final: 0.8069 (t80) REVERT: t 318 MET cc_start: 0.7186 (mpp) cc_final: 0.6847 (mpp) REVERT: y 406 MET cc_start: 0.6490 (tmm) cc_final: 0.6146 (tpp) REVERT: z 22 GLU cc_start: 0.8047 (pp20) cc_final: 0.7785 (pp20) REVERT: z 133 GLN cc_start: 0.7517 (OUTLIER) cc_final: 0.6950 (mt0) REVERT: z 203 MET cc_start: 0.7997 (mmt) cc_final: 0.7629 (mmm) outliers start: 352 outliers final: 255 residues processed: 1895 average time/residue: 1.1060 time to fit residues: 3738.5978 Evaluate side-chains 1888 residues out of total 14384 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 287 poor density : 1601 time to evaluate : 11.499 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 389 THR Chi-restraints excluded: chain 0 residue 405 LEU Chi-restraints excluded: chain 1 residue 370 ASP Chi-restraints excluded: chain 1 residue 404 LEU Chi-restraints excluded: chain 1 residue 663 ASP Chi-restraints excluded: chain 1 residue 681 TYR Chi-restraints excluded: chain 2 residue 280 HIS Chi-restraints excluded: chain 2 residue 331 LEU Chi-restraints excluded: chain 4 residue 354 ASP Chi-restraints excluded: chain 4 residue 377 LEU Chi-restraints excluded: chain 4 residue 401 ILE Chi-restraints excluded: chain 4 residue 433 LEU Chi-restraints excluded: chain 4 residue 442 THR Chi-restraints excluded: chain 6 residue 103 LYS Chi-restraints excluded: chain 6 residue 114 ASP Chi-restraints excluded: chain 6 residue 175 VAL Chi-restraints excluded: chain 6 residue 178 THR Chi-restraints excluded: chain 6 residue 209 ASP Chi-restraints excluded: chain 6 residue 213 ARG Chi-restraints excluded: chain 6 residue 267 MET Chi-restraints excluded: chain 6 residue 284 LEU Chi-restraints excluded: chain 6 residue 354 CYS Chi-restraints excluded: chain 7 residue 92 LEU Chi-restraints excluded: chain 7 residue 159 VAL Chi-restraints excluded: chain 7 residue 275 ILE Chi-restraints excluded: chain 7 residue 301 MET Chi-restraints excluded: chain 7 residue 322 ASP Chi-restraints excluded: chain 7 residue 367 ASP Chi-restraints excluded: chain 7 residue 398 MET Chi-restraints excluded: chain 7 residue 435 VAL Chi-restraints excluded: chain 8 residue 44 LEU Chi-restraints excluded: chain 8 residue 113 ILE Chi-restraints excluded: chain 8 residue 166 THR Chi-restraints excluded: chain 8 residue 218 THR Chi-restraints excluded: chain 8 residue 419 VAL Chi-restraints excluded: chain 9 residue 68 LEU Chi-restraints excluded: chain 9 residue 69 ASP Chi-restraints excluded: chain 9 residue 136 LEU Chi-restraints excluded: chain 9 residue 172 TYR Chi-restraints excluded: chain 9 residue 195 LEU Chi-restraints excluded: chain 9 residue 226 ASN Chi-restraints excluded: chain 9 residue 341 ILE Chi-restraints excluded: chain 9 residue 367 ASP Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 93 GLU Chi-restraints excluded: chain A residue 209 THR Chi-restraints excluded: chain A residue 645 CYS Chi-restraints excluded: chain B residue 51 GLN Chi-restraints excluded: chain B residue 208 LEU Chi-restraints excluded: chain B residue 691 LEU Chi-restraints excluded: chain B residue 696 LEU Chi-restraints excluded: chain B residue 711 LEU Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 175 VAL Chi-restraints excluded: chain C residue 295 ASP Chi-restraints excluded: chain C residue 316 LEU Chi-restraints excluded: chain C residue 404 ASP Chi-restraints excluded: chain D residue 4 VAL Chi-restraints excluded: chain D residue 7 ILE Chi-restraints excluded: chain D residue 56 THR Chi-restraints excluded: chain D residue 137 VAL Chi-restraints excluded: chain D residue 172 TYR Chi-restraints excluded: chain D residue 186 ASN Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 217 LEU Chi-restraints excluded: chain D residue 255 PHE Chi-restraints excluded: chain D residue 375 VAL Chi-restraints excluded: chain E residue 122 ASP Chi-restraints excluded: chain E residue 134 VAL Chi-restraints excluded: chain E residue 138 THR Chi-restraints excluded: chain E residue 154 PHE Chi-restraints excluded: chain E residue 186 MET Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 178 LEU Chi-restraints excluded: chain G residue 44 LEU Chi-restraints excluded: chain G residue 92 PHE Chi-restraints excluded: chain G residue 199 CYS Chi-restraints excluded: chain G residue 300 MET Chi-restraints excluded: chain H residue 4 VAL Chi-restraints excluded: chain H residue 25 CYS Chi-restraints excluded: chain H residue 39 ASP Chi-restraints excluded: chain H residue 170 THR Chi-restraints excluded: chain H residue 172 TYR Chi-restraints excluded: chain H residue 182 VAL Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain H residue 268 MET Chi-restraints excluded: chain H residue 375 VAL Chi-restraints excluded: chain H residue 378 ILE Chi-restraints excluded: chain H residue 413 MET Chi-restraints excluded: chain H residue 431 ASP Chi-restraints excluded: chain I residue 127 CYS Chi-restraints excluded: chain I residue 134 GLN Chi-restraints excluded: chain I residue 197 ASP Chi-restraints excluded: chain I residue 236 ILE Chi-restraints excluded: chain I residue 329 GLN Chi-restraints excluded: chain I residue 422 TYR Chi-restraints excluded: chain J residue 62 VAL Chi-restraints excluded: chain J residue 74 VAL Chi-restraints excluded: chain J residue 137 VAL Chi-restraints excluded: chain J residue 198 THR Chi-restraints excluded: chain J residue 268 MET Chi-restraints excluded: chain J residue 357 TYR Chi-restraints excluded: chain J residue 361 THR Chi-restraints excluded: chain J residue 413 MET Chi-restraints excluded: chain J residue 431 ASP Chi-restraints excluded: chain K residue 24 VAL Chi-restraints excluded: chain K residue 91 VAL Chi-restraints excluded: chain K residue 120 VAL Chi-restraints excluded: chain K residue 199 CYS Chi-restraints excluded: chain K residue 202 LEU Chi-restraints excluded: chain K residue 285 THR Chi-restraints excluded: chain K residue 300 MET Chi-restraints excluded: chain K residue 301 CYS Chi-restraints excluded: chain K residue 403 MET Chi-restraints excluded: chain K residue 422 TYR Chi-restraints excluded: chain L residue 50 ASN Chi-restraints excluded: chain L residue 110 ILE Chi-restraints excluded: chain L residue 137 VAL Chi-restraints excluded: chain L residue 149 LEU Chi-restraints excluded: chain L residue 167 LEU Chi-restraints excluded: chain L residue 179 THR Chi-restraints excluded: chain L residue 216 SER Chi-restraints excluded: chain L residue 250 VAL Chi-restraints excluded: chain L residue 323 VAL Chi-restraints excluded: chain L residue 375 VAL Chi-restraints excluded: chain L residue 379 SER Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 14 ASP Chi-restraints excluded: chain O residue 60 VAL Chi-restraints excluded: chain O residue 66 MET Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 307 HIS Chi-restraints excluded: chain O residue 323 THR Chi-restraints excluded: chain O residue 348 ASN Chi-restraints excluded: chain O residue 404 ASP Chi-restraints excluded: chain O residue 425 TYR Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 141 VAL Chi-restraints excluded: chain P residue 170 THR Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain P residue 172 TYR Chi-restraints excluded: chain P residue 191 THR Chi-restraints excluded: chain P residue 268 MET Chi-restraints excluded: chain P residue 284 GLU Chi-restraints excluded: chain Q residue 31 ASP Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 37 HIS Chi-restraints excluded: chain Q residue 55 THR Chi-restraints excluded: chain Q residue 135 VAL Chi-restraints excluded: chain Q residue 163 MET Chi-restraints excluded: chain Q residue 178 THR Chi-restraints excluded: chain Q residue 224 ASP Chi-restraints excluded: chain Q residue 239 CYS Chi-restraints excluded: chain Q residue 348 ASN Chi-restraints excluded: chain R residue 172 TYR Chi-restraints excluded: chain R residue 313 MET Chi-restraints excluded: chain R residue 322 ASP Chi-restraints excluded: chain R residue 324 VAL Chi-restraints excluded: chain R residue 328 VAL Chi-restraints excluded: chain R residue 433 GLU Chi-restraints excluded: chain S residue 91 VAL Chi-restraints excluded: chain S residue 113 ILE Chi-restraints excluded: chain S residue 134 GLN Chi-restraints excluded: chain S residue 155 ILE Chi-restraints excluded: chain S residue 169 VAL Chi-restraints excluded: chain S residue 178 THR Chi-restraints excluded: chain S residue 198 GLU Chi-restraints excluded: chain S residue 374 ILE Chi-restraints excluded: chain S residue 421 GLU Chi-restraints excluded: chain T residue 149 LEU Chi-restraints excluded: chain T residue 170 THR Chi-restraints excluded: chain T residue 223 THR Chi-restraints excluded: chain T residue 309 HIS Chi-restraints excluded: chain T residue 398 MET Chi-restraints excluded: chain T residue 405 VAL Chi-restraints excluded: chain T residue 413 MET Chi-restraints excluded: chain V residue 26 THR Chi-restraints excluded: chain V residue 38 ILE Chi-restraints excluded: chain W residue 66 MET Chi-restraints excluded: chain W residue 134 GLN Chi-restraints excluded: chain W residue 165 LEU Chi-restraints excluded: chain W residue 210 ILE Chi-restraints excluded: chain W residue 211 CYS Chi-restraints excluded: chain W residue 268 VAL Chi-restraints excluded: chain X residue 97 GLU Chi-restraints excluded: chain X residue 132 LEU Chi-restraints excluded: chain X residue 275 ILE Chi-restraints excluded: chain X residue 305 CYS Chi-restraints excluded: chain X residue 363 VAL Chi-restraints excluded: chain X residue 367 ASP Chi-restraints excluded: chain X residue 398 MET Chi-restraints excluded: chain Y residue 5 VAL Chi-restraints excluded: chain Y residue 165 LEU Chi-restraints excluded: chain Y residue 166 THR Chi-restraints excluded: chain Y residue 169 VAL Chi-restraints excluded: chain Y residue 172 SER Chi-restraints excluded: chain Y residue 203 ASP Chi-restraints excluded: chain Y residue 354 CYS Chi-restraints excluded: chain Z residue 238 LEU Chi-restraints excluded: chain Z residue 250 VAL Chi-restraints excluded: chain Z residue 276 ILE Chi-restraints excluded: chain Z residue 349 THR Chi-restraints excluded: chain a residue 44 ILE Chi-restraints excluded: chain a residue 48 PHE Chi-restraints excluded: chain b residue 36 ILE Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain d residue 55 THR Chi-restraints excluded: chain e residue 48 PHE Chi-restraints excluded: chain f residue 25 ASP Chi-restraints excluded: chain f residue 36 ILE Chi-restraints excluded: chain f residue 48 PHE Chi-restraints excluded: chain f residue 53 ASN Chi-restraints excluded: chain g residue 32 GLU Chi-restraints excluded: chain i residue 1 MET Chi-restraints excluded: chain i residue 42 LEU Chi-restraints excluded: chain i residue 149 THR Chi-restraints excluded: chain i residue 165 LEU Chi-restraints excluded: chain i residue 227 HIS Chi-restraints excluded: chain i residue 258 ILE Chi-restraints excluded: chain j residue 65 CYS Chi-restraints excluded: chain j residue 145 THR Chi-restraints excluded: chain j residue 194 LEU Chi-restraints excluded: chain j residue 275 ILE Chi-restraints excluded: chain j residue 345 ASP Chi-restraints excluded: chain k residue 143 THR Chi-restraints excluded: chain k residue 179 VAL Chi-restraints excluded: chain k residue 192 LEU Chi-restraints excluded: chain k residue 203 ASP Chi-restraints excluded: chain k residue 221 THR Chi-restraints excluded: chain k residue 314 SER Chi-restraints excluded: chain l residue 132 LEU Chi-restraints excluded: chain l residue 153 MET Chi-restraints excluded: chain l residue 174 VAL Chi-restraints excluded: chain l residue 196 LEU Chi-restraints excluded: chain l residue 241 LEU Chi-restraints excluded: chain l residue 245 LEU Chi-restraints excluded: chain l residue 252 ILE Chi-restraints excluded: chain m residue 33 GLU Chi-restraints excluded: chain m residue 88 TYR Chi-restraints excluded: chain m residue 166 MET Chi-restraints excluded: chain m residue 177 TRP Chi-restraints excluded: chain o residue 24 VAL Chi-restraints excluded: chain p residue 36 ILE Chi-restraints excluded: chain p residue 60 VAL Chi-restraints excluded: chain p residue 87 LEU Chi-restraints excluded: chain q residue 34 TYR Chi-restraints excluded: chain r residue 12 ASN Chi-restraints excluded: chain r residue 34 TYR Chi-restraints excluded: chain s residue 579 ASP Chi-restraints excluded: chain t residue 6 SER Chi-restraints excluded: chain t residue 136 LEU Chi-restraints excluded: chain t residue 172 TYR Chi-restraints excluded: chain t residue 275 ILE Chi-restraints excluded: chain t residue 296 PHE Chi-restraints excluded: chain t residue 328 VAL Chi-restraints excluded: chain u residue 107 LEU Chi-restraints excluded: chain u residue 181 ASP Chi-restraints excluded: chain u residue 246 ASP Chi-restraints excluded: chain u residue 251 THR Chi-restraints excluded: chain u residue 276 ILE Chi-restraints excluded: chain u residue 377 PHE Chi-restraints excluded: chain v residue 90 LEU Chi-restraints excluded: chain v residue 145 ILE Chi-restraints excluded: chain v residue 222 TYR Chi-restraints excluded: chain w residue 120 ILE Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 156 VAL Chi-restraints excluded: chain w residue 196 PHE Chi-restraints excluded: chain w residue 210 GLU Chi-restraints excluded: chain x residue 198 VAL Chi-restraints excluded: chain x residue 286 LEU Chi-restraints excluded: chain x residue 391 PHE Chi-restraints excluded: chain y residue 113 ILE Chi-restraints excluded: chain y residue 247 ASN Chi-restraints excluded: chain y residue 352 SER Chi-restraints excluded: chain y residue 376 GLU Chi-restraints excluded: chain z residue 133 GLN Chi-restraints excluded: chain z residue 217 LEU Chi-restraints excluded: chain z residue 230 LEU Chi-restraints excluded: chain z residue 234 VAL Chi-restraints excluded: chain z residue 250 VAL Chi-restraints excluded: chain z residue 257 THR Chi-restraints excluded: chain z residue 303 VAL Chi-restraints excluded: chain z residue 357 TYR Chi-restraints excluded: chain z residue 391 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1672 random chunks: chunk 996 optimal weight: 2.9990 chunk 643 optimal weight: 2.9990 chunk 962 optimal weight: 0.0970 chunk 485 optimal weight: 0.9980 chunk 316 optimal weight: 1.9990 chunk 312 optimal weight: 0.8980 chunk 1024 optimal weight: 0.7980 chunk 1097 optimal weight: 0.6980 chunk 796 optimal weight: 0.0070 chunk 150 optimal weight: 1.9990 chunk 1266 optimal weight: 0.2980 overall best weight: 0.3796 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 4 319 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 97 GLN ** C 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 337 ASN ** S 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 334 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 329 ASN ** Y 348 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 57 HIS ** f 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 70 HIS ** i 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 15 GLN i 227 HIS j 18 ASN ** j 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 107 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 233 GLN ** j 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 57 HIS ** t 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 163 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 421 GLN ** z 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6918 moved from start: 0.1689 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 136157 Z= 0.167 Angle : 0.580 11.475 184406 Z= 0.291 Chirality : 0.042 0.432 20341 Planarity : 0.003 0.052 24010 Dihedral : 8.030 177.246 18800 Min Nonbonded Distance : 1.924 Molprobity Statistics. All-atom Clashscore : 12.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.16 % Favored : 95.84 % Rotamer: Outliers : 2.33 % Allowed : 17.18 % Favored : 80.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.31 % 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: 0.03 (0.07), residues: 16794 helix: 1.47 (0.06), residues: 8368 sheet: -0.44 (0.12), residues: 2032 loop : -1.84 (0.08), residues: 6394 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.001 TRP k 397 HIS 0.016 0.001 HIS i 227 PHE 0.038 0.001 PHE F 193 TYR 0.022 0.001 TYR m 70 ARG 0.014 0.000 ARG 0 318 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33588 Ramachandran restraints generated. 16794 Oldfield, 0 Emsley, 16794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33588 Ramachandran restraints generated. 16794 Oldfield, 0 Emsley, 16794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2026 residues out of total 14384 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 328 poor density : 1698 time to evaluate : 11.707 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 6 66 MET cc_start: 0.7684 (ppp) cc_final: 0.7064 (ppp) REVERT: 6 175 VAL cc_start: 0.7235 (OUTLIER) cc_final: 0.6900 (m) REVERT: 6 200 MET cc_start: 0.8226 (mmm) cc_final: 0.7958 (mmm) REVERT: 6 348 ASN cc_start: 0.7306 (OUTLIER) cc_final: 0.7094 (m-40) REVERT: 7 2 ARG cc_start: 0.7852 (pmt170) cc_final: 0.7013 (ptt-90) REVERT: 7 224 TYR cc_start: 0.7480 (m-10) cc_final: 0.7217 (m-10) REVERT: 7 397 LEU cc_start: 0.7537 (mt) cc_final: 0.7231 (mt) REVERT: 8 44 LEU cc_start: 0.8985 (OUTLIER) cc_final: 0.8690 (tt) REVERT: 8 73 MET cc_start: 0.8393 (mmp) cc_final: 0.8042 (mmt) REVERT: 8 163 MET cc_start: 0.6083 (tpp) cc_final: 0.5800 (tpp) REVERT: 8 197 ASP cc_start: 0.6473 (t0) cc_final: 0.6172 (t0) REVERT: 9 155 GLU cc_start: 0.8214 (tt0) cc_final: 0.7567 (tm-30) REVERT: 9 172 TYR cc_start: 0.7812 (OUTLIER) cc_final: 0.7445 (t80) REVERT: 9 203 MET cc_start: 0.8581 (mmp) cc_final: 0.8333 (mmp) REVERT: 9 254 GLU cc_start: 0.6739 (mm-30) cc_final: 0.6127 (mm-30) REVERT: 9 429 GLU cc_start: 0.6612 (tm-30) cc_final: 0.6057 (tm-30) REVERT: B 73 VAL cc_start: 0.5116 (t) cc_final: 0.4703 (t) REVERT: B 132 GLU cc_start: 0.7019 (mm-30) cc_final: 0.6795 (mt-10) REVERT: C 177 ASP cc_start: 0.7532 (t70) cc_final: 0.6979 (t0) REVERT: C 404 ASP cc_start: 0.8314 (OUTLIER) cc_final: 0.8024 (p0) REVERT: D 172 TYR cc_start: 0.7723 (OUTLIER) cc_final: 0.7489 (m-80) REVERT: D 217 LEU cc_start: 0.8796 (OUTLIER) cc_final: 0.8513 (tt) REVERT: D 367 ASP cc_start: 0.6452 (t0) cc_final: 0.6208 (t0) REVERT: G 26 ASP cc_start: 0.7844 (t70) cc_final: 0.7534 (t0) REVERT: H 24 TYR cc_start: 0.7698 (m-10) cc_final: 0.7219 (m-10) REVERT: H 172 TYR cc_start: 0.7186 (OUTLIER) cc_final: 0.6873 (t80) REVERT: H 284 GLU cc_start: 0.6831 (tm-30) cc_final: 0.6425 (tm-30) REVERT: H 377 MET cc_start: 0.7715 (tmm) cc_final: 0.7300 (tmm) REVERT: H 378 ILE cc_start: 0.8139 (OUTLIER) cc_final: 0.7737 (mt) REVERT: H 390 ARG cc_start: 0.7767 (tmm160) cc_final: 0.7493 (tmm160) REVERT: H 391 LEU cc_start: 0.7621 (tp) cc_final: 0.7218 (tp) REVERT: H 424 ASP cc_start: 0.7799 (t0) cc_final: 0.7491 (t0) REVERT: I 37 HIS cc_start: 0.7827 (m-70) cc_final: 0.7582 (m90) REVERT: I 59 TYR cc_start: 0.7709 (m-80) cc_final: 0.7360 (m-80) REVERT: I 134 GLN cc_start: 0.8255 (OUTLIER) cc_final: 0.7686 (pp30) REVERT: I 164 MET cc_start: 0.7242 (ptp) cc_final: 0.6688 (ptp) REVERT: I 325 GLU cc_start: 0.6569 (tp30) cc_final: 0.6168 (tp30) REVERT: I 329 GLN cc_start: 0.7728 (OUTLIER) cc_final: 0.7321 (tp40) REVERT: I 422 TYR cc_start: 0.8812 (OUTLIER) cc_final: 0.6517 (m-80) REVERT: J 155 GLU cc_start: 0.7454 (OUTLIER) cc_final: 0.7214 (pm20) REVERT: J 211 ASP cc_start: 0.8079 (t0) cc_final: 0.7693 (t0) REVERT: K 47 ILE cc_start: 0.8304 (tp) cc_final: 0.8068 (tt) REVERT: K 233 MET cc_start: 0.7619 (mtp) cc_final: 0.7385 (mtm) REVERT: K 337 ASN cc_start: 0.7395 (m110) cc_final: 0.7147 (m-40) REVERT: K 406 MET cc_start: 0.6844 (mpp) cc_final: 0.6510 (mmm) REVERT: K 422 TYR cc_start: 0.8014 (OUTLIER) cc_final: 0.6418 (t80) REVERT: L 24 TYR cc_start: 0.7859 (m-10) cc_final: 0.7440 (m-10) REVERT: L 167 LEU cc_start: 0.8766 (OUTLIER) cc_final: 0.8482 (mm) REVERT: O 169 VAL cc_start: 0.8590 (m) cc_final: 0.8334 (p) REVERT: O 198 GLU cc_start: 0.6756 (pm20) cc_final: 0.6516 (pm20) REVERT: O 307 HIS cc_start: 0.7169 (OUTLIER) cc_final: 0.6350 (m170) REVERT: P 123 ARG cc_start: 0.7205 (ttt180) cc_final: 0.6934 (ttm170) REVERT: P 132 LEU cc_start: 0.8958 (tp) cc_final: 0.8758 (tp) REVERT: P 198 THR cc_start: 0.8453 (m) cc_final: 0.8235 (t) REVERT: P 233 GLN cc_start: 0.7992 (mm110) cc_final: 0.7766 (mm-40) REVERT: P 259 LEU cc_start: 0.8499 (tp) cc_final: 0.8291 (tp) REVERT: P 353 CYS cc_start: 0.7000 (m) cc_final: 0.6726 (p) REVERT: P 377 MET cc_start: 0.7724 (tmm) cc_final: 0.7176 (tmm) REVERT: Q 55 THR cc_start: 0.7821 (OUTLIER) cc_final: 0.7554 (p) REVERT: Q 66 MET cc_start: 0.6744 (ptp) cc_final: 0.6332 (ptt) REVERT: Q 131 GLN cc_start: 0.5932 (tp-100) cc_final: 0.5207 (tp-100) REVERT: Q 197 ASP cc_start: 0.8066 (t0) cc_final: 0.7679 (t0) REVERT: Q 200 MET cc_start: 0.7810 (mmp) cc_final: 0.7607 (mmm) REVERT: Q 328 GLU cc_start: 0.7361 (pt0) cc_final: 0.7006 (pt0) REVERT: Q 385 PHE cc_start: 0.8718 (t80) cc_final: 0.8450 (t80) REVERT: R 172 TYR cc_start: 0.7882 (OUTLIER) cc_final: 0.7413 (m-10) REVERT: R 183 GLU cc_start: 0.6712 (pm20) cc_final: 0.6164 (pm20) REVERT: R 357 TYR cc_start: 0.7885 (m-80) cc_final: 0.7313 (m-80) REVERT: R 433 GLU cc_start: 0.8173 (OUTLIER) cc_final: 0.7663 (mp0) REVERT: S 31 ASP cc_start: 0.7620 (p0) cc_final: 0.7105 (p0) REVERT: S 48 ASN cc_start: 0.8138 (p0) cc_final: 0.7908 (p0) REVERT: S 168 SER cc_start: 0.8705 (m) cc_final: 0.8285 (p) REVERT: S 325 GLU cc_start: 0.6211 (mm-30) cc_final: 0.5986 (mm-30) REVERT: S 330 MET cc_start: 0.7772 (mmm) cc_final: 0.7541 (mtp) REVERT: T 18 ASN cc_start: 0.6466 (m-40) cc_final: 0.6220 (m-40) REVERT: T 431 ASP cc_start: 0.7927 (m-30) cc_final: 0.7544 (m-30) REVERT: W 164 MET cc_start: 0.7335 (tmm) cc_final: 0.6924 (tmm) REVERT: W 210 ILE cc_start: 0.8748 (OUTLIER) cc_final: 0.8241 (mp) REVERT: X 69 ASP cc_start: 0.7668 (t0) cc_final: 0.7436 (t0) REVERT: X 203 MET cc_start: 0.7329 (mmp) cc_final: 0.7109 (mmm) REVERT: X 218 ASP cc_start: 0.7165 (t70) cc_final: 0.6847 (t70) REVERT: X 268 MET cc_start: 0.7889 (OUTLIER) cc_final: 0.7480 (mmm) REVERT: X 377 MET cc_start: 0.8098 (tmm) cc_final: 0.7884 (tmm) REVERT: Y 21 TRP cc_start: 0.7981 (m100) cc_final: 0.7749 (m100) REVERT: Y 112 LEU cc_start: 0.8493 (tp) cc_final: 0.8212 (tt) REVERT: d 28 THR cc_start: 0.7842 (p) cc_final: 0.7584 (p) REVERT: d 55 THR cc_start: 0.5088 (OUTLIER) cc_final: 0.4621 (p) REVERT: e 48 PHE cc_start: 0.7480 (OUTLIER) cc_final: 0.6725 (t80) REVERT: i 149 THR cc_start: 0.6789 (OUTLIER) cc_final: 0.6401 (m) REVERT: i 200 MET cc_start: 0.8084 (OUTLIER) cc_final: 0.7835 (mtp) REVERT: k 108 GLU cc_start: 0.7783 (mp0) cc_final: 0.7411 (mp0) REVERT: k 212 PHE cc_start: 0.7187 (m-80) cc_final: 0.6971 (m-10) REVERT: k 236 ILE cc_start: 0.8443 (mm) cc_final: 0.8098 (mm) REVERT: l 53 GLU cc_start: 0.6544 (tm-30) cc_final: 0.5707 (tm-30) REVERT: l 139 ASP cc_start: 0.7896 (t70) cc_final: 0.7683 (t0) REVERT: m 177 TRP cc_start: 0.5967 (OUTLIER) cc_final: 0.4128 (t-100) REVERT: p 88 PHE cc_start: 0.3394 (p90) cc_final: 0.2967 (p90) REVERT: s 605 ASP cc_start: 0.8121 (t0) cc_final: 0.7894 (t0) REVERT: t 26 LEU cc_start: 0.8611 (tp) cc_final: 0.8402 (mp) REVERT: t 136 LEU cc_start: 0.7311 (OUTLIER) cc_final: 0.6667 (pp) REVERT: t 318 MET cc_start: 0.7189 (mpp) cc_final: 0.6836 (mpp) REVERT: y 406 MET cc_start: 0.6619 (tmm) cc_final: 0.6298 (tpp) REVERT: z 22 GLU cc_start: 0.8131 (pp20) cc_final: 0.7898 (pp20) REVERT: z 133 GLN cc_start: 0.7504 (OUTLIER) cc_final: 0.6929 (mt0) REVERT: z 203 MET cc_start: 0.7955 (mmt) cc_final: 0.7592 (mmm) outliers start: 328 outliers final: 241 residues processed: 1911 average time/residue: 1.1074 time to fit residues: 3800.6845 Evaluate side-chains 1889 residues out of total 14384 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 269 poor density : 1620 time to evaluate : 11.531 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 389 THR Chi-restraints excluded: chain 0 residue 405 LEU Chi-restraints excluded: chain 1 residue 370 ASP Chi-restraints excluded: chain 1 residue 404 LEU Chi-restraints excluded: chain 1 residue 663 ASP Chi-restraints excluded: chain 1 residue 681 TYR Chi-restraints excluded: chain 2 residue 280 HIS Chi-restraints excluded: chain 2 residue 331 LEU Chi-restraints excluded: chain 2 residue 373 TRP Chi-restraints excluded: chain 4 residue 377 LEU Chi-restraints excluded: chain 4 residue 401 ILE Chi-restraints excluded: chain 4 residue 433 LEU Chi-restraints excluded: chain 4 residue 442 THR Chi-restraints excluded: chain 6 residue 103 LYS Chi-restraints excluded: chain 6 residue 114 ASP Chi-restraints excluded: chain 6 residue 175 VAL Chi-restraints excluded: chain 6 residue 178 THR Chi-restraints excluded: chain 6 residue 213 ARG Chi-restraints excluded: chain 6 residue 267 MET Chi-restraints excluded: chain 6 residue 284 LEU Chi-restraints excluded: chain 6 residue 348 ASN Chi-restraints excluded: chain 6 residue 354 CYS Chi-restraints excluded: chain 7 residue 92 LEU Chi-restraints excluded: chain 7 residue 159 VAL Chi-restraints excluded: chain 7 residue 239 THR Chi-restraints excluded: chain 7 residue 275 ILE Chi-restraints excluded: chain 7 residue 301 MET Chi-restraints excluded: chain 7 residue 322 ASP Chi-restraints excluded: chain 7 residue 367 ASP Chi-restraints excluded: chain 7 residue 398 MET Chi-restraints excluded: chain 7 residue 435 VAL Chi-restraints excluded: chain 8 residue 44 LEU Chi-restraints excluded: chain 8 residue 113 ILE Chi-restraints excluded: chain 8 residue 166 THR Chi-restraints excluded: chain 8 residue 419 VAL Chi-restraints excluded: chain 9 residue 68 LEU Chi-restraints excluded: chain 9 residue 69 ASP Chi-restraints excluded: chain 9 residue 136 LEU Chi-restraints excluded: chain 9 residue 172 TYR Chi-restraints excluded: chain 9 residue 226 ASN Chi-restraints excluded: chain 9 residue 367 ASP Chi-restraints excluded: chain 9 residue 391 LEU Chi-restraints excluded: chain A residue 93 GLU Chi-restraints excluded: chain A residue 95 HIS Chi-restraints excluded: chain A residue 209 THR Chi-restraints excluded: chain A residue 645 CYS Chi-restraints excluded: chain B residue 51 GLN Chi-restraints excluded: chain B residue 119 LEU Chi-restraints excluded: chain B residue 208 LEU Chi-restraints excluded: chain B residue 592 ILE Chi-restraints excluded: chain B residue 691 LEU Chi-restraints excluded: chain B residue 696 LEU Chi-restraints excluded: chain B residue 711 LEU Chi-restraints excluded: chain C residue 5 VAL Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 175 VAL Chi-restraints excluded: chain C residue 295 ASP Chi-restraints excluded: chain C residue 404 ASP Chi-restraints excluded: chain D residue 4 VAL Chi-restraints excluded: chain D residue 56 THR Chi-restraints excluded: chain D residue 137 VAL Chi-restraints excluded: chain D residue 172 TYR Chi-restraints excluded: chain D residue 186 ASN Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 217 LEU Chi-restraints excluded: chain D residue 255 PHE Chi-restraints excluded: chain D residue 375 VAL Chi-restraints excluded: chain E residue 122 ASP Chi-restraints excluded: chain E residue 134 VAL Chi-restraints excluded: chain E residue 138 THR Chi-restraints excluded: chain E residue 154 PHE Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 178 LEU Chi-restraints excluded: chain G residue 44 LEU Chi-restraints excluded: chain G residue 92 PHE Chi-restraints excluded: chain G residue 199 CYS Chi-restraints excluded: chain G residue 284 LEU Chi-restraints excluded: chain G residue 300 MET Chi-restraints excluded: chain H residue 4 VAL Chi-restraints excluded: chain H residue 25 CYS Chi-restraints excluded: chain H residue 172 TYR Chi-restraints excluded: chain H residue 182 VAL Chi-restraints excluded: chain H residue 375 VAL Chi-restraints excluded: chain H residue 378 ILE Chi-restraints excluded: chain H residue 413 MET Chi-restraints excluded: chain H residue 431 ASP Chi-restraints excluded: chain I residue 127 CYS Chi-restraints excluded: chain I residue 134 GLN Chi-restraints excluded: chain I residue 329 GLN Chi-restraints excluded: chain I residue 422 TYR Chi-restraints excluded: chain J residue 62 VAL Chi-restraints excluded: chain J residue 74 VAL Chi-restraints excluded: chain J residue 137 VAL Chi-restraints excluded: chain J residue 155 GLU Chi-restraints excluded: chain J residue 268 MET Chi-restraints excluded: chain J residue 357 TYR Chi-restraints excluded: chain J residue 361 THR Chi-restraints excluded: chain J residue 413 MET Chi-restraints excluded: chain J residue 431 ASP Chi-restraints excluded: chain K residue 24 VAL Chi-restraints excluded: chain K residue 91 VAL Chi-restraints excluded: chain K residue 120 VAL Chi-restraints excluded: chain K residue 199 CYS Chi-restraints excluded: chain K residue 202 LEU Chi-restraints excluded: chain K residue 285 THR Chi-restraints excluded: chain K residue 301 CYS Chi-restraints excluded: chain K residue 403 MET Chi-restraints excluded: chain K residue 422 TYR Chi-restraints excluded: chain L residue 42 ILE Chi-restraints excluded: chain L residue 50 ASN Chi-restraints excluded: chain L residue 137 VAL Chi-restraints excluded: chain L residue 149 LEU Chi-restraints excluded: chain L residue 167 LEU Chi-restraints excluded: chain L residue 179 THR Chi-restraints excluded: chain L residue 216 SER Chi-restraints excluded: chain L residue 250 VAL Chi-restraints excluded: chain L residue 323 VAL Chi-restraints excluded: chain L residue 375 VAL Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 14 ASP Chi-restraints excluded: chain O residue 60 VAL Chi-restraints excluded: chain O residue 66 MET Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 307 HIS Chi-restraints excluded: chain O residue 323 THR Chi-restraints excluded: chain O residue 348 ASN Chi-restraints excluded: chain O residue 404 ASP Chi-restraints excluded: chain O residue 425 TYR Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 141 VAL Chi-restraints excluded: chain P residue 170 THR Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain P residue 172 TYR Chi-restraints excluded: chain P residue 191 THR Chi-restraints excluded: chain P residue 268 MET Chi-restraints excluded: chain P residue 284 GLU Chi-restraints excluded: chain P residue 324 VAL Chi-restraints excluded: chain Q residue 31 ASP Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 37 HIS Chi-restraints excluded: chain Q residue 55 THR Chi-restraints excluded: chain Q residue 135 VAL Chi-restraints excluded: chain Q residue 178 THR Chi-restraints excluded: chain Q residue 224 ASP Chi-restraints excluded: chain Q residue 239 CYS Chi-restraints excluded: chain R residue 14 ILE Chi-restraints excluded: chain R residue 172 TYR Chi-restraints excluded: chain R residue 313 MET Chi-restraints excluded: chain R residue 322 ASP Chi-restraints excluded: chain R residue 324 VAL Chi-restraints excluded: chain R residue 328 VAL Chi-restraints excluded: chain R residue 433 GLU Chi-restraints excluded: chain S residue 91 VAL Chi-restraints excluded: chain S residue 134 GLN Chi-restraints excluded: chain S residue 155 ILE Chi-restraints excluded: chain S residue 169 VAL Chi-restraints excluded: chain S residue 178 THR Chi-restraints excluded: chain S residue 198 GLU Chi-restraints excluded: chain S residue 374 ILE Chi-restraints excluded: chain T residue 80 THR Chi-restraints excluded: chain T residue 149 LEU Chi-restraints excluded: chain T residue 170 THR Chi-restraints excluded: chain T residue 309 HIS Chi-restraints excluded: chain T residue 405 VAL Chi-restraints excluded: chain T residue 413 MET Chi-restraints excluded: chain V residue 26 THR Chi-restraints excluded: chain W residue 66 MET Chi-restraints excluded: chain W residue 134 GLN Chi-restraints excluded: chain W residue 165 LEU Chi-restraints excluded: chain W residue 210 ILE Chi-restraints excluded: chain W residue 211 CYS Chi-restraints excluded: chain W residue 268 VAL Chi-restraints excluded: chain X residue 97 GLU Chi-restraints excluded: chain X residue 132 LEU Chi-restraints excluded: chain X residue 268 MET Chi-restraints excluded: chain X residue 275 ILE Chi-restraints excluded: chain X residue 305 CYS Chi-restraints excluded: chain X residue 363 VAL Chi-restraints excluded: chain X residue 367 ASP Chi-restraints excluded: chain Y residue 5 VAL Chi-restraints excluded: chain Y residue 165 LEU Chi-restraints excluded: chain Y residue 166 THR Chi-restraints excluded: chain Y residue 169 VAL Chi-restraints excluded: chain Y residue 172 SER Chi-restraints excluded: chain Y residue 203 ASP Chi-restraints excluded: chain Y residue 354 CYS Chi-restraints excluded: chain Z residue 238 LEU Chi-restraints excluded: chain Z residue 250 VAL Chi-restraints excluded: chain Z residue 349 THR Chi-restraints excluded: chain a residue 44 ILE Chi-restraints excluded: chain a residue 48 PHE Chi-restraints excluded: chain b residue 36 ILE Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain d residue 55 THR Chi-restraints excluded: chain e residue 48 PHE Chi-restraints excluded: chain f residue 25 ASP Chi-restraints excluded: chain f residue 36 ILE Chi-restraints excluded: chain f residue 53 ASN Chi-restraints excluded: chain i residue 1 MET Chi-restraints excluded: chain i residue 42 LEU Chi-restraints excluded: chain i residue 149 THR Chi-restraints excluded: chain i residue 165 LEU Chi-restraints excluded: chain i residue 200 MET Chi-restraints excluded: chain i residue 227 HIS Chi-restraints excluded: chain i residue 258 ILE Chi-restraints excluded: chain j residue 65 CYS Chi-restraints excluded: chain j residue 145 THR Chi-restraints excluded: chain j residue 275 ILE Chi-restraints excluded: chain j residue 345 ASP Chi-restraints excluded: chain k residue 143 THR Chi-restraints excluded: chain k residue 179 VAL Chi-restraints excluded: chain k residue 192 LEU Chi-restraints excluded: chain k residue 203 ASP Chi-restraints excluded: chain k residue 221 THR Chi-restraints excluded: chain k residue 314 SER Chi-restraints excluded: chain k residue 356 ILE Chi-restraints excluded: chain k residue 422 TYR Chi-restraints excluded: chain l residue 132 LEU Chi-restraints excluded: chain l residue 153 MET Chi-restraints excluded: chain l residue 174 VAL Chi-restraints excluded: chain l residue 241 LEU Chi-restraints excluded: chain l residue 245 LEU Chi-restraints excluded: chain l residue 252 ILE Chi-restraints excluded: chain l residue 327 LEU Chi-restraints excluded: chain m residue 88 TYR Chi-restraints excluded: chain m residue 166 MET Chi-restraints excluded: chain m residue 177 TRP Chi-restraints excluded: chain o residue 24 VAL Chi-restraints excluded: chain p residue 60 VAL Chi-restraints excluded: chain p residue 87 LEU Chi-restraints excluded: chain q residue 34 TYR Chi-restraints excluded: chain r residue 12 ASN Chi-restraints excluded: chain s residue 579 ASP Chi-restraints excluded: chain t residue 6 SER Chi-restraints excluded: chain t residue 136 LEU Chi-restraints excluded: chain t residue 172 TYR Chi-restraints excluded: chain t residue 275 ILE Chi-restraints excluded: chain t residue 328 VAL Chi-restraints excluded: chain u residue 107 LEU Chi-restraints excluded: chain u residue 181 ASP Chi-restraints excluded: chain u residue 246 ASP Chi-restraints excluded: chain u residue 251 THR Chi-restraints excluded: chain u residue 276 ILE Chi-restraints excluded: chain u residue 377 PHE Chi-restraints excluded: chain v residue 90 LEU Chi-restraints excluded: chain v residue 145 ILE Chi-restraints excluded: chain v residue 222 TYR Chi-restraints excluded: chain w residue 120 ILE Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 196 PHE Chi-restraints excluded: chain w residue 210 GLU Chi-restraints excluded: chain x residue 198 VAL Chi-restraints excluded: chain x residue 286 LEU Chi-restraints excluded: chain x residue 391 PHE Chi-restraints excluded: chain x residue 421 GLN Chi-restraints excluded: chain y residue 113 ILE Chi-restraints excluded: chain y residue 120 VAL Chi-restraints excluded: chain y residue 247 ASN Chi-restraints excluded: chain y residue 352 SER Chi-restraints excluded: chain y residue 376 GLU Chi-restraints excluded: chain z residue 133 GLN Chi-restraints excluded: chain z residue 217 LEU Chi-restraints excluded: chain z residue 234 VAL Chi-restraints excluded: chain z residue 250 VAL Chi-restraints excluded: chain z residue 257 THR Chi-restraints excluded: chain z residue 303 VAL Chi-restraints excluded: chain z residue 357 TYR Chi-restraints excluded: chain z residue 391 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1672 random chunks: chunk 1465 optimal weight: 0.4980 chunk 1543 optimal weight: 3.9990 chunk 1408 optimal weight: 0.7980 chunk 1501 optimal weight: 5.9990 chunk 903 optimal weight: 0.5980 chunk 654 optimal weight: 0.0270 chunk 1179 optimal weight: 0.9990 chunk 460 optimal weight: 1.9990 chunk 1357 optimal weight: 3.9990 chunk 1420 optimal weight: 0.9990 chunk 1496 optimal weight: 1.9990 overall best weight: 0.5840 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 4 319 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 348 ASN ** K 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 101 ASN ** O 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 337 ASN R 256 GLN ** S 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 334 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 11 GLN ** W 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 256 GLN ** X 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 348 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 20 GLN ** f 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 227 HIS ** j 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 107 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 233 GLN ** j 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 130 HIS ** t 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 163 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 421 GLN ** y 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6935 moved from start: 0.1726 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 136157 Z= 0.195 Angle : 0.595 12.249 184406 Z= 0.299 Chirality : 0.042 0.410 20341 Planarity : 0.004 0.065 24010 Dihedral : 8.015 175.992 18800 Min Nonbonded Distance : 1.870 Molprobity Statistics. All-atom Clashscore : 12.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.59 % Favored : 95.41 % Rotamer: Outliers : 2.32 % Allowed : 17.56 % Favored : 80.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.31 % 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: 0.03 (0.07), residues: 16794 helix: 1.45 (0.06), residues: 8374 sheet: -0.41 (0.12), residues: 2028 loop : -1.82 (0.08), residues: 6392 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP k 397 HIS 0.015 0.001 HIS Q 105 PHE 0.037 0.001 PHE F 193 TYR 0.046 0.001 TYR V 25 ARG 0.023 0.000 ARG 0 318 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33588 Ramachandran restraints generated. 16794 Oldfield, 0 Emsley, 16794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33588 Ramachandran restraints generated. 16794 Oldfield, 0 Emsley, 16794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1988 residues out of total 14384 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 326 poor density : 1662 time to evaluate : 11.736 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: 1 406 TRP cc_start: 0.4600 (m-90) cc_final: 0.3641 (t60) REVERT: 6 66 MET cc_start: 0.7721 (ppp) cc_final: 0.7088 (ppp) REVERT: 6 175 VAL cc_start: 0.7210 (OUTLIER) cc_final: 0.6874 (m) REVERT: 6 200 MET cc_start: 0.8270 (mmm) cc_final: 0.8001 (mmm) REVERT: 7 2 ARG cc_start: 0.7858 (pmt170) cc_final: 0.7020 (ptt-90) REVERT: 7 224 TYR cc_start: 0.7581 (m-10) cc_final: 0.7379 (m-10) REVERT: 7 397 LEU cc_start: 0.7549 (mt) cc_final: 0.7241 (mt) REVERT: 8 44 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8671 (tt) REVERT: 8 73 MET cc_start: 0.8407 (mmp) cc_final: 0.8041 (mmt) REVERT: 8 163 MET cc_start: 0.6086 (tpp) cc_final: 0.5776 (tpp) REVERT: 8 197 ASP cc_start: 0.6483 (t0) cc_final: 0.6162 (t0) REVERT: 9 155 GLU cc_start: 0.8227 (tt0) cc_final: 0.7586 (tm-30) REVERT: 9 172 TYR cc_start: 0.7767 (OUTLIER) cc_final: 0.7395 (t80) REVERT: 9 203 MET cc_start: 0.8593 (mmp) cc_final: 0.8344 (mmp) REVERT: 9 254 GLU cc_start: 0.6791 (mm-30) cc_final: 0.6214 (mm-30) REVERT: 9 429 GLU cc_start: 0.6621 (tm-30) cc_final: 0.6071 (tm-30) REVERT: A 715 MET cc_start: 0.5162 (mtm) cc_final: 0.4934 (mtm) REVERT: B 73 VAL cc_start: 0.5057 (t) cc_final: 0.4659 (t) REVERT: B 132 GLU cc_start: 0.7062 (mm-30) cc_final: 0.6822 (mt-10) REVERT: C 177 ASP cc_start: 0.7532 (t70) cc_final: 0.6982 (t0) REVERT: C 404 ASP cc_start: 0.8314 (OUTLIER) cc_final: 0.7850 (p0) REVERT: D 47 ASP cc_start: 0.8034 (m-30) cc_final: 0.7809 (t0) REVERT: D 172 TYR cc_start: 0.7744 (OUTLIER) cc_final: 0.7507 (m-80) REVERT: D 217 LEU cc_start: 0.8825 (OUTLIER) cc_final: 0.8529 (tt) REVERT: D 367 ASP cc_start: 0.6429 (t0) cc_final: 0.6197 (t0) REVERT: D 413 MET cc_start: 0.8404 (mmp) cc_final: 0.8170 (mmm) REVERT: G 26 ASP cc_start: 0.7877 (t70) cc_final: 0.7597 (t0) REVERT: H 24 TYR cc_start: 0.7689 (m-10) cc_final: 0.7221 (m-10) REVERT: H 172 TYR cc_start: 0.7192 (OUTLIER) cc_final: 0.6905 (t80) REVERT: H 284 GLU cc_start: 0.6877 (tm-30) cc_final: 0.6465 (tm-30) REVERT: H 377 MET cc_start: 0.7717 (tmm) cc_final: 0.7294 (tmm) REVERT: H 378 ILE cc_start: 0.8156 (OUTLIER) cc_final: 0.7773 (mt) REVERT: H 390 ARG cc_start: 0.7766 (tmm160) cc_final: 0.7468 (tmm160) REVERT: H 391 LEU cc_start: 0.7632 (tp) cc_final: 0.7231 (tp) REVERT: H 424 ASP cc_start: 0.7829 (t0) cc_final: 0.7487 (t0) REVERT: I 37 HIS cc_start: 0.7832 (m-70) cc_final: 0.7577 (m90) REVERT: I 59 TYR cc_start: 0.7723 (m-80) cc_final: 0.7372 (m-80) REVERT: I 134 GLN cc_start: 0.8266 (OUTLIER) cc_final: 0.7649 (pp30) REVERT: I 164 MET cc_start: 0.7469 (ptp) cc_final: 0.6839 (ptp) REVERT: I 325 GLU cc_start: 0.6601 (tp30) cc_final: 0.6189 (tp30) REVERT: I 329 GLN cc_start: 0.7750 (OUTLIER) cc_final: 0.7338 (tp40) REVERT: I 422 TYR cc_start: 0.8844 (OUTLIER) cc_final: 0.6599 (m-80) REVERT: J 155 GLU cc_start: 0.7471 (OUTLIER) cc_final: 0.7253 (pm20) REVERT: J 211 ASP cc_start: 0.8087 (t0) cc_final: 0.7720 (t0) REVERT: K 47 ILE cc_start: 0.8327 (tp) cc_final: 0.8096 (tt) REVERT: K 233 MET cc_start: 0.7664 (mtp) cc_final: 0.7436 (mtm) REVERT: K 291 GLN cc_start: 0.8055 (mp10) cc_final: 0.7758 (mp10) REVERT: K 388 MET cc_start: 0.8763 (ttm) cc_final: 0.8406 (ttp) REVERT: K 406 MET cc_start: 0.6880 (mpp) cc_final: 0.6490 (mmm) REVERT: K 422 TYR cc_start: 0.8112 (OUTLIER) cc_final: 0.6412 (t80) REVERT: L 24 TYR cc_start: 0.7876 (m-10) cc_final: 0.7473 (m-10) REVERT: L 167 LEU cc_start: 0.8782 (OUTLIER) cc_final: 0.8494 (mm) REVERT: L 275 ILE cc_start: 0.8306 (OUTLIER) cc_final: 0.8043 (pt) REVERT: O 169 VAL cc_start: 0.8651 (m) cc_final: 0.8403 (p) REVERT: O 198 GLU cc_start: 0.6752 (pm20) cc_final: 0.6495 (pm20) REVERT: O 307 HIS cc_start: 0.7128 (OUTLIER) cc_final: 0.6318 (m170) REVERT: P 123 ARG cc_start: 0.7006 (ttt180) cc_final: 0.6749 (ttm170) REVERT: P 132 LEU cc_start: 0.8950 (tp) cc_final: 0.8738 (tp) REVERT: P 198 THR cc_start: 0.8473 (m) cc_final: 0.8243 (t) REVERT: P 233 GLN cc_start: 0.8025 (mm110) cc_final: 0.7757 (mm-40) REVERT: P 259 LEU cc_start: 0.8524 (tp) cc_final: 0.8277 (tp) REVERT: P 353 CYS cc_start: 0.6993 (m) cc_final: 0.6724 (p) REVERT: P 377 MET cc_start: 0.7744 (tmm) cc_final: 0.7177 (tmm) REVERT: Q 55 THR cc_start: 0.7826 (OUTLIER) cc_final: 0.7552 (p) REVERT: Q 131 GLN cc_start: 0.5951 (tp-100) cc_final: 0.5602 (tp-100) REVERT: Q 197 ASP cc_start: 0.8091 (t0) cc_final: 0.7694 (t0) REVERT: Q 328 GLU cc_start: 0.7394 (pt0) cc_final: 0.7012 (pt0) REVERT: R 172 TYR cc_start: 0.7908 (OUTLIER) cc_final: 0.7428 (m-10) REVERT: R 183 GLU cc_start: 0.6730 (pm20) cc_final: 0.6158 (pm20) REVERT: R 357 TYR cc_start: 0.7909 (m-80) cc_final: 0.7338 (m-80) REVERT: R 433 GLU cc_start: 0.8188 (OUTLIER) cc_final: 0.7654 (mp0) REVERT: S 31 ASP cc_start: 0.7613 (p0) cc_final: 0.7060 (p0) REVERT: S 48 ASN cc_start: 0.8157 (p0) cc_final: 0.7945 (p0) REVERT: S 134 GLN cc_start: 0.8192 (OUTLIER) cc_final: 0.7145 (pp30) REVERT: S 168 SER cc_start: 0.8725 (m) cc_final: 0.8220 (p) REVERT: S 325 GLU cc_start: 0.6272 (mm-30) cc_final: 0.6048 (mm-30) REVERT: T 18 ASN cc_start: 0.6473 (m-40) cc_final: 0.6235 (m-40) REVERT: T 301 MET cc_start: 0.7572 (mmm) cc_final: 0.6829 (mtp) REVERT: T 302 MET cc_start: 0.7565 (mmp) cc_final: 0.7360 (mmp) REVERT: T 431 ASP cc_start: 0.7943 (m-30) cc_final: 0.7561 (m-30) REVERT: W 164 MET cc_start: 0.7357 (tmm) cc_final: 0.6902 (tmm) REVERT: W 210 ILE cc_start: 0.8767 (OUTLIER) cc_final: 0.8264 (mp) REVERT: X 69 ASP cc_start: 0.7639 (t0) cc_final: 0.7416 (t0) REVERT: X 218 ASP cc_start: 0.7176 (t70) cc_final: 0.6853 (t70) REVERT: X 268 MET cc_start: 0.8094 (OUTLIER) cc_final: 0.7612 (mmm) REVERT: X 377 MET cc_start: 0.8094 (tmm) cc_final: 0.7864 (tmm) REVERT: Y 21 TRP cc_start: 0.8022 (m100) cc_final: 0.7738 (m100) REVERT: Y 112 LEU cc_start: 0.8541 (tp) cc_final: 0.8230 (tt) REVERT: Z 268 MET cc_start: 0.7495 (mpp) cc_final: 0.7167 (mpp) REVERT: d 28 THR cc_start: 0.7964 (p) cc_final: 0.7687 (p) REVERT: d 55 THR cc_start: 0.5149 (OUTLIER) cc_final: 0.4686 (p) REVERT: e 48 PHE cc_start: 0.7431 (OUTLIER) cc_final: 0.6698 (t80) REVERT: i 149 THR cc_start: 0.6794 (OUTLIER) cc_final: 0.6426 (m) REVERT: k 26 ASP cc_start: 0.7498 (m-30) cc_final: 0.7274 (t0) REVERT: k 108 GLU cc_start: 0.7997 (mp0) cc_final: 0.7598 (mp0) REVERT: k 236 ILE cc_start: 0.8449 (mm) cc_final: 0.8114 (mm) REVERT: l 53 GLU cc_start: 0.6554 (tm-30) cc_final: 0.5733 (tm-30) REVERT: l 139 ASP cc_start: 0.7936 (t70) cc_final: 0.7705 (t0) REVERT: m 177 TRP cc_start: 0.6098 (OUTLIER) cc_final: 0.4622 (t-100) REVERT: p 86 LEU cc_start: 0.2860 (OUTLIER) cc_final: 0.2644 (tt) REVERT: s 605 ASP cc_start: 0.8134 (t0) cc_final: 0.7908 (t0) REVERT: t 26 LEU cc_start: 0.8613 (tp) cc_final: 0.8398 (mp) REVERT: t 136 LEU cc_start: 0.7250 (OUTLIER) cc_final: 0.6676 (pp) REVERT: t 203 MET cc_start: 0.7604 (tpp) cc_final: 0.7387 (mmt) REVERT: t 318 MET cc_start: 0.7177 (mpp) cc_final: 0.6852 (mpp) REVERT: y 406 MET cc_start: 0.6619 (tmm) cc_final: 0.6295 (tpp) REVERT: y 415 MET cc_start: 0.7666 (tpp) cc_final: 0.7338 (tpt) REVERT: z 22 GLU cc_start: 0.8140 (pp20) cc_final: 0.7918 (pp20) REVERT: z 133 GLN cc_start: 0.7517 (OUTLIER) cc_final: 0.6957 (mt0) REVERT: z 203 MET cc_start: 0.7967 (mmt) cc_final: 0.7586 (mmm) outliers start: 326 outliers final: 262 residues processed: 1874 average time/residue: 1.0793 time to fit residues: 3611.4459 Evaluate side-chains 1915 residues out of total 14384 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 291 poor density : 1624 time to evaluate : 10.583 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 389 THR Chi-restraints excluded: chain 0 residue 405 LEU Chi-restraints excluded: chain 1 residue 370 ASP Chi-restraints excluded: chain 1 residue 404 LEU Chi-restraints excluded: chain 1 residue 663 ASP Chi-restraints excluded: chain 1 residue 681 TYR Chi-restraints excluded: chain 2 residue 280 HIS Chi-restraints excluded: chain 2 residue 331 LEU Chi-restraints excluded: chain 2 residue 373 TRP Chi-restraints excluded: chain 4 residue 377 LEU Chi-restraints excluded: chain 4 residue 401 ILE Chi-restraints excluded: chain 4 residue 433 LEU Chi-restraints excluded: chain 4 residue 442 THR Chi-restraints excluded: chain 6 residue 103 LYS Chi-restraints excluded: chain 6 residue 114 ASP Chi-restraints excluded: chain 6 residue 175 VAL Chi-restraints excluded: chain 6 residue 178 THR Chi-restraints excluded: chain 6 residue 209 ASP Chi-restraints excluded: chain 6 residue 213 ARG Chi-restraints excluded: chain 6 residue 267 MET Chi-restraints excluded: chain 6 residue 284 LEU Chi-restraints excluded: chain 6 residue 354 CYS Chi-restraints excluded: chain 7 residue 92 LEU Chi-restraints excluded: chain 7 residue 159 VAL Chi-restraints excluded: chain 7 residue 239 THR Chi-restraints excluded: chain 7 residue 275 ILE Chi-restraints excluded: chain 7 residue 301 MET Chi-restraints excluded: chain 7 residue 322 ASP Chi-restraints excluded: chain 7 residue 367 ASP Chi-restraints excluded: chain 7 residue 398 MET Chi-restraints excluded: chain 7 residue 435 VAL Chi-restraints excluded: chain 8 residue 44 LEU Chi-restraints excluded: chain 8 residue 113 ILE Chi-restraints excluded: chain 8 residue 166 THR Chi-restraints excluded: chain 8 residue 419 VAL Chi-restraints excluded: chain 9 residue 68 LEU Chi-restraints excluded: chain 9 residue 69 ASP Chi-restraints excluded: chain 9 residue 172 TYR Chi-restraints excluded: chain 9 residue 226 ASN Chi-restraints excluded: chain 9 residue 367 ASP Chi-restraints excluded: chain A residue 78 TYR Chi-restraints excluded: chain A residue 93 GLU Chi-restraints excluded: chain A residue 95 HIS Chi-restraints excluded: chain A residue 209 THR Chi-restraints excluded: chain A residue 645 CYS Chi-restraints excluded: chain B residue 51 GLN Chi-restraints excluded: chain B residue 155 MET Chi-restraints excluded: chain B residue 208 LEU Chi-restraints excluded: chain B residue 592 ILE Chi-restraints excluded: chain B residue 621 GLU Chi-restraints excluded: chain B residue 691 LEU Chi-restraints excluded: chain B residue 696 LEU Chi-restraints excluded: chain B residue 711 LEU Chi-restraints excluded: chain C residue 5 VAL Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 175 VAL Chi-restraints excluded: chain C residue 295 ASP Chi-restraints excluded: chain C residue 404 ASP Chi-restraints excluded: chain D residue 4 VAL Chi-restraints excluded: chain D residue 56 THR Chi-restraints excluded: chain D residue 137 VAL Chi-restraints excluded: chain D residue 172 TYR Chi-restraints excluded: chain D residue 186 ASN Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 217 LEU Chi-restraints excluded: chain D residue 255 PHE Chi-restraints excluded: chain D residue 375 VAL Chi-restraints excluded: chain E residue 122 ASP Chi-restraints excluded: chain E residue 134 VAL Chi-restraints excluded: chain E residue 138 THR Chi-restraints excluded: chain E residue 154 PHE Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 178 LEU Chi-restraints excluded: chain G residue 92 PHE Chi-restraints excluded: chain G residue 176 SER Chi-restraints excluded: chain G residue 199 CYS Chi-restraints excluded: chain G residue 300 MET Chi-restraints excluded: chain G residue 312 THR Chi-restraints excluded: chain H residue 4 VAL Chi-restraints excluded: chain H residue 25 CYS Chi-restraints excluded: chain H residue 39 ASP Chi-restraints excluded: chain H residue 170 THR Chi-restraints excluded: chain H residue 172 TYR Chi-restraints excluded: chain H residue 182 VAL Chi-restraints excluded: chain H residue 375 VAL Chi-restraints excluded: chain H residue 378 ILE Chi-restraints excluded: chain H residue 413 MET Chi-restraints excluded: chain H residue 431 ASP Chi-restraints excluded: chain I residue 127 CYS Chi-restraints excluded: chain I residue 134 GLN Chi-restraints excluded: chain I residue 135 VAL Chi-restraints excluded: chain I residue 236 ILE Chi-restraints excluded: chain I residue 329 GLN Chi-restraints excluded: chain I residue 422 TYR Chi-restraints excluded: chain J residue 62 VAL Chi-restraints excluded: chain J residue 66 ILE Chi-restraints excluded: chain J residue 74 VAL Chi-restraints excluded: chain J residue 137 VAL Chi-restraints excluded: chain J residue 155 GLU Chi-restraints excluded: chain J residue 268 MET Chi-restraints excluded: chain J residue 357 TYR Chi-restraints excluded: chain J residue 361 THR Chi-restraints excluded: chain J residue 413 MET Chi-restraints excluded: chain J residue 431 ASP Chi-restraints excluded: chain K residue 24 VAL Chi-restraints excluded: chain K residue 37 HIS Chi-restraints excluded: chain K residue 91 VAL Chi-restraints excluded: chain K residue 120 VAL Chi-restraints excluded: chain K residue 199 CYS Chi-restraints excluded: chain K residue 202 LEU Chi-restraints excluded: chain K residue 285 THR Chi-restraints excluded: chain K residue 301 CYS Chi-restraints excluded: chain K residue 403 MET Chi-restraints excluded: chain K residue 422 TYR Chi-restraints excluded: chain L residue 42 ILE Chi-restraints excluded: chain L residue 50 ASN Chi-restraints excluded: chain L residue 110 ILE Chi-restraints excluded: chain L residue 137 VAL Chi-restraints excluded: chain L residue 149 LEU Chi-restraints excluded: chain L residue 167 LEU Chi-restraints excluded: chain L residue 172 TYR Chi-restraints excluded: chain L residue 179 THR Chi-restraints excluded: chain L residue 250 VAL Chi-restraints excluded: chain L residue 275 ILE Chi-restraints excluded: chain L residue 323 VAL Chi-restraints excluded: chain L residue 375 VAL Chi-restraints excluded: chain L residue 379 SER Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 14 ASP Chi-restraints excluded: chain O residue 60 VAL Chi-restraints excluded: chain O residue 66 MET Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 113 ILE Chi-restraints excluded: chain O residue 307 HIS Chi-restraints excluded: chain O residue 323 THR Chi-restraints excluded: chain O residue 348 ASN Chi-restraints excluded: chain O residue 404 ASP Chi-restraints excluded: chain O residue 425 TYR Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 141 VAL Chi-restraints excluded: chain P residue 170 THR Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain P residue 172 TYR Chi-restraints excluded: chain P residue 191 THR Chi-restraints excluded: chain P residue 268 MET Chi-restraints excluded: chain P residue 284 GLU Chi-restraints excluded: chain P residue 324 VAL Chi-restraints excluded: chain Q residue 31 ASP Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 37 HIS Chi-restraints excluded: chain Q residue 55 THR Chi-restraints excluded: chain Q residue 135 VAL Chi-restraints excluded: chain Q residue 163 MET Chi-restraints excluded: chain Q residue 178 THR Chi-restraints excluded: chain Q residue 224 ASP Chi-restraints excluded: chain Q residue 239 CYS Chi-restraints excluded: chain Q residue 348 ASN Chi-restraints excluded: chain R residue 14 ILE Chi-restraints excluded: chain R residue 172 TYR Chi-restraints excluded: chain R residue 313 MET Chi-restraints excluded: chain R residue 322 ASP Chi-restraints excluded: chain R residue 324 VAL Chi-restraints excluded: chain R residue 328 VAL Chi-restraints excluded: chain R residue 433 GLU Chi-restraints excluded: chain S residue 91 VAL Chi-restraints excluded: chain S residue 113 ILE Chi-restraints excluded: chain S residue 134 GLN Chi-restraints excluded: chain S residue 155 ILE Chi-restraints excluded: chain S residue 169 VAL Chi-restraints excluded: chain S residue 178 THR Chi-restraints excluded: chain S residue 198 GLU Chi-restraints excluded: chain S residue 363 MET Chi-restraints excluded: chain S residue 374 ILE Chi-restraints excluded: chain T residue 80 THR Chi-restraints excluded: chain T residue 149 LEU Chi-restraints excluded: chain T residue 170 THR Chi-restraints excluded: chain T residue 223 THR Chi-restraints excluded: chain T residue 238 LEU Chi-restraints excluded: chain T residue 309 HIS Chi-restraints excluded: chain T residue 405 VAL Chi-restraints excluded: chain T residue 413 MET Chi-restraints excluded: chain V residue 26 THR Chi-restraints excluded: chain W residue 66 MET Chi-restraints excluded: chain W residue 134 GLN Chi-restraints excluded: chain W residue 165 LEU Chi-restraints excluded: chain W residue 210 ILE Chi-restraints excluded: chain W residue 211 CYS Chi-restraints excluded: chain W residue 268 VAL Chi-restraints excluded: chain X residue 97 GLU Chi-restraints excluded: chain X residue 132 LEU Chi-restraints excluded: chain X residue 268 MET Chi-restraints excluded: chain X residue 305 CYS Chi-restraints excluded: chain X residue 363 VAL Chi-restraints excluded: chain X residue 367 ASP Chi-restraints excluded: chain X residue 398 MET Chi-restraints excluded: chain Y residue 5 VAL Chi-restraints excluded: chain Y residue 165 LEU Chi-restraints excluded: chain Y residue 166 THR Chi-restraints excluded: chain Y residue 169 VAL Chi-restraints excluded: chain Y residue 172 SER Chi-restraints excluded: chain Y residue 203 ASP Chi-restraints excluded: chain Y residue 354 CYS Chi-restraints excluded: chain Z residue 82 THR Chi-restraints excluded: chain Z residue 238 LEU Chi-restraints excluded: chain Z residue 250 VAL Chi-restraints excluded: chain Z residue 349 THR Chi-restraints excluded: chain Z residue 367 ASP Chi-restraints excluded: chain a residue 44 ILE Chi-restraints excluded: chain a residue 48 PHE Chi-restraints excluded: chain b residue 36 ILE Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain d residue 55 THR Chi-restraints excluded: chain e residue 48 PHE Chi-restraints excluded: chain f residue 25 ASP Chi-restraints excluded: chain f residue 36 ILE Chi-restraints excluded: chain f residue 53 ASN Chi-restraints excluded: chain i residue 1 MET Chi-restraints excluded: chain i residue 42 LEU Chi-restraints excluded: chain i residue 149 THR Chi-restraints excluded: chain i residue 165 LEU Chi-restraints excluded: chain i residue 227 HIS Chi-restraints excluded: chain i residue 258 ILE Chi-restraints excluded: chain j residue 26 LEU Chi-restraints excluded: chain j residue 65 CYS Chi-restraints excluded: chain j residue 145 THR Chi-restraints excluded: chain j residue 275 ILE Chi-restraints excluded: chain j residue 345 ASP Chi-restraints excluded: chain k residue 143 THR Chi-restraints excluded: chain k residue 179 VAL Chi-restraints excluded: chain k residue 192 LEU Chi-restraints excluded: chain k residue 203 ASP Chi-restraints excluded: chain k residue 221 THR Chi-restraints excluded: chain k residue 314 SER Chi-restraints excluded: chain k residue 356 ILE Chi-restraints excluded: chain k residue 422 TYR Chi-restraints excluded: chain l residue 132 LEU Chi-restraints excluded: chain l residue 174 VAL Chi-restraints excluded: chain l residue 241 LEU Chi-restraints excluded: chain l residue 245 LEU Chi-restraints excluded: chain l residue 254 GLU Chi-restraints excluded: chain l residue 327 LEU Chi-restraints excluded: chain l residue 328 GLN Chi-restraints excluded: chain m residue 88 TYR Chi-restraints excluded: chain m residue 166 MET Chi-restraints excluded: chain m residue 177 TRP Chi-restraints excluded: chain o residue 24 VAL Chi-restraints excluded: chain p residue 36 ILE Chi-restraints excluded: chain p residue 39 ASP Chi-restraints excluded: chain p residue 60 VAL Chi-restraints excluded: chain p residue 86 LEU Chi-restraints excluded: chain p residue 87 LEU Chi-restraints excluded: chain q residue 34 TYR Chi-restraints excluded: chain r residue 12 ASN Chi-restraints excluded: chain r residue 34 TYR Chi-restraints excluded: chain s residue 579 ASP Chi-restraints excluded: chain t residue 6 SER Chi-restraints excluded: chain t residue 136 LEU Chi-restraints excluded: chain t residue 172 TYR Chi-restraints excluded: chain t residue 275 ILE Chi-restraints excluded: chain t residue 328 VAL Chi-restraints excluded: chain u residue 107 LEU Chi-restraints excluded: chain u residue 181 ASP Chi-restraints excluded: chain u residue 246 ASP Chi-restraints excluded: chain u residue 251 THR Chi-restraints excluded: chain u residue 276 ILE Chi-restraints excluded: chain u residue 331 VAL Chi-restraints excluded: chain u residue 377 PHE Chi-restraints excluded: chain v residue 90 LEU Chi-restraints excluded: chain v residue 145 ILE Chi-restraints excluded: chain v residue 222 TYR Chi-restraints excluded: chain w residue 120 ILE Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 196 PHE Chi-restraints excluded: chain w residue 210 GLU Chi-restraints excluded: chain x residue 198 VAL Chi-restraints excluded: chain x residue 286 LEU Chi-restraints excluded: chain x residue 391 PHE Chi-restraints excluded: chain y residue 91 VAL Chi-restraints excluded: chain y residue 120 VAL Chi-restraints excluded: chain y residue 247 ASN Chi-restraints excluded: chain y residue 352 SER Chi-restraints excluded: chain y residue 376 GLU Chi-restraints excluded: chain z residue 133 GLN Chi-restraints excluded: chain z residue 217 LEU Chi-restraints excluded: chain z residue 234 VAL Chi-restraints excluded: chain z residue 250 VAL Chi-restraints excluded: chain z residue 257 THR Chi-restraints excluded: chain z residue 303 VAL Chi-restraints excluded: chain z residue 357 TYR Chi-restraints excluded: chain z residue 391 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1672 random chunks: chunk 986 optimal weight: 0.7980 chunk 1588 optimal weight: 2.9990 chunk 969 optimal weight: 1.9990 chunk 753 optimal weight: 6.9990 chunk 1103 optimal weight: 0.9980 chunk 1665 optimal weight: 0.0970 chunk 1533 optimal weight: 0.5980 chunk 1326 optimal weight: 0.7980 chunk 137 optimal weight: 0.6980 chunk 1024 optimal weight: 1.9990 chunk 813 optimal weight: 0.4980 overall best weight: 0.5378 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 4 319 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 128 ASN ** C 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 337 ASN ** S 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 334 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 48 ASN ** Y 348 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 11 GLN i 227 HIS j 18 ASN ** j 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 107 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 233 GLN j 249 ASN ** l 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 163 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6930 moved from start: 0.1790 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.069 136157 Z= 0.190 Angle : 0.601 12.321 184406 Z= 0.302 Chirality : 0.042 0.404 20341 Planarity : 0.004 0.104 24010 Dihedral : 7.990 176.054 18800 Min Nonbonded Distance : 1.891 Molprobity Statistics. All-atom Clashscore : 12.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.46 % Favored : 95.54 % Rotamer: Outliers : 2.33 % Allowed : 17.70 % Favored : 79.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.31 % 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: 16794 helix: 1.46 (0.06), residues: 8366 sheet: -0.54 (0.12), residues: 2106 loop : -1.79 (0.08), residues: 6322 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP 1 378 HIS 0.016 0.001 HIS i 227 PHE 0.040 0.001 PHE W 92 TYR 0.037 0.001 TYR V 25 ARG 0.023 0.000 ARG 0 318 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33588 Ramachandran restraints generated. 16794 Oldfield, 0 Emsley, 16794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33588 Ramachandran restraints generated. 16794 Oldfield, 0 Emsley, 16794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1983 residues out of total 14384 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 328 poor density : 1655 time to evaluate : 11.753 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: 1 406 TRP cc_start: 0.4612 (m-90) cc_final: 0.3632 (t60) REVERT: 6 66 MET cc_start: 0.7721 (ppp) cc_final: 0.7097 (ppp) REVERT: 6 175 VAL cc_start: 0.7211 (OUTLIER) cc_final: 0.6880 (m) REVERT: 6 200 MET cc_start: 0.8251 (mmm) cc_final: 0.7998 (mmm) REVERT: 7 2 ARG cc_start: 0.7857 (pmt170) cc_final: 0.7006 (ptt-90) REVERT: 7 224 TYR cc_start: 0.7573 (m-10) cc_final: 0.7371 (m-10) REVERT: 7 397 LEU cc_start: 0.7542 (mt) cc_final: 0.7240 (mt) REVERT: 7 423 GLU cc_start: 0.8214 (pp20) cc_final: 0.7639 (pp20) REVERT: 8 44 LEU cc_start: 0.8987 (OUTLIER) cc_final: 0.8670 (tt) REVERT: 8 73 MET cc_start: 0.8407 (mmp) cc_final: 0.8034 (mmt) REVERT: 8 163 MET cc_start: 0.6066 (tpp) cc_final: 0.5758 (tpp) REVERT: 8 197 ASP cc_start: 0.6444 (t0) cc_final: 0.6143 (t0) REVERT: 9 155 GLU cc_start: 0.8231 (tt0) cc_final: 0.7582 (tm-30) REVERT: 9 172 TYR cc_start: 0.7765 (OUTLIER) cc_final: 0.7389 (t80) REVERT: 9 203 MET cc_start: 0.8614 (mmp) cc_final: 0.8366 (mmp) REVERT: 9 254 GLU cc_start: 0.6785 (mm-30) cc_final: 0.6216 (mm-30) REVERT: 9 429 GLU cc_start: 0.6650 (tm-30) cc_final: 0.6341 (tm-30) REVERT: B 73 VAL cc_start: 0.5037 (t) cc_final: 0.4642 (t) REVERT: B 132 GLU cc_start: 0.7056 (mm-30) cc_final: 0.6831 (mt-10) REVERT: C 177 ASP cc_start: 0.7530 (t70) cc_final: 0.7012 (t0) REVERT: C 404 ASP cc_start: 0.8314 (OUTLIER) cc_final: 0.7840 (p0) REVERT: D 172 TYR cc_start: 0.7730 (OUTLIER) cc_final: 0.7498 (m-80) REVERT: D 217 LEU cc_start: 0.8834 (OUTLIER) cc_final: 0.8567 (tt) REVERT: D 413 MET cc_start: 0.8360 (mmp) cc_final: 0.8137 (mmm) REVERT: F 200 GLU cc_start: 0.6717 (mm-30) cc_final: 0.6425 (mm-30) REVERT: G 26 ASP cc_start: 0.7897 (t70) cc_final: 0.7624 (t0) REVERT: G 306 ARG cc_start: 0.7486 (ptp-170) cc_final: 0.7121 (ptp90) REVERT: H 24 TYR cc_start: 0.7671 (m-10) cc_final: 0.7193 (m-10) REVERT: H 172 TYR cc_start: 0.7188 (OUTLIER) cc_final: 0.6910 (t80) REVERT: H 284 GLU cc_start: 0.6877 (tm-30) cc_final: 0.6456 (tm-30) REVERT: H 377 MET cc_start: 0.7716 (tmm) cc_final: 0.7300 (tmm) REVERT: H 378 ILE cc_start: 0.8158 (OUTLIER) cc_final: 0.7797 (mt) REVERT: H 390 ARG cc_start: 0.7769 (tmm160) cc_final: 0.7469 (tmm160) REVERT: H 391 LEU cc_start: 0.7625 (tp) cc_final: 0.7235 (tp) REVERT: H 424 ASP cc_start: 0.7855 (t0) cc_final: 0.7497 (t0) REVERT: I 37 HIS cc_start: 0.7834 (m-70) cc_final: 0.7575 (m90) REVERT: I 134 GLN cc_start: 0.8254 (OUTLIER) cc_final: 0.7660 (pp30) REVERT: I 164 MET cc_start: 0.7469 (ptp) cc_final: 0.6843 (ptp) REVERT: I 325 GLU cc_start: 0.6592 (tp30) cc_final: 0.6186 (tp30) REVERT: I 329 GLN cc_start: 0.7741 (OUTLIER) cc_final: 0.7339 (tp40) REVERT: I 422 TYR cc_start: 0.8841 (OUTLIER) cc_final: 0.6612 (m-80) REVERT: J 155 GLU cc_start: 0.7466 (OUTLIER) cc_final: 0.7239 (pm20) REVERT: J 211 ASP cc_start: 0.8097 (t0) cc_final: 0.7719 (t0) REVERT: K 47 ILE cc_start: 0.8330 (tp) cc_final: 0.8086 (tt) REVERT: K 233 MET cc_start: 0.7684 (mtp) cc_final: 0.7457 (mtm) REVERT: K 406 MET cc_start: 0.6947 (mpp) cc_final: 0.6587 (mmm) REVERT: K 422 TYR cc_start: 0.8112 (OUTLIER) cc_final: 0.6437 (t80) REVERT: L 24 TYR cc_start: 0.7874 (m-10) cc_final: 0.7473 (m-10) REVERT: L 167 LEU cc_start: 0.8793 (OUTLIER) cc_final: 0.8492 (mm) REVERT: L 275 ILE cc_start: 0.8297 (OUTLIER) cc_final: 0.8061 (pt) REVERT: L 362 VAL cc_start: 0.8254 (OUTLIER) cc_final: 0.7980 (m) REVERT: O 169 VAL cc_start: 0.8657 (m) cc_final: 0.8415 (p) REVERT: O 198 GLU cc_start: 0.6745 (pm20) cc_final: 0.6482 (pm20) REVERT: O 307 HIS cc_start: 0.7127 (OUTLIER) cc_final: 0.6318 (m170) REVERT: P 123 ARG cc_start: 0.7006 (ttt180) cc_final: 0.6749 (ttm170) REVERT: P 132 LEU cc_start: 0.8942 (tp) cc_final: 0.8731 (tp) REVERT: P 198 THR cc_start: 0.8471 (m) cc_final: 0.8240 (t) REVERT: P 233 GLN cc_start: 0.7994 (mm110) cc_final: 0.7729 (mm-40) REVERT: P 259 LEU cc_start: 0.8512 (tp) cc_final: 0.8279 (tp) REVERT: P 353 CYS cc_start: 0.6985 (m) cc_final: 0.6729 (p) REVERT: P 377 MET cc_start: 0.7742 (tmm) cc_final: 0.7180 (tmm) REVERT: Q 55 THR cc_start: 0.7815 (OUTLIER) cc_final: 0.7545 (p) REVERT: Q 131 GLN cc_start: 0.5936 (tp-100) cc_final: 0.5603 (tp-100) REVERT: Q 197 ASP cc_start: 0.8094 (t0) cc_final: 0.7703 (t0) REVERT: Q 328 GLU cc_start: 0.7415 (pt0) cc_final: 0.7041 (pt0) REVERT: Q 385 PHE cc_start: 0.8700 (t80) cc_final: 0.8448 (t80) REVERT: R 172 TYR cc_start: 0.7910 (OUTLIER) cc_final: 0.7420 (m-10) REVERT: R 183 GLU cc_start: 0.6722 (pm20) cc_final: 0.6143 (pm20) REVERT: R 357 TYR cc_start: 0.7910 (m-80) cc_final: 0.7341 (m-80) REVERT: R 413 MET cc_start: 0.4650 (OUTLIER) cc_final: 0.4322 (mmp) REVERT: S 31 ASP cc_start: 0.7561 (p0) cc_final: 0.7047 (p0) REVERT: S 48 ASN cc_start: 0.8155 (p0) cc_final: 0.7955 (p0) REVERT: S 134 GLN cc_start: 0.8193 (OUTLIER) cc_final: 0.7148 (pp30) REVERT: S 168 SER cc_start: 0.8718 (m) cc_final: 0.8216 (p) REVERT: S 325 GLU cc_start: 0.6217 (mm-30) cc_final: 0.5993 (mm-30) REVERT: S 330 MET cc_start: 0.7725 (mmm) cc_final: 0.7525 (mtp) REVERT: T 18 ASN cc_start: 0.6465 (m-40) cc_final: 0.6231 (m-40) REVERT: T 431 ASP cc_start: 0.7930 (m-30) cc_final: 0.7546 (m-30) REVERT: W 164 MET cc_start: 0.7342 (tmm) cc_final: 0.6892 (tmm) REVERT: W 210 ILE cc_start: 0.8768 (OUTLIER) cc_final: 0.8266 (mp) REVERT: W 321 MET cc_start: 0.8255 (mpp) cc_final: 0.7861 (mmp) REVERT: W 363 MET cc_start: 0.8139 (mmm) cc_final: 0.7867 (mmm) REVERT: X 69 ASP cc_start: 0.7636 (t0) cc_final: 0.7411 (t0) REVERT: X 203 MET cc_start: 0.7507 (mmp) cc_final: 0.7190 (mmm) REVERT: X 218 ASP cc_start: 0.7164 (t70) cc_final: 0.6866 (t70) REVERT: X 268 MET cc_start: 0.8060 (OUTLIER) cc_final: 0.7655 (mmm) REVERT: X 275 ILE cc_start: 0.8755 (tt) cc_final: 0.8355 (mt) REVERT: X 377 MET cc_start: 0.8208 (tmm) cc_final: 0.7946 (tmm) REVERT: Y 21 TRP cc_start: 0.8020 (m100) cc_final: 0.7725 (m100) REVERT: Y 112 LEU cc_start: 0.8544 (tp) cc_final: 0.8159 (tt) REVERT: Y 210 ILE cc_start: 0.8286 (mt) cc_final: 0.8062 (tt) REVERT: Z 268 MET cc_start: 0.7501 (mpp) cc_final: 0.6995 (mpp) REVERT: d 25 ASP cc_start: 0.6428 (p0) cc_final: 0.6195 (p0) REVERT: d 28 THR cc_start: 0.7972 (p) cc_final: 0.7700 (p) REVERT: d 55 THR cc_start: 0.5081 (OUTLIER) cc_final: 0.4651 (p) REVERT: e 48 PHE cc_start: 0.7432 (OUTLIER) cc_final: 0.6701 (t80) REVERT: f 36 ILE cc_start: 0.6927 (OUTLIER) cc_final: 0.6710 (mt) REVERT: i 149 THR cc_start: 0.6823 (OUTLIER) cc_final: 0.6432 (m) REVERT: k 26 ASP cc_start: 0.7405 (m-30) cc_final: 0.7201 (t0) REVERT: k 212 PHE cc_start: 0.7168 (m-80) cc_final: 0.6963 (m-10) REVERT: k 236 ILE cc_start: 0.8443 (mm) cc_final: 0.8115 (mm) REVERT: l 53 GLU cc_start: 0.6648 (tm-30) cc_final: 0.5848 (tm-30) REVERT: l 139 ASP cc_start: 0.7922 (t70) cc_final: 0.7705 (t0) REVERT: m 177 TRP cc_start: 0.6375 (OUTLIER) cc_final: 0.4815 (t-100) REVERT: p 88 PHE cc_start: 0.3526 (p90) cc_final: 0.3235 (p90) REVERT: s 605 ASP cc_start: 0.8133 (t0) cc_final: 0.7906 (t0) REVERT: t 26 LEU cc_start: 0.8590 (tp) cc_final: 0.8378 (mp) REVERT: t 136 LEU cc_start: 0.7238 (OUTLIER) cc_final: 0.6668 (pp) REVERT: t 318 MET cc_start: 0.7185 (mpp) cc_final: 0.6848 (mpp) REVERT: y 406 MET cc_start: 0.6429 (tmm) cc_final: 0.6085 (tpp) REVERT: z 22 GLU cc_start: 0.8144 (pp20) cc_final: 0.7922 (pp20) REVERT: z 133 GLN cc_start: 0.7513 (OUTLIER) cc_final: 0.6956 (mt0) REVERT: z 203 MET cc_start: 0.7957 (mmt) cc_final: 0.7612 (mmm) outliers start: 328 outliers final: 276 residues processed: 1869 average time/residue: 1.0764 time to fit residues: 3601.3244 Evaluate side-chains 1930 residues out of total 14384 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 306 poor density : 1624 time to evaluate : 11.475 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 389 THR Chi-restraints excluded: chain 0 residue 405 LEU Chi-restraints excluded: chain 1 residue 370 ASP Chi-restraints excluded: chain 1 residue 404 LEU Chi-restraints excluded: chain 1 residue 663 ASP Chi-restraints excluded: chain 1 residue 681 TYR Chi-restraints excluded: chain 2 residue 280 HIS Chi-restraints excluded: chain 2 residue 331 LEU Chi-restraints excluded: chain 2 residue 373 TRP Chi-restraints excluded: chain 4 residue 377 LEU Chi-restraints excluded: chain 4 residue 401 ILE Chi-restraints excluded: chain 4 residue 433 LEU Chi-restraints excluded: chain 6 residue 103 LYS Chi-restraints excluded: chain 6 residue 114 ASP Chi-restraints excluded: chain 6 residue 175 VAL Chi-restraints excluded: chain 6 residue 178 THR Chi-restraints excluded: chain 6 residue 209 ASP Chi-restraints excluded: chain 6 residue 213 ARG Chi-restraints excluded: chain 6 residue 267 MET Chi-restraints excluded: chain 6 residue 284 LEU Chi-restraints excluded: chain 6 residue 330 MET Chi-restraints excluded: chain 6 residue 354 CYS Chi-restraints excluded: chain 7 residue 92 LEU Chi-restraints excluded: chain 7 residue 154 LEU Chi-restraints excluded: chain 7 residue 159 VAL Chi-restraints excluded: chain 7 residue 239 THR Chi-restraints excluded: chain 7 residue 275 ILE Chi-restraints excluded: chain 7 residue 301 MET Chi-restraints excluded: chain 7 residue 322 ASP Chi-restraints excluded: chain 7 residue 367 ASP Chi-restraints excluded: chain 7 residue 398 MET Chi-restraints excluded: chain 7 residue 435 VAL Chi-restraints excluded: chain 8 residue 44 LEU Chi-restraints excluded: chain 8 residue 113 ILE Chi-restraints excluded: chain 8 residue 166 THR Chi-restraints excluded: chain 8 residue 218 THR Chi-restraints excluded: chain 8 residue 419 VAL Chi-restraints excluded: chain 9 residue 62 VAL Chi-restraints excluded: chain 9 residue 68 LEU Chi-restraints excluded: chain 9 residue 69 ASP Chi-restraints excluded: chain 9 residue 136 LEU Chi-restraints excluded: chain 9 residue 172 TYR Chi-restraints excluded: chain 9 residue 226 ASN Chi-restraints excluded: chain 9 residue 367 ASP Chi-restraints excluded: chain 9 residue 378 ILE Chi-restraints excluded: chain 9 residue 391 LEU Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 78 TYR Chi-restraints excluded: chain A residue 93 GLU Chi-restraints excluded: chain A residue 95 HIS Chi-restraints excluded: chain A residue 209 THR Chi-restraints excluded: chain A residue 645 CYS Chi-restraints excluded: chain B residue 51 GLN Chi-restraints excluded: chain B residue 119 LEU Chi-restraints excluded: chain B residue 155 MET Chi-restraints excluded: chain B residue 208 LEU Chi-restraints excluded: chain B residue 592 ILE Chi-restraints excluded: chain B residue 691 LEU Chi-restraints excluded: chain B residue 696 LEU Chi-restraints excluded: chain B residue 711 LEU Chi-restraints excluded: chain C residue 5 VAL Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 175 VAL Chi-restraints excluded: chain C residue 295 ASP Chi-restraints excluded: chain C residue 316 LEU Chi-restraints excluded: chain C residue 404 ASP Chi-restraints excluded: chain D residue 4 VAL Chi-restraints excluded: chain D residue 56 THR Chi-restraints excluded: chain D residue 137 VAL Chi-restraints excluded: chain D residue 172 TYR Chi-restraints excluded: chain D residue 186 ASN Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 217 LEU Chi-restraints excluded: chain D residue 375 VAL Chi-restraints excluded: chain E residue 122 ASP Chi-restraints excluded: chain E residue 134 VAL Chi-restraints excluded: chain E residue 138 THR Chi-restraints excluded: chain E residue 154 PHE Chi-restraints excluded: chain F residue 143 ILE Chi-restraints excluded: chain F residue 178 LEU Chi-restraints excluded: chain G residue 92 PHE Chi-restraints excluded: chain G residue 176 SER Chi-restraints excluded: chain G residue 199 CYS Chi-restraints excluded: chain G residue 284 LEU Chi-restraints excluded: chain G residue 300 MET Chi-restraints excluded: chain G residue 312 THR Chi-restraints excluded: chain H residue 4 VAL Chi-restraints excluded: chain H residue 25 CYS Chi-restraints excluded: chain H residue 39 ASP Chi-restraints excluded: chain H residue 170 THR Chi-restraints excluded: chain H residue 172 TYR Chi-restraints excluded: chain H residue 182 VAL Chi-restraints excluded: chain H residue 375 VAL Chi-restraints excluded: chain H residue 378 ILE Chi-restraints excluded: chain H residue 413 MET Chi-restraints excluded: chain H residue 431 ASP Chi-restraints excluded: chain I residue 127 CYS Chi-restraints excluded: chain I residue 134 GLN Chi-restraints excluded: chain I residue 135 VAL Chi-restraints excluded: chain I residue 236 ILE Chi-restraints excluded: chain I residue 329 GLN Chi-restraints excluded: chain I residue 422 TYR Chi-restraints excluded: chain J residue 62 VAL Chi-restraints excluded: chain J residue 66 ILE Chi-restraints excluded: chain J residue 74 VAL Chi-restraints excluded: chain J residue 137 VAL Chi-restraints excluded: chain J residue 155 GLU Chi-restraints excluded: chain J residue 268 MET Chi-restraints excluded: chain J residue 357 TYR Chi-restraints excluded: chain J residue 361 THR Chi-restraints excluded: chain J residue 413 MET Chi-restraints excluded: chain J residue 431 ASP Chi-restraints excluded: chain K residue 24 VAL Chi-restraints excluded: chain K residue 37 HIS Chi-restraints excluded: chain K residue 91 VAL Chi-restraints excluded: chain K residue 120 VAL Chi-restraints excluded: chain K residue 199 CYS Chi-restraints excluded: chain K residue 202 LEU Chi-restraints excluded: chain K residue 285 THR Chi-restraints excluded: chain K residue 301 CYS Chi-restraints excluded: chain K residue 403 MET Chi-restraints excluded: chain K residue 422 TYR Chi-restraints excluded: chain L residue 42 ILE Chi-restraints excluded: chain L residue 50 ASN Chi-restraints excluded: chain L residue 110 ILE Chi-restraints excluded: chain L residue 137 VAL Chi-restraints excluded: chain L residue 149 LEU Chi-restraints excluded: chain L residue 167 LEU Chi-restraints excluded: chain L residue 172 TYR Chi-restraints excluded: chain L residue 179 THR Chi-restraints excluded: chain L residue 212 ILE Chi-restraints excluded: chain L residue 216 SER Chi-restraints excluded: chain L residue 250 VAL Chi-restraints excluded: chain L residue 275 ILE Chi-restraints excluded: chain L residue 323 VAL Chi-restraints excluded: chain L residue 362 VAL Chi-restraints excluded: chain L residue 375 VAL Chi-restraints excluded: chain L residue 379 SER Chi-restraints excluded: chain M residue 27 LEU Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 14 ASP Chi-restraints excluded: chain O residue 60 VAL Chi-restraints excluded: chain O residue 66 MET Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 113 ILE Chi-restraints excluded: chain O residue 307 HIS Chi-restraints excluded: chain O residue 323 THR Chi-restraints excluded: chain O residue 348 ASN Chi-restraints excluded: chain O residue 404 ASP Chi-restraints excluded: chain O residue 425 TYR Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 141 VAL Chi-restraints excluded: chain P residue 170 THR Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain P residue 172 TYR Chi-restraints excluded: chain P residue 191 THR Chi-restraints excluded: chain P residue 268 MET Chi-restraints excluded: chain P residue 284 GLU Chi-restraints excluded: chain P residue 324 VAL Chi-restraints excluded: chain P residue 363 VAL Chi-restraints excluded: chain Q residue 31 ASP Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 37 HIS Chi-restraints excluded: chain Q residue 55 THR Chi-restraints excluded: chain Q residue 135 VAL Chi-restraints excluded: chain Q residue 163 MET Chi-restraints excluded: chain Q residue 178 THR Chi-restraints excluded: chain Q residue 224 ASP Chi-restraints excluded: chain Q residue 239 CYS Chi-restraints excluded: chain Q residue 348 ASN Chi-restraints excluded: chain R residue 14 ILE Chi-restraints excluded: chain R residue 172 TYR Chi-restraints excluded: chain R residue 191 THR Chi-restraints excluded: chain R residue 313 MET Chi-restraints excluded: chain R residue 322 ASP Chi-restraints excluded: chain R residue 324 VAL Chi-restraints excluded: chain R residue 328 VAL Chi-restraints excluded: chain R residue 413 MET Chi-restraints excluded: chain S residue 91 VAL Chi-restraints excluded: chain S residue 113 ILE Chi-restraints excluded: chain S residue 134 GLN Chi-restraints excluded: chain S residue 155 ILE Chi-restraints excluded: chain S residue 169 VAL Chi-restraints excluded: chain S residue 178 THR Chi-restraints excluded: chain S residue 198 GLU Chi-restraints excluded: chain S residue 363 MET Chi-restraints excluded: chain S residue 374 ILE Chi-restraints excluded: chain T residue 80 THR Chi-restraints excluded: chain T residue 149 LEU Chi-restraints excluded: chain T residue 170 THR Chi-restraints excluded: chain T residue 223 THR Chi-restraints excluded: chain T residue 238 LEU Chi-restraints excluded: chain T residue 309 HIS Chi-restraints excluded: chain T residue 405 VAL Chi-restraints excluded: chain T residue 413 MET Chi-restraints excluded: chain W residue 66 MET Chi-restraints excluded: chain W residue 134 GLN Chi-restraints excluded: chain W residue 165 LEU Chi-restraints excluded: chain W residue 210 ILE Chi-restraints excluded: chain W residue 211 CYS Chi-restraints excluded: chain W residue 268 VAL Chi-restraints excluded: chain X residue 97 GLU Chi-restraints excluded: chain X residue 132 LEU Chi-restraints excluded: chain X residue 268 MET Chi-restraints excluded: chain X residue 305 CYS Chi-restraints excluded: chain X residue 363 VAL Chi-restraints excluded: chain X residue 367 ASP Chi-restraints excluded: chain X residue 398 MET Chi-restraints excluded: chain Y residue 5 VAL Chi-restraints excluded: chain Y residue 12 CYS Chi-restraints excluded: chain Y residue 42 LEU Chi-restraints excluded: chain Y residue 48 ASN Chi-restraints excluded: chain Y residue 165 LEU Chi-restraints excluded: chain Y residue 166 THR Chi-restraints excluded: chain Y residue 169 VAL Chi-restraints excluded: chain Y residue 172 SER Chi-restraints excluded: chain Y residue 203 ASP Chi-restraints excluded: chain Y residue 354 CYS Chi-restraints excluded: chain Z residue 82 THR Chi-restraints excluded: chain Z residue 238 LEU Chi-restraints excluded: chain Z residue 250 VAL Chi-restraints excluded: chain Z residue 349 THR Chi-restraints excluded: chain Z residue 367 ASP Chi-restraints excluded: chain a residue 44 ILE Chi-restraints excluded: chain a residue 48 PHE Chi-restraints excluded: chain b residue 36 ILE Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain d residue 55 THR Chi-restraints excluded: chain e residue 48 PHE Chi-restraints excluded: chain f residue 25 ASP Chi-restraints excluded: chain f residue 36 ILE Chi-restraints excluded: chain f residue 53 ASN Chi-restraints excluded: chain i residue 42 LEU Chi-restraints excluded: chain i residue 149 THR Chi-restraints excluded: chain i residue 165 LEU Chi-restraints excluded: chain i residue 227 HIS Chi-restraints excluded: chain i residue 258 ILE Chi-restraints excluded: chain i residue 342 VAL Chi-restraints excluded: chain j residue 26 LEU Chi-restraints excluded: chain j residue 65 CYS Chi-restraints excluded: chain j residue 145 THR Chi-restraints excluded: chain j residue 194 LEU Chi-restraints excluded: chain j residue 275 ILE Chi-restraints excluded: chain j residue 345 ASP Chi-restraints excluded: chain k residue 143 THR Chi-restraints excluded: chain k residue 179 VAL Chi-restraints excluded: chain k residue 192 LEU Chi-restraints excluded: chain k residue 203 ASP Chi-restraints excluded: chain k residue 221 THR Chi-restraints excluded: chain k residue 314 SER Chi-restraints excluded: chain k residue 356 ILE Chi-restraints excluded: chain k residue 422 TYR Chi-restraints excluded: chain l residue 132 LEU Chi-restraints excluded: chain l residue 174 VAL Chi-restraints excluded: chain l residue 241 LEU Chi-restraints excluded: chain l residue 245 LEU Chi-restraints excluded: chain l residue 254 GLU Chi-restraints excluded: chain l residue 327 LEU Chi-restraints excluded: chain l residue 328 GLN Chi-restraints excluded: chain m residue 88 TYR Chi-restraints excluded: chain m residue 166 MET Chi-restraints excluded: chain m residue 177 TRP Chi-restraints excluded: chain o residue 24 VAL Chi-restraints excluded: chain p residue 36 ILE Chi-restraints excluded: chain p residue 39 ASP Chi-restraints excluded: chain p residue 60 VAL Chi-restraints excluded: chain p residue 87 LEU Chi-restraints excluded: chain q residue 34 TYR Chi-restraints excluded: chain r residue 12 ASN Chi-restraints excluded: chain r residue 34 TYR Chi-restraints excluded: chain s residue 579 ASP Chi-restraints excluded: chain t residue 6 SER Chi-restraints excluded: chain t residue 136 LEU Chi-restraints excluded: chain t residue 172 TYR Chi-restraints excluded: chain t residue 275 ILE Chi-restraints excluded: chain t residue 328 VAL Chi-restraints excluded: chain u residue 107 LEU Chi-restraints excluded: chain u residue 181 ASP Chi-restraints excluded: chain u residue 246 ASP Chi-restraints excluded: chain u residue 251 THR Chi-restraints excluded: chain u residue 276 ILE Chi-restraints excluded: chain u residue 331 VAL Chi-restraints excluded: chain u residue 377 PHE Chi-restraints excluded: chain v residue 90 LEU Chi-restraints excluded: chain v residue 145 ILE Chi-restraints excluded: chain v residue 222 TYR Chi-restraints excluded: chain w residue 120 ILE Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 196 PHE Chi-restraints excluded: chain x residue 198 VAL Chi-restraints excluded: chain x residue 286 LEU Chi-restraints excluded: chain x residue 391 PHE Chi-restraints excluded: chain y residue 91 VAL Chi-restraints excluded: chain y residue 117 LEU Chi-restraints excluded: chain y residue 120 VAL Chi-restraints excluded: chain y residue 178 THR Chi-restraints excluded: chain y residue 247 ASN Chi-restraints excluded: chain y residue 352 SER Chi-restraints excluded: chain y residue 376 GLU Chi-restraints excluded: chain z residue 133 GLN Chi-restraints excluded: chain z residue 217 LEU Chi-restraints excluded: chain z residue 234 VAL Chi-restraints excluded: chain z residue 250 VAL Chi-restraints excluded: chain z residue 257 THR Chi-restraints excluded: chain z residue 303 VAL Chi-restraints excluded: chain z residue 357 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1672 random chunks: chunk 1053 optimal weight: 3.9990 chunk 1412 optimal weight: 4.9990 chunk 406 optimal weight: 3.9990 chunk 1223 optimal weight: 0.4980 chunk 195 optimal weight: 0.7980 chunk 368 optimal weight: 0.8980 chunk 1328 optimal weight: 0.8980 chunk 556 optimal weight: 0.5980 chunk 1364 optimal weight: 0.0670 chunk 168 optimal weight: 0.1980 chunk 244 optimal weight: 0.0770 overall best weight: 0.2876 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 4 319 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 293 ASN ** O 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 8 GLN ** Q 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 337 ASN ** S 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 334 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 348 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 227 HIS j 18 ASN ** j 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 107 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 233 GLN ** k 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 163 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3935 r_free = 0.3935 target = 0.095876 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3774 r_free = 0.3774 target = 0.087477 restraints weight = 380895.837| |-----------------------------------------------------------------------------| r_work (start): 0.3762 rms_B_bonded: 2.04 r_work: 0.3681 rms_B_bonded: 2.65 restraints_weight: 0.5000 r_work: 0.3579 rms_B_bonded: 4.63 restraints_weight: 0.2500 r_work (final): 0.3579 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7664 moved from start: 0.1903 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.059 136157 Z= 0.162 Angle : 0.595 13.484 184406 Z= 0.298 Chirality : 0.042 0.394 20341 Planarity : 0.004 0.092 24010 Dihedral : 7.909 176.468 18800 Min Nonbonded Distance : 1.921 Molprobity Statistics. All-atom Clashscore : 12.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.12 % Favored : 95.88 % Rotamer: Outliers : 2.07 % Allowed : 18.11 % Favored : 79.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.31 % 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: 16794 helix: 1.56 (0.06), residues: 8312 sheet: -0.53 (0.12), residues: 2068 loop : -1.67 (0.08), residues: 6414 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP k 397 HIS 0.015 0.001 HIS Q 105 PHE 0.041 0.001 PHE F 193 TYR 0.032 0.001 TYR V 25 ARG 0.023 0.000 ARG 0 333 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 52941.02 seconds wall clock time: 916 minutes 12.67 seconds (54972.67 seconds total)