Starting phenix.real_space_refine on Sat Dec 9 11:31:25 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j1b_5391/12_2023/3j1b_5391.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j1b_5391/12_2023/3j1b_5391.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j1b_5391/12_2023/3j1b_5391.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j1b_5391/12_2023/3j1b_5391.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j1b_5391/12_2023/3j1b_5391.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j1b_5391/12_2023/3j1b_5391.pdb" } resolution = 4.9 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 ------------------------------------------------------------------------------- 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= 1.248 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 256 5.16 5 C 39600 2.51 5 N 10768 2.21 5 O 12368 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 16": "NH1" <-> "NH2" Residue "A ARG 20": "NH1" <-> "NH2" Residue "A ARG 31": "NH1" <-> "NH2" Residue "A ARG 38": "NH1" <-> "NH2" Residue "A ASP 52": "OD1" <-> "OD2" Residue "A PHE 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 71": "OE1" <-> "OE2" Residue "A GLU 124": "OE1" <-> "OE2" Residue "A ASP 145": "OD1" <-> "OD2" Residue "A ARG 155": "NH1" <-> "NH2" Residue "A ASP 156": "OD1" <-> "OD2" Residue "A TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 175": "OE1" <-> "OE2" Residue "A GLU 193": "OE1" <-> "OE2" Residue "A TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 205": "OD1" <-> "OD2" Residue "A GLU 218": "OE1" <-> "OE2" Residue "A ASP 219": "OD1" <-> "OD2" Residue "A ARG 224": "NH1" <-> "NH2" Residue "A ASP 229": "OD1" <-> "OD2" Residue "A ARG 239": "NH1" <-> "NH2" Residue "A ARG 240": "NH1" <-> "NH2" Residue "A ASP 250": "OD1" <-> "OD2" Residue "A GLU 254": "OE1" <-> "OE2" Residue "A GLU 259": "OE1" <-> "OE2" Residue "A ASP 270": "OD1" <-> "OD2" Residue "A ASP 277": "OD1" <-> "OD2" Residue "A GLU 278": "OE1" <-> "OE2" Residue "A ASP 285": "OD1" <-> "OD2" Residue "A PHE 311": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 315": "NH1" <-> "NH2" Residue "A ARG 321": "NH1" <-> "NH2" Residue "A ARG 322": "NH1" <-> "NH2" Residue "A ARG 325": "NH1" <-> "NH2" Residue "A ASP 327": "OD1" <-> "OD2" Residue "A GLU 332": "OE1" <-> "OE2" Residue "A ARG 338": "NH1" <-> "NH2" Residue "A GLU 349": "OE1" <-> "OE2" Residue "A TYR 353": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 355": "OE1" <-> "OE2" Residue "A GLU 359": "OE1" <-> "OE2" Residue "A ARG 360": "NH1" <-> "NH2" Residue "A ARG 384": "NH1" <-> "NH2" Residue "A ASP 388": "OD1" <-> "OD2" Residue "A ASP 392": "OD1" <-> "OD2" Residue "A ARG 396": "NH1" <-> "NH2" Residue "A TYR 403": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 406": "NH1" <-> "NH2" Residue "A TYR 413": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 422": "OE1" <-> "OE2" Residue "A ARG 428": "NH1" <-> "NH2" Residue "A ARG 430": "NH1" <-> "NH2" Residue "A ARG 434": "NH1" <-> "NH2" Residue "A GLU 440": "OE1" <-> "OE2" Residue "A TYR 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 449": "OD1" <-> "OD2" Residue "A GLU 453": "OE1" <-> "OE2" Residue "A GLU 460": "OE1" <-> "OE2" Residue "A GLU 465": "OE1" <-> "OE2" Residue "A ASP 472": "OD1" <-> "OD2" Residue "A ARG 474": "NH1" <-> "NH2" Residue "A ARG 476": "NH1" <-> "NH2" Residue "A ASP 495": "OD1" <-> "OD2" Residue "A ASP 496": "OD1" <-> "OD2" Residue "A TYR 498": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 504": "OE1" <-> "OE2" Residue "A ARG 507": "NH1" <-> "NH2" Residue "A ARG 510": "NH1" <-> "NH2" Residue "A GLU 518": "OE1" <-> "OE2" Residue "B ARG 16": "NH1" <-> "NH2" Residue "B ARG 20": "NH1" <-> "NH2" Residue "B ASP 21": "OD1" <-> "OD2" Residue "B ARG 31": "NH1" <-> "NH2" Residue "B ARG 38": "NH1" <-> "NH2" Residue "B PHE 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 56": "OD1" <-> "OD2" Residue "B ASP 62": "OD1" <-> "OD2" Residue "B GLU 69": "OE1" <-> "OE2" Residue "B GLU 71": "OE1" <-> "OE2" Residue "B GLU 82": "OE1" <-> "OE2" Residue "B PHE 105": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 110": "OE1" <-> "OE2" Residue "B ASP 114": "OD1" <-> "OD2" Residue "B GLU 124": "OE1" <-> "OE2" Residue "B GLU 135": "OE1" <-> "OE2" Residue "B ARG 155": "NH1" <-> "NH2" Residue "B ASP 156": "OD1" <-> "OD2" Residue "B TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 175": "OE1" <-> "OE2" Residue "B ASP 182": "OD1" <-> "OD2" Residue "B ASP 205": "OD1" <-> "OD2" Residue "B ARG 224": "NH1" <-> "NH2" Residue "B ASP 229": "OD1" <-> "OD2" Residue "B GLU 231": "OE1" <-> "OE2" Residue "B ARG 239": "NH1" <-> "NH2" Residue "B ARG 240": "NH1" <-> "NH2" Residue "B ASP 250": "OD1" <-> "OD2" Residue "B GLU 254": "OE1" <-> "OE2" Residue "B GLU 256": "OE1" <-> "OE2" Residue "B ASP 270": "OD1" <-> "OD2" Residue "B GLU 278": "OE1" <-> "OE2" Residue "B GLU 279": "OE1" <-> "OE2" Residue "B ASP 305": "OD1" <-> "OD2" Residue "B ASP 306": "OD1" <-> "OD2" Residue "B ARG 315": "NH1" <-> "NH2" Residue "B ARG 321": "NH1" <-> "NH2" Residue "B ARG 322": "NH1" <-> "NH2" Residue "B ARG 325": "NH1" <-> "NH2" Residue "B ASP 327": "OD1" <-> "OD2" Residue "B ARG 338": "NH1" <-> "NH2" Residue "B GLU 349": "OE1" <-> "OE2" Residue "B GLU 359": "OE1" <-> "OE2" Residue "B ARG 360": "NH1" <-> "NH2" Residue "B GLU 371": "OE1" <-> "OE2" Residue "B ARG 384": "NH1" <-> "NH2" Residue "B ARG 396": "NH1" <-> "NH2" Residue "B ASP 400": "OD1" <-> "OD2" Residue "B ARG 406": "NH1" <-> "NH2" Residue "B GLU 411": "OE1" <-> "OE2" Residue "B GLU 422": "OE1" <-> "OE2" Residue "B GLU 424": "OE1" <-> "OE2" Residue "B ARG 428": "NH1" <-> "NH2" Residue "B ARG 430": "NH1" <-> "NH2" Residue "B ARG 434": "NH1" <-> "NH2" Residue "B TYR 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 449": "OD1" <-> "OD2" Residue "B GLU 453": "OE1" <-> "OE2" Residue "B ARG 474": "NH1" <-> "NH2" Residue "B ARG 476": "NH1" <-> "NH2" Residue "B ASP 487": "OD1" <-> "OD2" Residue "B ASP 495": "OD1" <-> "OD2" Residue "B ASP 496": "OD1" <-> "OD2" Residue "B TYR 498": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 504": "OE1" <-> "OE2" Residue "B ARG 507": "NH1" <-> "NH2" Residue "B ARG 510": "NH1" <-> "NH2" Residue "B GLU 518": "OE1" <-> "OE2" Residue "B ASP 527": "OD1" <-> "OD2" Residue "C ARG 16": "NH1" <-> "NH2" Residue "C ARG 20": "NH1" <-> "NH2" Residue "C ARG 31": "NH1" <-> "NH2" Residue "C GLU 35": "OE1" <-> "OE2" Residue "C ARG 38": "NH1" <-> "NH2" Residue "C ASP 52": "OD1" <-> "OD2" Residue "C PHE 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 56": "OD1" <-> "OD2" Residue "C GLU 69": "OE1" <-> "OE2" Residue "C ASP 88": "OD1" <-> "OD2" Residue "C GLU 90": "OE1" <-> "OE2" Residue "C PHE 105": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 110": "OE1" <-> "OE2" Residue "C GLU 124": "OE1" <-> "OE2" Residue "C GLU 135": "OE1" <-> "OE2" Residue "C ASP 145": "OD1" <-> "OD2" Residue "C ARG 155": "NH1" <-> "NH2" Residue "C GLU 173": "OE1" <-> "OE2" Residue "C ASP 197": "OD1" <-> "OD2" Residue "C TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 205": "OD1" <-> "OD2" Residue "C GLU 218": "OE1" <-> "OE2" Residue "C ASP 219": "OD1" <-> "OD2" Residue "C ARG 224": "NH1" <-> "NH2" Residue "C ASP 229": "OD1" <-> "OD2" Residue "C GLU 231": "OE1" <-> "OE2" Residue "C ARG 239": "NH1" <-> "NH2" Residue "C ARG 240": "NH1" <-> "NH2" Residue "C GLU 242": "OE1" <-> "OE2" Residue "C GLU 256": "OE1" <-> "OE2" Residue "C ASP 277": "OD1" <-> "OD2" Residue "C TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 285": "OD1" <-> "OD2" Residue "C ASP 306": "OD1" <-> "OD2" Residue "C PHE 311": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 315": "NH1" <-> "NH2" Residue "C ARG 321": "NH1" <-> "NH2" Residue "C ARG 322": "NH1" <-> "NH2" Residue "C ARG 325": "NH1" <-> "NH2" Residue "C GLU 332": "OE1" <-> "OE2" Residue "C ARG 338": "NH1" <-> "NH2" Residue "C GLU 349": "OE1" <-> "OE2" Residue "C TYR 353": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 355": "OE1" <-> "OE2" Residue "C GLU 358": "OE1" <-> "OE2" Residue "C GLU 359": "OE1" <-> "OE2" Residue "C ARG 360": "NH1" <-> "NH2" Residue "C ASP 365": "OD1" <-> "OD2" Residue "C GLU 371": "OE1" <-> "OE2" Residue "C ARG 384": "NH1" <-> "NH2" Residue "C GLU 393": "OE1" <-> "OE2" Residue "C GLU 395": "OE1" <-> "OE2" Residue "C ARG 396": "NH1" <-> "NH2" Residue "C ASP 400": "OD1" <-> "OD2" Residue "C ARG 406": "NH1" <-> "NH2" Residue "C GLU 411": "OE1" <-> "OE2" Residue "C TYR 413": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 422": "OE1" <-> "OE2" Residue "C ARG 430": "NH1" <-> "NH2" Residue "C ARG 434": "NH1" <-> "NH2" Residue "C GLU 440": "OE1" <-> "OE2" Residue "C TYR 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 449": "OD1" <-> "OD2" Residue "C GLU 465": "OE1" <-> "OE2" Residue "C ASP 472": "OD1" <-> "OD2" Residue "C ARG 474": "NH1" <-> "NH2" Residue "C ARG 476": "NH1" <-> "NH2" Residue "C ASP 487": "OD1" <-> "OD2" Residue "C ASP 495": "OD1" <-> "OD2" Residue "C ASP 496": "OD1" <-> "OD2" Residue "C TYR 498": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 504": "OE1" <-> "OE2" Residue "C ARG 507": "NH1" <-> "NH2" Residue "D ARG 16": "NH1" <-> "NH2" Residue "D ARG 20": "NH1" <-> "NH2" Residue "D ARG 31": "NH1" <-> "NH2" Residue "D GLU 35": "OE1" <-> "OE2" Residue "D ARG 38": "NH1" <-> "NH2" Residue "D ASP 47": "OD1" <-> "OD2" Residue "D ASP 52": "OD1" <-> "OD2" Residue "D PHE 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 62": "OD1" <-> "OD2" Residue "D GLU 107": "OE1" <-> "OE2" Residue "D GLU 110": "OE1" <-> "OE2" Residue "D ASP 114": "OD1" <-> "OD2" Residue "D GLU 124": "OE1" <-> "OE2" Residue "D GLU 135": "OE1" <-> "OE2" Residue "D ASP 145": "OD1" <-> "OD2" Residue "D ASP 148": "OD1" <-> "OD2" Residue "D ARG 155": "NH1" <-> "NH2" Residue "D ASP 156": "OD1" <-> "OD2" Residue "D GLU 173": "OE1" <-> "OE2" Residue "D GLU 175": "OE1" <-> "OE2" Residue "D GLU 176": "OE1" <-> "OE2" Residue "D ASP 182": "OD1" <-> "OD2" Residue "D ASP 186": "OD1" <-> "OD2" Residue "D GLU 193": "OE1" <-> "OE2" Residue "D ASP 210": "OD1" <-> "OD2" Residue "D ARG 224": "NH1" <-> "NH2" Residue "D GLU 231": "OE1" <-> "OE2" Residue "D ARG 239": "NH1" <-> "NH2" Residue "D ARG 240": "NH1" <-> "NH2" Residue "D GLU 242": "OE1" <-> "OE2" Residue "D ASP 250": "OD1" <-> "OD2" Residue "D GLU 254": "OE1" <-> "OE2" Residue "D GLU 256": "OE1" <-> "OE2" Residue "D ASP 270": "OD1" <-> "OD2" Residue "D ASP 285": "OD1" <-> "OD2" Residue "D ASP 305": "OD1" <-> "OD2" Residue "D ARG 315": "NH1" <-> "NH2" Residue "D ARG 321": "NH1" <-> "NH2" Residue "D ARG 322": "NH1" <-> "NH2" Residue "D ARG 325": "NH1" <-> "NH2" Residue "D GLU 329": "OE1" <-> "OE2" Residue "D ARG 338": "NH1" <-> "NH2" Residue "D ASP 345": "OD1" <-> "OD2" Residue "D GLU 349": "OE1" <-> "OE2" Residue "D ASP 350": "OD1" <-> "OD2" Residue "D TYR 353": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 355": "OE1" <-> "OE2" Residue "D GLU 358": "OE1" <-> "OE2" Residue "D GLU 359": "OE1" <-> "OE2" Residue "D ARG 360": "NH1" <-> "NH2" Residue "D GLU 371": "OE1" <-> "OE2" Residue "D ARG 384": "NH1" <-> "NH2" Residue "D GLU 395": "OE1" <-> "OE2" Residue "D ARG 396": "NH1" <-> "NH2" Residue "D ARG 406": "NH1" <-> "NH2" Residue "D GLU 422": "OE1" <-> "OE2" Residue "D GLU 424": "OE1" <-> "OE2" Residue "D ARG 428": "NH1" <-> "NH2" Residue "D ARG 430": "NH1" <-> "NH2" Residue "D GLU 431": "OE1" <-> "OE2" Residue "D ARG 434": "NH1" <-> "NH2" Residue "D TYR 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 452": "OE1" <-> "OE2" Residue "D GLU 465": "OE1" <-> "OE2" Residue "D ASP 472": "OD1" <-> "OD2" Residue "D ARG 474": "NH1" <-> "NH2" Residue "D ARG 476": "NH1" <-> "NH2" Residue "D ASP 495": "OD1" <-> "OD2" Residue "D ASP 496": "OD1" <-> "OD2" Residue "D TYR 498": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 507": "NH1" <-> "NH2" Residue "D ARG 510": "NH1" <-> "NH2" Residue "D ASP 528": "OD1" <-> "OD2" Residue "E ARG 16": "NH1" <-> "NH2" Residue "E ARG 20": "NH1" <-> "NH2" Residue "E ARG 31": "NH1" <-> "NH2" Residue "E GLU 35": "OE1" <-> "OE2" Residue "E ARG 38": "NH1" <-> "NH2" Residue "E ASP 47": "OD1" <-> "OD2" Residue "E PHE 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 62": "OD1" <-> "OD2" Residue "E GLU 71": "OE1" <-> "OE2" Residue "E GLU 82": "OE1" <-> "OE2" Residue "E ASP 88": "OD1" <-> "OD2" Residue "E GLU 107": "OE1" <-> "OE2" Residue "E ASP 114": "OD1" <-> "OD2" Residue "E ASP 145": "OD1" <-> "OD2" Residue "E ARG 155": "NH1" <-> "NH2" Residue "E ASP 156": "OD1" <-> "OD2" Residue "E PHE 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 175": "OE1" <-> "OE2" Residue "E ASP 182": "OD1" <-> "OD2" Residue "E GLU 193": "OE1" <-> "OE2" Residue "E TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 224": "NH1" <-> "NH2" Residue "E ASP 229": "OD1" <-> "OD2" Residue "E GLU 231": "OE1" <-> "OE2" Residue "E ARG 239": "NH1" <-> "NH2" Residue "E ARG 240": "NH1" <-> "NH2" Residue "E GLU 242": "OE1" <-> "OE2" Residue "E ASP 250": "OD1" <-> "OD2" Residue "E GLU 259": "OE1" <-> "OE2" Residue "E ASP 270": "OD1" <-> "OD2" Residue "E GLU 278": "OE1" <-> "OE2" Residue "E ASP 285": "OD1" <-> "OD2" Residue "E ASP 306": "OD1" <-> "OD2" Residue "E ARG 315": "NH1" <-> "NH2" Residue "E ARG 321": "NH1" <-> "NH2" Residue "E ARG 322": "NH1" <-> "NH2" Residue "E ARG 325": "NH1" <-> "NH2" Residue "E ASP 327": "OD1" <-> "OD2" Residue "E ARG 338": "NH1" <-> "NH2" Residue "E ARG 360": "NH1" <-> "NH2" Residue "E ASP 365": "OD1" <-> "OD2" Residue "E ARG 384": "NH1" <-> "NH2" Residue "E ASP 388": "OD1" <-> "OD2" Residue "E GLU 395": "OE1" <-> "OE2" Residue "E ARG 396": "NH1" <-> "NH2" Residue "E TYR 403": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 406": "NH1" <-> "NH2" Residue "E GLU 422": "OE1" <-> "OE2" Residue "E ARG 428": "NH1" <-> "NH2" Residue "E ARG 430": "NH1" <-> "NH2" Residue "E GLU 431": "OE1" <-> "OE2" Residue "E ARG 434": "NH1" <-> "NH2" Residue "E GLU 445": "OE1" <-> "OE2" Residue "E TYR 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 453": "OE1" <-> "OE2" Residue "E GLU 465": "OE1" <-> "OE2" Residue "E ARG 474": "NH1" <-> "NH2" Residue "E ARG 476": "NH1" <-> "NH2" Residue "E GLU 504": "OE1" <-> "OE2" Residue "E ARG 507": "NH1" <-> "NH2" Residue "E ARG 510": "NH1" <-> "NH2" Residue "F ARG 16": "NH1" <-> "NH2" Residue "F ARG 20": "NH1" <-> "NH2" Residue "F ARG 31": "NH1" <-> "NH2" Residue "F ARG 38": "NH1" <-> "NH2" Residue "F ASP 52": "OD1" <-> "OD2" Residue "F PHE 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 56": "OD1" <-> "OD2" Residue "F ASP 62": "OD1" <-> "OD2" Residue "F GLU 69": "OE1" <-> "OE2" Residue "F GLU 71": "OE1" <-> "OE2" Residue "F GLU 82": "OE1" <-> "OE2" Residue "F GLU 90": "OE1" <-> "OE2" Residue "F ASP 93": "OD1" <-> "OD2" Residue "F PHE 105": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 107": "OE1" <-> "OE2" Residue "F GLU 135": "OE1" <-> "OE2" Residue "F ARG 155": "NH1" <-> "NH2" Residue "F TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 182": "OD1" <-> "OD2" Residue "F ASP 186": "OD1" <-> "OD2" Residue "F TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 205": "OD1" <-> "OD2" Residue "F ASP 210": "OD1" <-> "OD2" Residue "F ARG 224": "NH1" <-> "NH2" Residue "F ARG 239": "NH1" <-> "NH2" Residue "F ARG 240": "NH1" <-> "NH2" Residue "F GLU 242": "OE1" <-> "OE2" Residue "F ASP 250": "OD1" <-> "OD2" Residue "F GLU 254": "OE1" <-> "OE2" Residue "F GLU 256": "OE1" <-> "OE2" Residue "F GLU 259": "OE1" <-> "OE2" Residue "F ASP 270": "OD1" <-> "OD2" Residue "F ASP 277": "OD1" <-> "OD2" Residue "F GLU 278": "OE1" <-> "OE2" Residue "F ASP 285": "OD1" <-> "OD2" Residue "F ASP 288": "OD1" <-> "OD2" Residue "F ASP 305": "OD1" <-> "OD2" Residue "F PHE 311": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 315": "NH1" <-> "NH2" Residue "F ARG 321": "NH1" <-> "NH2" Residue "F ARG 322": "NH1" <-> "NH2" Residue "F ARG 325": "NH1" <-> "NH2" Residue "F GLU 329": "OE1" <-> "OE2" Residue "F GLU 332": "OE1" <-> "OE2" Residue "F ARG 338": "NH1" <-> "NH2" Residue "F GLU 349": "OE1" <-> "OE2" Residue "F ASP 350": "OD1" <-> "OD2" Residue "F GLU 359": "OE1" <-> "OE2" Residue "F ARG 360": "NH1" <-> "NH2" Residue "F ASP 365": "OD1" <-> "OD2" Residue "F ARG 384": "NH1" <-> "NH2" Residue "F GLU 395": "OE1" <-> "OE2" Residue "F ARG 396": "NH1" <-> "NH2" Residue "F TYR 403": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 406": "NH1" <-> "NH2" Residue "F GLU 411": "OE1" <-> "OE2" Residue "F GLU 422": "OE1" <-> "OE2" Residue "F ARG 428": "NH1" <-> "NH2" Residue "F ARG 430": "NH1" <-> "NH2" Residue "F GLU 431": "OE1" <-> "OE2" Residue "F ARG 434": "NH1" <-> "NH2" Residue "F TYR 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 453": "OE1" <-> "OE2" Residue "F ARG 474": "NH1" <-> "NH2" Residue "F ARG 476": "NH1" <-> "NH2" Residue "F ASP 496": "OD1" <-> "OD2" Residue "F GLU 504": "OE1" <-> "OE2" Residue "F ARG 507": "NH1" <-> "NH2" Residue "F ARG 510": "NH1" <-> "NH2" Residue "F ASP 528": "OD1" <-> "OD2" Residue "G ARG 16": "NH1" <-> "NH2" Residue "G ARG 20": "NH1" <-> "NH2" Residue "G ARG 31": "NH1" <-> "NH2" Residue "G GLU 35": "OE1" <-> "OE2" Residue "G ARG 38": "NH1" <-> "NH2" Residue "G ASP 47": "OD1" <-> "OD2" Residue "G PHE 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 69": "OE1" <-> "OE2" Residue "G PHE 105": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 135": "OE1" <-> "OE2" Residue "G ARG 155": "NH1" <-> "NH2" Residue "G GLU 173": "OE1" <-> "OE2" Residue "G GLU 175": "OE1" <-> "OE2" Residue "G GLU 176": "OE1" <-> "OE2" Residue "G GLU 193": "OE1" <-> "OE2" Residue "G ASP 197": "OD1" <-> "OD2" Residue "G GLU 218": "OE1" <-> "OE2" Residue "G ARG 224": "NH1" <-> "NH2" Residue "G ARG 239": "NH1" <-> "NH2" Residue "G ARG 240": "NH1" <-> "NH2" Residue "G GLU 242": "OE1" <-> "OE2" Residue "G ASP 250": "OD1" <-> "OD2" Residue "G GLU 254": "OE1" <-> "OE2" Residue "G GLU 278": "OE1" <-> "OE2" Residue "G ASP 285": "OD1" <-> "OD2" Residue "G ASP 305": "OD1" <-> "OD2" Residue "G PHE 311": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 315": "NH1" <-> "NH2" Residue "G ARG 321": "NH1" <-> "NH2" Residue "G ARG 322": "NH1" <-> "NH2" Residue "G ARG 325": "NH1" <-> "NH2" Residue "G GLU 329": "OE1" <-> "OE2" Residue "G GLU 332": "OE1" <-> "OE2" Residue "G ARG 338": "NH1" <-> "NH2" Residue "G ASP 350": "OD1" <-> "OD2" Residue "G TYR 353": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 355": "OE1" <-> "OE2" Residue "G ARG 360": "NH1" <-> "NH2" Residue "G ASP 365": "OD1" <-> "OD2" Residue "G GLU 371": "OE1" <-> "OE2" Residue "G ARG 384": "NH1" <-> "NH2" Residue "G ASP 388": "OD1" <-> "OD2" Residue "G GLU 393": "OE1" <-> "OE2" Residue "G ARG 396": "NH1" <-> "NH2" Residue "G ASP 400": "OD1" <-> "OD2" Residue "G ARG 406": "NH1" <-> "NH2" Residue "G GLU 411": "OE1" <-> "OE2" Residue "G TYR 413": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 424": "OE1" <-> "OE2" Residue "G ARG 428": "NH1" <-> "NH2" Residue "G ARG 430": "NH1" <-> "NH2" Residue "G ARG 434": "NH1" <-> "NH2" Residue "G GLU 440": "OE1" <-> "OE2" Residue "G GLU 445": "OE1" <-> "OE2" Residue "G TYR 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 453": "OE1" <-> "OE2" Residue "G GLU 460": "OE1" <-> "OE2" Residue "G ASP 472": "OD1" <-> "OD2" Residue "G ARG 474": "NH1" <-> "NH2" Residue "G ARG 476": "NH1" <-> "NH2" Residue "G ASP 487": "OD1" <-> "OD2" Residue "G ARG 507": "NH1" <-> "NH2" Residue "G ARG 510": "NH1" <-> "NH2" Residue "G GLU 518": "OE1" <-> "OE2" Residue "G ASP 528": "OD1" <-> "OD2" Residue "H ARG 16": "NH1" <-> "NH2" Residue "H ARG 20": "NH1" <-> "NH2" Residue "H ARG 31": "NH1" <-> "NH2" Residue "H GLU 35": "OE1" <-> "OE2" Residue "H ARG 38": "NH1" <-> "NH2" Residue "H ASP 56": "OD1" <-> "OD2" Residue "H ASP 62": "OD1" <-> "OD2" Residue "H GLU 71": "OE1" <-> "OE2" Residue "H GLU 107": "OE1" <-> "OE2" Residue "H GLU 110": "OE1" <-> "OE2" Residue "H ASP 148": "OD1" <-> "OD2" Residue "H ARG 155": "NH1" <-> "NH2" Residue "H TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 186": "OD1" <-> "OD2" Residue "H TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 205": "OD1" <-> "OD2" Residue "H ASP 210": "OD1" <-> "OD2" Residue "H ASP 219": "OD1" <-> "OD2" Residue "H ARG 224": "NH1" <-> "NH2" Residue "H ASP 229": "OD1" <-> "OD2" Residue "H GLU 231": "OE1" <-> "OE2" Residue "H ARG 239": "NH1" <-> "NH2" Residue "H ARG 240": "NH1" <-> "NH2" Residue "H ASP 250": "OD1" <-> "OD2" Residue "H GLU 256": "OE1" <-> "OE2" Residue "H ASP 270": "OD1" <-> "OD2" Residue "H GLU 278": "OE1" <-> "OE2" Residue "H ASP 305": "OD1" <-> "OD2" Residue "H ASP 306": "OD1" <-> "OD2" Residue "H PHE 311": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 315": "NH1" <-> "NH2" Residue "H ARG 321": "NH1" <-> "NH2" Residue "H ARG 322": "NH1" <-> "NH2" Residue "H ARG 325": "NH1" <-> "NH2" Residue "H GLU 329": "OE1" <-> "OE2" Residue "H GLU 332": "OE1" <-> "OE2" Residue "H ARG 338": "NH1" <-> "NH2" Residue "H GLU 349": "OE1" <-> "OE2" Residue "H TYR 353": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 360": "NH1" <-> "NH2" Residue "H ASP 365": "OD1" <-> "OD2" Residue "H ARG 384": "NH1" <-> "NH2" Residue "H ASP 388": "OD1" <-> "OD2" Residue "H ASP 392": "OD1" <-> "OD2" Residue "H ARG 396": "NH1" <-> "NH2" Residue "H ASP 400": "OD1" <-> "OD2" Residue "H ARG 406": "NH1" <-> "NH2" Residue "H GLU 411": "OE1" <-> "OE2" Residue "H GLU 422": "OE1" <-> "OE2" Residue "H GLU 424": "OE1" <-> "OE2" Residue "H ARG 428": "NH1" <-> "NH2" Residue "H ARG 430": "NH1" <-> "NH2" Residue "H ARG 434": "NH1" <-> "NH2" Residue "H GLU 440": "OE1" <-> "OE2" Residue "H GLU 445": "OE1" <-> "OE2" Residue "H TYR 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 474": "NH1" <-> "NH2" Residue "H ARG 476": "NH1" <-> "NH2" Residue "H ASP 495": "OD1" <-> "OD2" Residue "H ASP 496": "OD1" <-> "OD2" Residue "H ARG 507": "NH1" <-> "NH2" Residue "H ARG 510": "NH1" <-> "NH2" Residue "H ASP 527": "OD1" <-> "OD2" Residue "H ASP 528": "OD1" <-> "OD2" Residue "I ARG 16": "NH1" <-> "NH2" Residue "I ARG 20": "NH1" <-> "NH2" Residue "I ARG 31": "NH1" <-> "NH2" Residue "I ARG 38": "NH1" <-> "NH2" Residue "I PHE 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 62": "OD1" <-> "OD2" Residue "I GLU 69": "OE1" <-> "OE2" Residue "I GLU 71": "OE1" <-> "OE2" Residue "I ASP 88": "OD1" <-> "OD2" Residue "I GLU 90": "OE1" <-> "OE2" Residue "I ASP 93": "OD1" <-> "OD2" Residue "I PHE 105": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 110": "OE1" <-> "OE2" Residue "I GLU 124": "OE1" <-> "OE2" Residue "I ASP 145": "OD1" <-> "OD2" Residue "I ASP 148": "OD1" <-> "OD2" Residue "I ARG 155": "NH1" <-> "NH2" Residue "I PHE 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 175": "OE1" <-> "OE2" Residue "I ASP 182": "OD1" <-> "OD2" Residue "I ASP 186": "OD1" <-> "OD2" Residue "I GLU 193": "OE1" <-> "OE2" Residue "I ASP 219": "OD1" <-> "OD2" Residue "I ARG 224": "NH1" <-> "NH2" Residue "I GLU 231": "OE1" <-> "OE2" Residue "I ARG 239": "NH1" <-> "NH2" Residue "I ARG 240": "NH1" <-> "NH2" Residue "I GLU 259": "OE1" <-> "OE2" Residue "I PHE 275": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 311": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 315": "NH1" <-> "NH2" Residue "I ARG 321": "NH1" <-> "NH2" Residue "I ARG 322": "NH1" <-> "NH2" Residue "I ARG 325": "NH1" <-> "NH2" Residue "I GLU 329": "OE1" <-> "OE2" Residue "I ARG 338": "NH1" <-> "NH2" Residue "I ASP 345": "OD1" <-> "OD2" Residue "I GLU 349": "OE1" <-> "OE2" Residue "I TYR 353": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 355": "OE1" <-> "OE2" Residue "I GLU 359": "OE1" <-> "OE2" Residue "I ARG 360": "NH1" <-> "NH2" Residue "I ASP 365": "OD1" <-> "OD2" Residue "I GLU 371": "OE1" <-> "OE2" Residue "I ARG 384": "NH1" <-> "NH2" Residue "I ASP 392": "OD1" <-> "OD2" Residue "I GLU 395": "OE1" <-> "OE2" Residue "I ARG 396": "NH1" <-> "NH2" Residue "I ASP 400": "OD1" <-> "OD2" Residue "I TYR 403": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 406": "NH1" <-> "NH2" Residue "I GLU 411": "OE1" <-> "OE2" Residue "I GLU 422": "OE1" <-> "OE2" Residue "I ARG 428": "NH1" <-> "NH2" Residue "I ARG 430": "NH1" <-> "NH2" Residue "I ARG 434": "NH1" <-> "NH2" Residue "I GLU 440": "OE1" <-> "OE2" Residue "I GLU 445": "OE1" <-> "OE2" Residue "I TYR 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 452": "OE1" <-> "OE2" Residue "I GLU 453": "OE1" <-> "OE2" Residue "I GLU 460": "OE1" <-> "OE2" Residue "I ASP 472": "OD1" <-> "OD2" Residue "I ARG 474": "NH1" <-> "NH2" Residue "I ARG 476": "NH1" <-> "NH2" Residue "I ASP 487": "OD1" <-> "OD2" Residue "I ASP 495": "OD1" <-> "OD2" Residue "I ASP 496": "OD1" <-> "OD2" Residue "I ARG 507": "NH1" <-> "NH2" Residue "I ARG 510": "NH1" <-> "NH2" Residue "I GLU 518": "OE1" <-> "OE2" Residue "J ARG 16": "NH1" <-> "NH2" Residue "J ARG 20": "NH1" <-> "NH2" Residue "J ARG 31": "NH1" <-> "NH2" Residue "J ARG 38": "NH1" <-> "NH2" Residue "J ASP 47": "OD1" <-> "OD2" Residue "J ASP 52": "OD1" <-> "OD2" Residue "J GLU 69": "OE1" <-> "OE2" Residue "J PHE 105": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 107": "OE1" <-> "OE2" Residue "J GLU 110": "OE1" <-> "OE2" Residue "J ASP 114": "OD1" <-> "OD2" Residue "J GLU 135": "OE1" <-> "OE2" Residue "J ASP 145": "OD1" <-> "OD2" Residue "J ASP 148": "OD1" <-> "OD2" Residue "J ARG 155": "NH1" <-> "NH2" Residue "J ASP 156": "OD1" <-> "OD2" Residue "J GLU 173": "OE1" <-> "OE2" Residue "J ASP 182": "OD1" <-> "OD2" Residue "J ASP 186": "OD1" <-> "OD2" Residue "J TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 205": "OD1" <-> "OD2" Residue "J ASP 210": "OD1" <-> "OD2" Residue "J ASP 219": "OD1" <-> "OD2" Residue "J ARG 224": "NH1" <-> "NH2" Residue "J ARG 239": "NH1" <-> "NH2" Residue "J ARG 240": "NH1" <-> "NH2" Residue "J ASP 250": "OD1" <-> "OD2" Residue "J GLU 256": "OE1" <-> "OE2" Residue "J ASP 270": "OD1" <-> "OD2" Residue "J ASP 277": "OD1" <-> "OD2" Residue "J GLU 279": "OE1" <-> "OE2" Residue "J TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 288": "OD1" <-> "OD2" Residue "J ASP 305": "OD1" <-> "OD2" Residue "J ARG 315": "NH1" <-> "NH2" Residue "J ARG 321": "NH1" <-> "NH2" Residue "J ARG 322": "NH1" <-> "NH2" Residue "J ARG 325": "NH1" <-> "NH2" Residue "J ASP 327": "OD1" <-> "OD2" Residue "J GLU 329": "OE1" <-> "OE2" Residue "J GLU 332": "OE1" <-> "OE2" Residue "J ARG 338": "NH1" <-> "NH2" Residue "J ASP 345": "OD1" <-> "OD2" Residue "J TYR 353": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 355": "OE1" <-> "OE2" Residue "J GLU 358": "OE1" <-> "OE2" Residue "J GLU 359": "OE1" <-> "OE2" Residue "J ARG 360": "NH1" <-> "NH2" Residue "J GLU 371": "OE1" <-> "OE2" Residue "J ARG 384": "NH1" <-> "NH2" Residue "J GLU 393": "OE1" <-> "OE2" Residue "J GLU 395": "OE1" <-> "OE2" Residue "J ARG 396": "NH1" <-> "NH2" Residue "J ASP 400": "OD1" <-> "OD2" Residue "J TYR 403": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 406": "NH1" <-> "NH2" Residue "J GLU 422": "OE1" <-> "OE2" Residue "J ARG 428": "NH1" <-> "NH2" Residue "J ARG 430": "NH1" <-> "NH2" Residue "J ARG 434": "NH1" <-> "NH2" Residue "J GLU 440": "OE1" <-> "OE2" Residue "J GLU 445": "OE1" <-> "OE2" Residue "J TYR 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 449": "OD1" <-> "OD2" Residue "J GLU 452": "OE1" <-> "OE2" Residue "J GLU 465": "OE1" <-> "OE2" Residue "J ASP 472": "OD1" <-> "OD2" Residue "J ARG 474": "NH1" <-> "NH2" Residue "J ARG 476": "NH1" <-> "NH2" Residue "J ASP 487": "OD1" <-> "OD2" Residue "J ARG 507": "NH1" <-> "NH2" Residue "J ARG 510": "NH1" <-> "NH2" Residue "J ASP 528": "OD1" <-> "OD2" Residue "K ARG 16": "NH1" <-> "NH2" Residue "K ARG 20": "NH1" <-> "NH2" Residue "K ARG 31": "NH1" <-> "NH2" Residue "K ARG 38": "NH1" <-> "NH2" Residue "K ASP 47": "OD1" <-> "OD2" Residue "K ASP 52": "OD1" <-> "OD2" Residue "K PHE 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 56": "OD1" <-> "OD2" Residue "K ASP 62": "OD1" <-> "OD2" Residue "K GLU 69": "OE1" <-> "OE2" Residue "K GLU 71": "OE1" <-> "OE2" Residue "K ASP 88": "OD1" <-> "OD2" Residue "K GLU 107": "OE1" <-> "OE2" Residue "K GLU 110": "OE1" <-> "OE2" Residue "K GLU 135": "OE1" <-> "OE2" Residue "K ASP 145": "OD1" <-> "OD2" Residue "K ARG 155": "NH1" <-> "NH2" Residue "K GLU 173": "OE1" <-> "OE2" Residue "K ASP 182": "OD1" <-> "OD2" Residue "K ASP 186": "OD1" <-> "OD2" Residue "K GLU 193": "OE1" <-> "OE2" Residue "K TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 218": "OE1" <-> "OE2" Residue "K ASP 219": "OD1" <-> "OD2" Residue "K ARG 224": "NH1" <-> "NH2" Residue "K ARG 239": "NH1" <-> "NH2" Residue "K ARG 240": "NH1" <-> "NH2" Residue "K GLU 254": "OE1" <-> "OE2" Residue "K GLU 259": "OE1" <-> "OE2" Residue "K ASP 288": "OD1" <-> "OD2" Residue "K ASP 305": "OD1" <-> "OD2" Residue "K ARG 315": "NH1" <-> "NH2" Residue "K ARG 321": "NH1" <-> "NH2" Residue "K ARG 322": "NH1" <-> "NH2" Residue "K ARG 325": "NH1" <-> "NH2" Residue "K ASP 327": "OD1" <-> "OD2" Residue "K GLU 329": "OE1" <-> "OE2" Residue "K ARG 338": "NH1" <-> "NH2" Residue "K ASP 345": "OD1" <-> "OD2" Residue "K ASP 350": "OD1" <-> "OD2" Residue "K TYR 353": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 355": "OE1" <-> "OE2" Residue "K GLU 358": "OE1" <-> "OE2" Residue "K GLU 359": "OE1" <-> "OE2" Residue "K ARG 360": "NH1" <-> "NH2" Residue "K ARG 384": "NH1" <-> "NH2" Residue "K ASP 388": "OD1" <-> "OD2" Residue "K GLU 393": "OE1" <-> "OE2" Residue "K ARG 396": "NH1" <-> "NH2" Residue "K ASP 400": "OD1" <-> "OD2" Residue "K TYR 403": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 406": "NH1" <-> "NH2" Residue "K GLU 411": "OE1" <-> "OE2" Residue "K GLU 424": "OE1" <-> "OE2" Residue "K ARG 428": "NH1" <-> "NH2" Residue "K ARG 430": "NH1" <-> "NH2" Residue "K GLU 431": "OE1" <-> "OE2" Residue "K ARG 434": "NH1" <-> "NH2" Residue "K GLU 440": "OE1" <-> "OE2" Residue "K TYR 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 453": "OE1" <-> "OE2" Residue "K GLU 465": "OE1" <-> "OE2" Residue "K ARG 474": "NH1" <-> "NH2" Residue "K ARG 507": "NH1" <-> "NH2" Residue "K ARG 510": "NH1" <-> "NH2" Residue "L ARG 16": "NH1" <-> "NH2" Residue "L ARG 20": "NH1" <-> "NH2" Residue "L ARG 31": "NH1" <-> "NH2" Residue "L GLU 35": "OE1" <-> "OE2" Residue "L ARG 38": "NH1" <-> "NH2" Residue "L ASP 62": "OD1" <-> "OD2" Residue "L GLU 69": "OE1" <-> "OE2" Residue "L GLU 71": "OE1" <-> "OE2" Residue "L GLU 82": "OE1" <-> "OE2" Residue "L ASP 93": "OD1" <-> "OD2" Residue "L GLU 124": "OE1" <-> "OE2" Residue "L GLU 135": "OE1" <-> "OE2" Residue "L ARG 155": "NH1" <-> "NH2" Residue "L ASP 156": "OD1" <-> "OD2" Residue "L GLU 176": "OE1" <-> "OE2" Residue "L ASP 182": "OD1" <-> "OD2" Residue "L GLU 193": "OE1" <-> "OE2" Residue "L TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 205": "OD1" <-> "OD2" Residue "L GLU 218": "OE1" <-> "OE2" Residue "L ASP 219": "OD1" <-> "OD2" Residue "L ARG 224": "NH1" <-> "NH2" Residue "L ASP 229": "OD1" <-> "OD2" Residue "L ARG 239": "NH1" <-> "NH2" Residue "L ARG 240": "NH1" <-> "NH2" Residue "L GLU 242": "OE1" <-> "OE2" Residue "L ASP 250": "OD1" <-> "OD2" Residue "L GLU 256": "OE1" <-> "OE2" Residue "L GLU 259": "OE1" <-> "OE2" Residue "L ASP 270": "OD1" <-> "OD2" Residue "L ASP 277": "OD1" <-> "OD2" Residue "L ASP 288": "OD1" <-> "OD2" Residue "L ASP 305": "OD1" <-> "OD2" Residue "L ASP 306": "OD1" <-> "OD2" Residue "L PHE 311": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 315": "NH1" <-> "NH2" Residue "L ARG 321": "NH1" <-> "NH2" Residue "L ARG 322": "NH1" <-> "NH2" Residue "L ARG 325": "NH1" <-> "NH2" Residue "L ASP 327": "OD1" <-> "OD2" Residue "L ARG 338": "NH1" <-> "NH2" Residue "L ASP 345": "OD1" <-> "OD2" Residue "L GLU 358": "OE1" <-> "OE2" Residue "L ARG 360": "NH1" <-> "NH2" Residue "L ASP 365": "OD1" <-> "OD2" Residue "L GLU 371": "OE1" <-> "OE2" Residue "L ARG 384": "NH1" <-> "NH2" Residue "L ASP 388": "OD1" <-> "OD2" Residue "L GLU 393": "OE1" <-> "OE2" Residue "L ARG 396": "NH1" <-> "NH2" Residue "L TYR 403": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 406": "NH1" <-> "NH2" Residue "L GLU 422": "OE1" <-> "OE2" Residue "L ARG 428": "NH1" <-> "NH2" Residue "L ARG 430": "NH1" <-> "NH2" Residue "L GLU 431": "OE1" <-> "OE2" Residue "L ARG 434": "NH1" <-> "NH2" Residue "L TYR 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 453": "OE1" <-> "OE2" Residue "L GLU 460": "OE1" <-> "OE2" Residue "L GLU 465": "OE1" <-> "OE2" Residue "L ARG 474": "NH1" <-> "NH2" Residue "L ARG 476": "NH1" <-> "NH2" Residue "L ASP 495": "OD1" <-> "OD2" Residue "L ARG 507": "NH1" <-> "NH2" Residue "L ARG 510": "NH1" <-> "NH2" Residue "L ASP 528": "OD1" <-> "OD2" Residue "M ARG 16": "NH1" <-> "NH2" Residue "M ARG 20": "NH1" <-> "NH2" Residue "M ARG 31": "NH1" <-> "NH2" Residue "M GLU 35": "OE1" <-> "OE2" Residue "M ARG 38": "NH1" <-> "NH2" Residue "M GLU 82": "OE1" <-> "OE2" Residue "M GLU 90": "OE1" <-> "OE2" Residue "M ASP 93": "OD1" <-> "OD2" Residue "M GLU 107": "OE1" <-> "OE2" Residue "M GLU 110": "OE1" <-> "OE2" Residue "M GLU 124": "OE1" <-> "OE2" Residue "M PHE 126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 148": "OD1" <-> "OD2" Residue "M ASP 156": "OD1" <-> "OD2" Residue "M PHE 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 175": "OE1" <-> "OE2" Residue "M ASP 182": "OD1" <-> "OD2" Residue "M GLU 193": "OE1" <-> "OE2" Residue "M ASP 197": "OD1" <-> "OD2" Residue "M ASP 205": "OD1" <-> "OD2" Residue "M GLU 218": "OE1" <-> "OE2" Residue "M ASP 219": "OD1" <-> "OD2" Residue "M ARG 224": "NH1" <-> "NH2" Residue "M GLU 231": "OE1" <-> "OE2" Residue "M ARG 239": "NH1" <-> "NH2" Residue "M ARG 240": "NH1" <-> "NH2" Residue "M GLU 242": "OE1" <-> "OE2" Residue "M ASP 250": "OD1" <-> "OD2" Residue "M GLU 259": "OE1" <-> "OE2" Residue "M ASP 270": "OD1" <-> "OD2" Residue "M PHE 275": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 277": "OD1" <-> "OD2" Residue "M GLU 278": "OE1" <-> "OE2" Residue "M GLU 279": "OE1" <-> "OE2" Residue "M TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 306": "OD1" <-> "OD2" Residue "M ARG 315": "NH1" <-> "NH2" Residue "M ARG 321": "NH1" <-> "NH2" Residue "M ARG 322": "NH1" <-> "NH2" Residue "M ARG 325": "NH1" <-> "NH2" Residue "M GLU 332": "OE1" <-> "OE2" Residue "M ARG 338": "NH1" <-> "NH2" Residue "M TYR 353": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 359": "OE1" <-> "OE2" Residue "M ARG 360": "NH1" <-> "NH2" Residue "M GLU 371": "OE1" <-> "OE2" Residue "M ARG 384": "NH1" <-> "NH2" Residue "M ASP 392": "OD1" <-> "OD2" Residue "M ARG 396": "NH1" <-> "NH2" Residue "M TYR 403": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 406": "NH1" <-> "NH2" Residue "M GLU 411": "OE1" <-> "OE2" Residue "M GLU 424": "OE1" <-> "OE2" Residue "M ARG 428": "NH1" <-> "NH2" Residue "M ARG 430": "NH1" <-> "NH2" Residue "M ARG 434": "NH1" <-> "NH2" Residue "M GLU 445": "OE1" <-> "OE2" Residue "M TYR 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 465": "OE1" <-> "OE2" Residue "M ASP 472": "OD1" <-> "OD2" Residue "M ARG 474": "NH1" <-> "NH2" Residue "M ARG 476": "NH1" <-> "NH2" Residue "M ASP 496": "OD1" <-> "OD2" Residue "M TYR 498": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 507": "NH1" <-> "NH2" Residue "M ARG 510": "NH1" <-> "NH2" Residue "M GLU 518": "OE1" <-> "OE2" Residue "N ARG 16": "NH1" <-> "NH2" Residue "N ARG 20": "NH1" <-> "NH2" Residue "N ARG 31": "NH1" <-> "NH2" Residue "N ARG 38": "NH1" <-> "NH2" Residue "N ASP 52": "OD1" <-> "OD2" Residue "N ASP 56": "OD1" <-> "OD2" Residue "N GLU 71": "OE1" <-> "OE2" Residue "N GLU 82": "OE1" <-> "OE2" Residue "N ASP 93": "OD1" <-> "OD2" Residue "N GLU 110": "OE1" <-> "OE2" Residue "N GLU 124": "OE1" <-> "OE2" Residue "N ASP 145": "OD1" <-> "OD2" Residue "N ASP 148": "OD1" <-> "OD2" Residue "N PHE 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 175": "OE1" <-> "OE2" Residue "N GLU 176": "OE1" <-> "OE2" Residue "N ASP 197": "OD1" <-> "OD2" Residue "N ASP 205": "OD1" <-> "OD2" Residue "N ASP 210": "OD1" <-> "OD2" Residue "N ASP 219": "OD1" <-> "OD2" Residue "N ARG 224": "NH1" <-> "NH2" Residue "N ASP 229": "OD1" <-> "OD2" Residue "N ARG 239": "NH1" <-> "NH2" Residue "N ARG 240": "NH1" <-> "NH2" Residue "N ASP 250": "OD1" <-> "OD2" Residue "N GLU 256": "OE1" <-> "OE2" Residue "N ASP 270": "OD1" <-> "OD2" Residue "N ASP 277": "OD1" <-> "OD2" Residue "N GLU 278": "OE1" <-> "OE2" Residue "N GLU 279": "OE1" <-> "OE2" Residue "N TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 285": "OD1" <-> "OD2" Residue "N ASP 305": "OD1" <-> "OD2" Residue "N ASP 306": "OD1" <-> "OD2" Residue "N ARG 315": "NH1" <-> "NH2" Residue "N ARG 321": "NH1" <-> "NH2" Residue "N ARG 322": "NH1" <-> "NH2" Residue "N ARG 325": "NH1" <-> "NH2" Residue "N ASP 327": "OD1" <-> "OD2" Residue "N GLU 332": "OE1" <-> "OE2" Residue "N ARG 338": "NH1" <-> "NH2" Residue "N ASP 350": "OD1" <-> "OD2" Residue "N ARG 360": "NH1" <-> "NH2" Residue "N ASP 365": "OD1" <-> "OD2" Residue "N ARG 384": "NH1" <-> "NH2" Residue "N GLU 393": "OE1" <-> "OE2" Residue "N ARG 396": "NH1" <-> "NH2" Residue "N ASP 400": "OD1" <-> "OD2" Residue "N TYR 403": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 406": "NH1" <-> "NH2" Residue "N GLU 411": "OE1" <-> "OE2" Residue "N GLU 422": "OE1" <-> "OE2" Residue "N ARG 430": "NH1" <-> "NH2" Residue "N ARG 434": "NH1" <-> "NH2" Residue "N GLU 445": "OE1" <-> "OE2" Residue "N GLU 460": "OE1" <-> "OE2" Residue "N GLU 465": "OE1" <-> "OE2" Residue "N ARG 474": "NH1" <-> "NH2" Residue "N ARG 476": "NH1" <-> "NH2" Residue "N GLU 504": "OE1" <-> "OE2" Residue "N ARG 507": "NH1" <-> "NH2" Residue "N ARG 510": "NH1" <-> "NH2" Residue "N ASP 528": "OD1" <-> "OD2" Residue "O ARG 16": "NH1" <-> "NH2" Residue "O ARG 20": "NH1" <-> "NH2" Residue "O ASP 21": "OD1" <-> "OD2" Residue "O ARG 31": "NH1" <-> "NH2" Residue "O ARG 38": "NH1" <-> "NH2" Residue "O ASP 47": "OD1" <-> "OD2" Residue "O ASP 56": "OD1" <-> "OD2" Residue "O GLU 82": "OE1" <-> "OE2" Residue "O GLU 90": "OE1" <-> "OE2" Residue "O ASP 93": "OD1" <-> "OD2" Residue "O PHE 105": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 110": "OE1" <-> "OE2" Residue "O GLU 124": "OE1" <-> "OE2" Residue "O PHE 126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 148": "OD1" <-> "OD2" Residue "O ARG 155": "NH1" <-> "NH2" Residue "O ASP 182": "OD1" <-> "OD2" Residue "O GLU 193": "OE1" <-> "OE2" Residue "O TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 205": "OD1" <-> "OD2" Residue "O ASP 210": "OD1" <-> "OD2" Residue "O ARG 224": "NH1" <-> "NH2" Residue "O ASP 229": "OD1" <-> "OD2" Residue "O GLU 231": "OE1" <-> "OE2" Residue "O ARG 239": "NH1" <-> "NH2" Residue "O ARG 240": "NH1" <-> "NH2" Residue "O GLU 242": "OE1" <-> "OE2" Residue "O GLU 256": "OE1" <-> "OE2" Residue "O PHE 275": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 277": "OD1" <-> "OD2" Residue "O GLU 278": "OE1" <-> "OE2" Residue "O GLU 279": "OE1" <-> "OE2" Residue "O ASP 285": "OD1" <-> "OD2" Residue "O ASP 305": "OD1" <-> "OD2" Residue "O ASP 306": "OD1" <-> "OD2" Residue "O PHE 311": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 315": "NH1" <-> "NH2" Residue "O ARG 321": "NH1" <-> "NH2" Residue "O ARG 322": "NH1" <-> "NH2" Residue "O ARG 325": "NH1" <-> "NH2" Residue "O GLU 329": "OE1" <-> "OE2" Residue "O GLU 332": "OE1" <-> "OE2" Residue "O ARG 338": "NH1" <-> "NH2" Residue "O ASP 345": "OD1" <-> "OD2" Residue "O GLU 349": "OE1" <-> "OE2" Residue "O ASP 350": "OD1" <-> "OD2" Residue "O GLU 358": "OE1" <-> "OE2" Residue "O GLU 359": "OE1" <-> "OE2" Residue "O ARG 360": "NH1" <-> "NH2" Residue "O ASP 365": "OD1" <-> "OD2" Residue "O GLU 371": "OE1" <-> "OE2" Residue "O ARG 384": "NH1" <-> "NH2" Residue "O ARG 396": "NH1" <-> "NH2" Residue "O ARG 406": "NH1" <-> "NH2" Residue "O GLU 411": "OE1" <-> "OE2" Residue "O TYR 413": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 424": "OE1" <-> "OE2" Residue "O ARG 428": "NH1" <-> "NH2" Residue "O ARG 430": "NH1" <-> "NH2" Residue "O ARG 434": "NH1" <-> "NH2" Residue "O GLU 445": "OE1" <-> "OE2" Residue "O TYR 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 449": "OD1" <-> "OD2" Residue "O ARG 474": "NH1" <-> "NH2" Residue "O ARG 476": "NH1" <-> "NH2" Residue "O ASP 487": "OD1" <-> "OD2" Residue "O ASP 496": "OD1" <-> "OD2" Residue "O TYR 498": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 504": "OE1" <-> "OE2" Residue "O ARG 507": "NH1" <-> "NH2" Residue "O ARG 510": "NH1" <-> "NH2" Residue "P ARG 16": "NH1" <-> "NH2" Residue "P ARG 20": "NH1" <-> "NH2" Residue "P ASP 21": "OD1" <-> "OD2" Residue "P ARG 31": "NH1" <-> "NH2" Residue "P GLU 35": "OE1" <-> "OE2" Residue "P ARG 38": "NH1" <-> "NH2" Residue "P ASP 52": "OD1" <-> "OD2" Residue "P GLU 82": "OE1" <-> "OE2" Residue "P ASP 93": "OD1" <-> "OD2" Residue "P GLU 107": "OE1" <-> "OE2" Residue "P ASP 114": "OD1" <-> "OD2" Residue "P GLU 124": "OE1" <-> "OE2" Residue "P GLU 135": "OE1" <-> "OE2" Residue "P ASP 145": "OD1" <-> "OD2" Residue "P ASP 148": "OD1" <-> "OD2" Residue "P ARG 155": "NH1" <-> "NH2" Residue "P ASP 182": "OD1" <-> "OD2" Residue "P ASP 197": "OD1" <-> "OD2" Residue "P TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 205": "OD1" <-> "OD2" Residue "P GLU 218": "OE1" <-> "OE2" Residue "P ASP 219": "OD1" <-> "OD2" Residue "P ARG 224": "NH1" <-> "NH2" Residue "P ASP 229": "OD1" <-> "OD2" Residue "P GLU 231": "OE1" <-> "OE2" Residue "P ARG 239": "NH1" <-> "NH2" Residue "P ARG 240": "NH1" <-> "NH2" Residue "P GLU 242": "OE1" <-> "OE2" Residue "P ASP 250": "OD1" <-> "OD2" Residue "P ASP 270": "OD1" <-> "OD2" Residue "P PHE 275": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 277": "OD1" <-> "OD2" Residue "P GLU 278": "OE1" <-> "OE2" Residue "P ASP 305": "OD1" <-> "OD2" Residue "P ASP 306": "OD1" <-> "OD2" Residue "P ARG 315": "NH1" <-> "NH2" Residue "P ARG 321": "NH1" <-> "NH2" Residue "P ARG 322": "NH1" <-> "NH2" Residue "P ARG 325": "NH1" <-> "NH2" Residue "P GLU 329": "OE1" <-> "OE2" Residue "P ARG 338": "NH1" <-> "NH2" Residue "P GLU 358": "OE1" <-> "OE2" Residue "P ARG 360": "NH1" <-> "NH2" Residue "P GLU 371": "OE1" <-> "OE2" Residue "P ARG 384": "NH1" <-> "NH2" Residue "P ASP 392": "OD1" <-> "OD2" Residue "P GLU 393": "OE1" <-> "OE2" Residue "P GLU 395": "OE1" <-> "OE2" Residue "P ARG 396": "NH1" <-> "NH2" Residue "P TYR 403": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 406": "NH1" <-> "NH2" Residue "P GLU 411": "OE1" <-> "OE2" Residue "P TYR 413": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 422": "OE1" <-> "OE2" Residue "P ARG 428": "NH1" <-> "NH2" Residue "P ARG 430": "NH1" <-> "NH2" Residue "P GLU 431": "OE1" <-> "OE2" Residue "P ARG 434": "NH1" <-> "NH2" Residue "P GLU 440": "OE1" <-> "OE2" Residue "P TYR 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 452": "OE1" <-> "OE2" Residue "P GLU 465": "OE1" <-> "OE2" Residue "P ARG 474": "NH1" <-> "NH2" Residue "P ARG 476": "NH1" <-> "NH2" Residue "P ASP 487": "OD1" <-> "OD2" Residue "P ASP 495": "OD1" <-> "OD2" Residue "P TYR 498": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 504": "OE1" <-> "OE2" Residue "P ARG 507": "NH1" <-> "NH2" Residue "P ARG 510": "NH1" <-> "NH2" Time to flip residues: 0.19s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/chem_data/mon_lib" Total number of atoms: 62992 Number of models: 1 Model: "" Number of chains: 16 Chain: "A" Number of atoms: 3937 Number of conformers: 1 Conformer: "" Number of residues, atoms: 519, 3937 Classifications: {'peptide': 519} Link IDs: {'PTRANS': 16, 'TRANS': 502} Chain: "B" Number of atoms: 3937 Number of conformers: 1 Conformer: "" Number of residues, atoms: 519, 3937 Classifications: {'peptide': 519} Link IDs: {'PTRANS': 16, 'TRANS': 502} Chain: "C" Number of atoms: 3937 Number of conformers: 1 Conformer: "" Number of residues, atoms: 519, 3937 Classifications: {'peptide': 519} Link IDs: {'PTRANS': 16, 'TRANS': 502} Chain: "D" Number of atoms: 3937 Number of conformers: 1 Conformer: "" Number of residues, atoms: 519, 3937 Classifications: {'peptide': 519} Link IDs: {'PTRANS': 16, 'TRANS': 502} Chain: "E" Number of atoms: 3937 Number of conformers: 1 Conformer: "" Number of residues, atoms: 519, 3937 Classifications: {'peptide': 519} Link IDs: {'PTRANS': 16, 'TRANS': 502} Chain: "F" Number of atoms: 3937 Number of conformers: 1 Conformer: "" Number of residues, atoms: 519, 3937 Classifications: {'peptide': 519} Link IDs: {'PTRANS': 16, 'TRANS': 502} Chain: "G" Number of atoms: 3937 Number of conformers: 1 Conformer: "" Number of residues, atoms: 519, 3937 Classifications: {'peptide': 519} Link IDs: {'PTRANS': 16, 'TRANS': 502} Chain: "H" Number of atoms: 3937 Number of conformers: 1 Conformer: "" Number of residues, atoms: 519, 3937 Classifications: {'peptide': 519} Link IDs: {'PTRANS': 16, 'TRANS': 502} Chain: "I" Number of atoms: 3937 Number of conformers: 1 Conformer: "" Number of residues, atoms: 519, 3937 Classifications: {'peptide': 519} Link IDs: {'PTRANS': 16, 'TRANS': 502} Chain: "J" Number of atoms: 3937 Number of conformers: 1 Conformer: "" Number of residues, atoms: 519, 3937 Classifications: {'peptide': 519} Link IDs: {'PTRANS': 16, 'TRANS': 502} Chain: "K" Number of atoms: 3937 Number of conformers: 1 Conformer: "" Number of residues, atoms: 519, 3937 Classifications: {'peptide': 519} Link IDs: {'PTRANS': 16, 'TRANS': 502} Chain: "L" Number of atoms: 3937 Number of conformers: 1 Conformer: "" Number of residues, atoms: 519, 3937 Classifications: {'peptide': 519} Link IDs: {'PTRANS': 16, 'TRANS': 502} Chain: "M" Number of atoms: 3937 Number of conformers: 1 Conformer: "" Number of residues, atoms: 519, 3937 Classifications: {'peptide': 519} Link IDs: {'PTRANS': 16, 'TRANS': 502} Chain: "N" Number of atoms: 3937 Number of conformers: 1 Conformer: "" Number of residues, atoms: 519, 3937 Classifications: {'peptide': 519} Link IDs: {'PTRANS': 16, 'TRANS': 502} Chain: "O" Number of atoms: 3937 Number of conformers: 1 Conformer: "" Number of residues, atoms: 519, 3937 Classifications: {'peptide': 519} Link IDs: {'PTRANS': 16, 'TRANS': 502} Chain: "P" Number of atoms: 3937 Number of conformers: 1 Conformer: "" Number of residues, atoms: 519, 3937 Classifications: {'peptide': 519} Link IDs: {'PTRANS': 16, 'TRANS': 502} Time building chain proxies: 26.23, per 1000 atoms: 0.42 Number of scatterers: 62992 At special positions: 0 Unit cell: (181.935, 182.868, 187.533, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 256 16.00 O 12368 8.00 N 10768 7.00 C 39600 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 19.14 Conformation dependent library (CDL) restraints added in 10.2 seconds 16544 Ramachandran restraints generated. 8272 Oldfield, 0 Emsley, 8272 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 15552 Finding SS restraints... Secondary structure from input PDB file: 305 helices and 99 sheets defined 54.8% alpha, 16.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.41 Creating SS restraints... Processing helix chain 'A' and resid 20 through 38 removed outlier: 3.553A pdb=" N ALA A 30 " --> pdb=" O ASN A 26 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ALA A 34 " --> pdb=" O ALA A 30 " (cutoff:3.500A) Processing helix chain 'A' and resid 39 through 41 No H-bonds generated for 'chain 'A' and resid 39 through 41' Processing helix chain 'A' and resid 62 through 69 Processing helix chain 'A' and resid 74 through 89 removed outlier: 3.502A pdb=" N LEU A 80 " --> pdb=" O ALA A 76 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N SER A 89 " --> pdb=" O LYS A 85 " (cutoff:3.500A) Processing helix chain 'A' and resid 93 through 115 removed outlier: 3.564A pdb=" N SER A 97 " --> pdb=" O ASP A 93 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N VAL A 99 " --> pdb=" O THR A 95 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL A 100 " --> pdb=" O THR A 96 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N SER A 111 " --> pdb=" O GLU A 107 " (cutoff:3.500A) Processing helix chain 'A' and resid 118 through 137 removed outlier: 3.583A pdb=" N GLU A 135 " --> pdb=" O ASN A 131 " (cutoff:3.500A) Processing helix chain 'A' and resid 156 through 170 Processing helix chain 'A' and resid 174 through 192 removed outlier: 4.041A pdb=" N ILE A 180 " --> pdb=" O GLU A 176 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N VAL A 191 " --> pdb=" O ALA A 187 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA A 192 " --> pdb=" O VAL A 188 " (cutoff:3.500A) Processing helix chain 'A' and resid 196 through 198 No H-bonds generated for 'chain 'A' and resid 196 through 198' Processing helix chain 'A' and resid 216 through 220 removed outlier: 3.731A pdb=" N ASP A 219 " --> pdb=" O THR A 216 " (cutoff:3.500A) Processing helix chain 'A' and resid 268 through 294 removed outlier: 3.543A pdb=" N LYS A 273 " --> pdb=" O PRO A 269 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ASP A 285 " --> pdb=" O LYS A 281 " (cutoff:3.500A) Processing helix chain 'A' and resid 305 through 315 Processing helix chain 'A' and resid 324 through 336 Processing helix chain 'A' and resid 388 through 410 Processing helix chain 'A' and resid 419 through 436 removed outlier: 3.811A pdb=" N LEU A 423 " --> pdb=" O GLY A 419 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N GLU A 431 " --> pdb=" O ALA A 427 " (cutoff:3.500A) removed outlier: 5.802A pdb=" N ARG A 434 " --> pdb=" O ARG A 430 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N SER A 435 " --> pdb=" O GLU A 431 " (cutoff:3.500A) Processing helix chain 'A' and resid 438 through 453 removed outlier: 3.729A pdb=" N LEU A 442 " --> pdb=" O GLY A 438 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ALA A 443 " --> pdb=" O LYS A 439 " (cutoff:3.500A) Processing helix chain 'A' and resid 455 through 462 removed outlier: 3.966A pdb=" N ALA A 459 " --> pdb=" O PRO A 455 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N GLU A 460 " --> pdb=" O MET A 456 " (cutoff:3.500A) Processing helix chain 'A' and resid 465 through 480 removed outlier: 3.518A pdb=" N ALA A 469 " --> pdb=" O GLU A 465 " (cutoff:3.500A) Processing helix chain 'A' and resid 496 through 501 Processing helix chain 'A' and resid 506 through 525 Processing helix chain 'B' and resid 20 through 38 Processing helix chain 'B' and resid 39 through 41 No H-bonds generated for 'chain 'B' and resid 39 through 41' Processing helix chain 'B' and resid 62 through 69 Processing helix chain 'B' and resid 74 through 91 removed outlier: 3.562A pdb=" N ALA B 83 " --> pdb=" O LEU B 79 " (cutoff:3.500A) Processing helix chain 'B' and resid 93 through 115 removed outlier: 3.563A pdb=" N VAL B 99 " --> pdb=" O THR B 95 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N VAL B 100 " --> pdb=" O THR B 96 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N LYS B 108 " --> pdb=" O LEU B 104 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER B 111 " --> pdb=" O GLU B 107 " (cutoff:3.500A) Processing helix chain 'B' and resid 118 through 135 removed outlier: 3.708A pdb=" N GLU B 135 " --> pdb=" O ASN B 131 " (cutoff:3.500A) Processing helix chain 'B' and resid 156 through 170 Processing helix chain 'B' and resid 174 through 192 removed outlier: 4.107A pdb=" N ILE B 180 " --> pdb=" O GLU B 176 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N THR B 190 " --> pdb=" O ASP B 186 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N VAL B 191 " --> pdb=" O ALA B 187 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ALA B 192 " --> pdb=" O VAL B 188 " (cutoff:3.500A) Processing helix chain 'B' and resid 216 through 220 Processing helix chain 'B' and resid 269 through 294 removed outlier: 4.321A pdb=" N LYS B 273 " --> pdb=" O PRO B 269 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ASP B 285 " --> pdb=" O LYS B 281 " (cutoff:3.500A) Processing helix chain 'B' and resid 305 through 315 Processing helix chain 'B' and resid 324 through 336 Processing helix chain 'B' and resid 347 through 351 removed outlier: 3.847A pdb=" N LEU B 351 " --> pdb=" O PRO B 348 " (cutoff:3.500A) Processing helix chain 'B' and resid 388 through 411 Processing helix chain 'B' and resid 419 through 436 removed outlier: 3.552A pdb=" N LEU B 423 " --> pdb=" O GLY B 419 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N GLU B 431 " --> pdb=" O ALA B 427 " (cutoff:3.500A) removed outlier: 5.844A pdb=" N ARG B 434 " --> pdb=" O ARG B 430 " (cutoff:3.500A) Processing helix chain 'B' and resid 439 through 452 removed outlier: 3.656A pdb=" N ALA B 443 " --> pdb=" O LYS B 439 " (cutoff:3.500A) Processing helix chain 'B' and resid 455 through 462 removed outlier: 3.819A pdb=" N ALA B 459 " --> pdb=" O PRO B 455 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU B 460 " --> pdb=" O MET B 456 " (cutoff:3.500A) Processing helix chain 'B' and resid 465 through 480 Processing helix chain 'B' and resid 496 through 501 Processing helix chain 'B' and resid 506 through 525 removed outlier: 3.622A pdb=" N VAL B 512 " --> pdb=" O VAL B 508 " (cutoff:3.500A) Processing helix chain 'C' and resid 20 through 38 Processing helix chain 'C' and resid 39 through 41 No H-bonds generated for 'chain 'C' and resid 39 through 41' Processing helix chain 'C' and resid 62 through 69 Processing helix chain 'C' and resid 74 through 89 removed outlier: 3.567A pdb=" N SER C 89 " --> pdb=" O LYS C 85 " (cutoff:3.500A) Processing helix chain 'C' and resid 93 through 115 removed outlier: 3.546A pdb=" N VAL C 99 " --> pdb=" O THR C 95 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N VAL C 100 " --> pdb=" O THR C 96 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLY C 103 " --> pdb=" O VAL C 99 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N LYS C 108 " --> pdb=" O LEU C 104 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N SER C 111 " --> pdb=" O GLU C 107 " (cutoff:3.500A) Processing helix chain 'C' and resid 118 through 137 Processing helix chain 'C' and resid 156 through 170 Processing helix chain 'C' and resid 174 through 192 removed outlier: 4.272A pdb=" N ILE C 180 " --> pdb=" O GLU C 176 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N THR C 190 " --> pdb=" O ASP C 186 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N VAL C 191 " --> pdb=" O ALA C 187 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA C 192 " --> pdb=" O VAL C 188 " (cutoff:3.500A) Processing helix chain 'C' and resid 195 through 199 Processing helix chain 'C' and resid 203 through 205 No H-bonds generated for 'chain 'C' and resid 203 through 205' Processing helix chain 'C' and resid 216 through 220 Processing helix chain 'C' and resid 268 through 294 removed outlier: 3.601A pdb=" N ILE C 272 " --> pdb=" O SER C 268 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LYS C 273 " --> pdb=" O PRO C 269 " (cutoff:3.500A) Processing helix chain 'C' and resid 305 through 315 Processing helix chain 'C' and resid 324 through 336 Processing helix chain 'C' and resid 388 through 411 Processing helix chain 'C' and resid 419 through 437 removed outlier: 4.055A pdb=" N LEU C 423 " --> pdb=" O GLY C 419 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLU C 431 " --> pdb=" O ALA C 427 " (cutoff:3.500A) removed outlier: 6.388A pdb=" N ARG C 434 " --> pdb=" O ARG C 430 " (cutoff:3.500A) Processing helix chain 'C' and resid 438 through 452 removed outlier: 3.798A pdb=" N LEU C 442 " --> pdb=" O GLY C 438 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA C 443 " --> pdb=" O LYS C 439 " (cutoff:3.500A) Processing helix chain 'C' and resid 455 through 462 Processing helix chain 'C' and resid 465 through 480 removed outlier: 3.788A pdb=" N ALA C 469 " --> pdb=" O GLU C 465 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ALA C 478 " --> pdb=" O ARG C 474 " (cutoff:3.500A) Processing helix chain 'C' and resid 506 through 526 removed outlier: 3.758A pdb=" N VAL C 512 " --> pdb=" O VAL C 508 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N ILE C 526 " --> pdb=" O SER C 522 " (cutoff:3.500A) Processing helix chain 'D' and resid 20 through 38 removed outlier: 3.562A pdb=" N ALA D 34 " --> pdb=" O ALA D 30 " (cutoff:3.500A) Processing helix chain 'D' and resid 39 through 41 No H-bonds generated for 'chain 'D' and resid 39 through 41' Processing helix chain 'D' and resid 62 through 69 Processing helix chain 'D' and resid 74 through 89 removed outlier: 3.508A pdb=" N ALA D 84 " --> pdb=" O LEU D 80 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N SER D 89 " --> pdb=" O LYS D 85 " (cutoff:3.500A) Processing helix chain 'D' and resid 93 through 115 removed outlier: 3.607A pdb=" N SER D 97 " --> pdb=" O ASP D 93 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N VAL D 100 " --> pdb=" O THR D 96 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY D 103 " --> pdb=" O VAL D 99 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N LYS D 108 " --> pdb=" O LEU D 104 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N SER D 111 " --> pdb=" O GLU D 107 " (cutoff:3.500A) Processing helix chain 'D' and resid 118 through 141 Proline residue: D 138 - end of helix removed outlier: 3.747A pdb=" N ALA D 141 " --> pdb=" O LEU D 137 " (cutoff:3.500A) Processing helix chain 'D' and resid 156 through 170 Processing helix chain 'D' and resid 174 through 192 removed outlier: 4.350A pdb=" N ILE D 180 " --> pdb=" O GLU D 176 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ALA D 192 " --> pdb=" O VAL D 188 " (cutoff:3.500A) Processing helix chain 'D' and resid 216 through 220 Processing helix chain 'D' and resid 269 through 294 removed outlier: 3.639A pdb=" N TYR D 282 " --> pdb=" O GLU D 278 " (cutoff:3.500A) Processing helix chain 'D' and resid 305 through 315 Processing helix chain 'D' and resid 324 through 336 Processing helix chain 'D' and resid 388 through 410 Processing helix chain 'D' and resid 420 through 436 removed outlier: 3.712A pdb=" N GLU D 431 " --> pdb=" O ALA D 427 " (cutoff:3.500A) removed outlier: 5.676A pdb=" N ARG D 434 " --> pdb=" O ARG D 430 " (cutoff:3.500A) Processing helix chain 'D' and resid 438 through 452 removed outlier: 3.900A pdb=" N LEU D 442 " --> pdb=" O GLY D 438 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ALA D 443 " --> pdb=" O LYS D 439 " (cutoff:3.500A) Processing helix chain 'D' and resid 455 through 462 removed outlier: 3.555A pdb=" N ALA D 459 " --> pdb=" O PRO D 455 " (cutoff:3.500A) Processing helix chain 'D' and resid 465 through 480 Processing helix chain 'D' and resid 506 through 525 removed outlier: 3.600A pdb=" N VAL D 512 " --> pdb=" O VAL D 508 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N THR D 521 " --> pdb=" O THR D 517 " (cutoff:3.500A) Processing helix chain 'E' and resid 20 through 38 Processing helix chain 'E' and resid 39 through 41 No H-bonds generated for 'chain 'E' and resid 39 through 41' Processing helix chain 'E' and resid 62 through 69 Processing helix chain 'E' and resid 74 through 89 removed outlier: 3.760A pdb=" N SER E 89 " --> pdb=" O LYS E 85 " (cutoff:3.500A) Processing helix chain 'E' and resid 93 through 115 removed outlier: 3.511A pdb=" N SER E 97 " --> pdb=" O ASP E 93 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N VAL E 100 " --> pdb=" O THR E 96 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLY E 103 " --> pdb=" O VAL E 99 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N PHE E 105 " --> pdb=" O LEU E 101 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N LYS E 108 " --> pdb=" O LEU E 104 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N SER E 111 " --> pdb=" O GLU E 107 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N GLN E 115 " --> pdb=" O SER E 111 " (cutoff:3.500A) Processing helix chain 'E' and resid 118 through 135 Processing helix chain 'E' and resid 156 through 169 Processing helix chain 'E' and resid 174 through 192 removed outlier: 3.517A pdb=" N LYS E 179 " --> pdb=" O GLU E 175 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N ILE E 180 " --> pdb=" O GLU E 176 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N VAL E 191 " --> pdb=" O ALA E 187 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N ALA E 192 " --> pdb=" O VAL E 188 " (cutoff:3.500A) Processing helix chain 'E' and resid 216 through 220 Processing helix chain 'E' and resid 268 through 294 removed outlier: 3.703A pdb=" N LYS E 273 " --> pdb=" O PRO E 269 " (cutoff:3.500A) Processing helix chain 'E' and resid 305 through 315 Processing helix chain 'E' and resid 324 through 336 Processing helix chain 'E' and resid 388 through 411 removed outlier: 3.519A pdb=" N ALA E 394 " --> pdb=" O ALA E 390 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASN E 407 " --> pdb=" O TYR E 403 " (cutoff:3.500A) Processing helix chain 'E' and resid 419 through 436 removed outlier: 3.701A pdb=" N LEU E 423 " --> pdb=" O GLY E 419 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N GLU E 431 " --> pdb=" O ALA E 427 " (cutoff:3.500A) removed outlier: 6.016A pdb=" N ARG E 434 " --> pdb=" O ARG E 430 " (cutoff:3.500A) Processing helix chain 'E' and resid 438 through 452 removed outlier: 4.369A pdb=" N LEU E 442 " --> pdb=" O GLY E 438 " (cutoff:3.500A) Processing helix chain 'E' and resid 455 through 462 removed outlier: 3.754A pdb=" N ALA E 459 " --> pdb=" O PRO E 455 " (cutoff:3.500A) Processing helix chain 'E' and resid 465 through 480 removed outlier: 3.556A pdb=" N ALA E 469 " --> pdb=" O GLU E 465 " (cutoff:3.500A) Processing helix chain 'E' and resid 506 through 525 removed outlier: 3.533A pdb=" N VAL E 512 " --> pdb=" O VAL E 508 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA E 516 " --> pdb=" O VAL E 512 " (cutoff:3.500A) Processing helix chain 'F' and resid 20 through 38 removed outlier: 3.828A pdb=" N ALA F 34 " --> pdb=" O ALA F 30 " (cutoff:3.500A) Processing helix chain 'F' and resid 39 through 41 No H-bonds generated for 'chain 'F' and resid 39 through 41' Processing helix chain 'F' and resid 62 through 69 removed outlier: 3.741A pdb=" N ILE F 66 " --> pdb=" O ASP F 62 " (cutoff:3.500A) Processing helix chain 'F' and resid 74 through 89 removed outlier: 4.148A pdb=" N SER F 89 " --> pdb=" O LYS F 85 " (cutoff:3.500A) Processing helix chain 'F' and resid 93 through 115 removed outlier: 3.874A pdb=" N VAL F 100 " --> pdb=" O THR F 96 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N SER F 111 " --> pdb=" O GLU F 107 " (cutoff:3.500A) Processing helix chain 'F' and resid 118 through 137 removed outlier: 3.723A pdb=" N GLU F 135 " --> pdb=" O ASN F 131 " (cutoff:3.500A) Processing helix chain 'F' and resid 156 through 170 Processing helix chain 'F' and resid 174 through 190 removed outlier: 4.088A pdb=" N ILE F 180 " --> pdb=" O GLU F 176 " (cutoff:3.500A) Processing helix chain 'F' and resid 203 through 205 No H-bonds generated for 'chain 'F' and resid 203 through 205' Processing helix chain 'F' and resid 216 through 220 Processing helix chain 'F' and resid 269 through 294 Processing helix chain 'F' and resid 305 through 316 Processing helix chain 'F' and resid 324 through 336 removed outlier: 3.603A pdb=" N ILE F 328 " --> pdb=" O LYS F 324 " (cutoff:3.500A) Processing helix chain 'F' and resid 347 through 351 removed outlier: 4.267A pdb=" N LEU F 351 " --> pdb=" O PRO F 348 " (cutoff:3.500A) Processing helix chain 'F' and resid 388 through 411 Processing helix chain 'F' and resid 419 through 436 removed outlier: 3.912A pdb=" N GLU F 431 " --> pdb=" O ALA F 427 " (cutoff:3.500A) removed outlier: 5.986A pdb=" N ARG F 434 " --> pdb=" O ARG F 430 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N SER F 435 " --> pdb=" O GLU F 431 " (cutoff:3.500A) Processing helix chain 'F' and resid 437 through 452 removed outlier: 3.709A pdb=" N LEU F 442 " --> pdb=" O GLY F 438 " (cutoff:3.500A) Processing helix chain 'F' and resid 455 through 462 removed outlier: 3.515A pdb=" N ALA F 459 " --> pdb=" O PRO F 455 " (cutoff:3.500A) Processing helix chain 'F' and resid 465 through 480 Processing helix chain 'F' and resid 506 through 525 Processing helix chain 'G' and resid 20 through 38 Processing helix chain 'G' and resid 39 through 41 No H-bonds generated for 'chain 'G' and resid 39 through 41' Processing helix chain 'G' and resid 62 through 70 Processing helix chain 'G' and resid 74 through 91 removed outlier: 3.544A pdb=" N LEU G 80 " --> pdb=" O ALA G 76 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N SER G 89 " --> pdb=" O LYS G 85 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N GLU G 90 " --> pdb=" O ALA G 86 " (cutoff:3.500A) Processing helix chain 'G' and resid 93 through 115 removed outlier: 3.776A pdb=" N SER G 97 " --> pdb=" O ASP G 93 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N VAL G 100 " --> pdb=" O THR G 96 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N LYS G 108 " --> pdb=" O LEU G 104 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N SER G 111 " --> pdb=" O GLU G 107 " (cutoff:3.500A) Processing helix chain 'G' and resid 118 through 137 Processing helix chain 'G' and resid 156 through 169 Processing helix chain 'G' and resid 174 through 192 removed outlier: 3.956A pdb=" N ILE G 180 " --> pdb=" O GLU G 176 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL G 191 " --> pdb=" O ALA G 187 " (cutoff:3.500A) Processing helix chain 'G' and resid 216 through 220 removed outlier: 3.669A pdb=" N ASP G 219 " --> pdb=" O THR G 216 " (cutoff:3.500A) Processing helix chain 'G' and resid 269 through 294 removed outlier: 3.875A pdb=" N LYS G 273 " --> pdb=" O PRO G 269 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N TYR G 282 " --> pdb=" O GLU G 278 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N LEU G 283 " --> pdb=" O GLU G 279 " (cutoff:3.500A) Processing helix chain 'G' and resid 305 through 316 Processing helix chain 'G' and resid 324 through 336 removed outlier: 3.535A pdb=" N LYS G 330 " --> pdb=" O SER G 326 " (cutoff:3.500A) Processing helix chain 'G' and resid 388 through 411 removed outlier: 3.674A pdb=" N GLU G 411 " --> pdb=" O ASN G 407 " (cutoff:3.500A) Processing helix chain 'G' and resid 419 through 436 removed outlier: 3.911A pdb=" N GLU G 431 " --> pdb=" O ALA G 427 " (cutoff:3.500A) removed outlier: 6.085A pdb=" N ARG G 434 " --> pdb=" O ARG G 430 " (cutoff:3.500A) Processing helix chain 'G' and resid 437 through 452 removed outlier: 3.927A pdb=" N LEU G 442 " --> pdb=" O GLY G 438 " (cutoff:3.500A) Processing helix chain 'G' and resid 455 through 462 removed outlier: 3.844A pdb=" N ALA G 459 " --> pdb=" O PRO G 455 " (cutoff:3.500A) Processing helix chain 'G' and resid 465 through 480 Processing helix chain 'G' and resid 496 through 501 Processing helix chain 'G' and resid 506 through 525 Processing helix chain 'H' and resid 20 through 38 Processing helix chain 'H' and resid 39 through 41 No H-bonds generated for 'chain 'H' and resid 39 through 41' Processing helix chain 'H' and resid 62 through 69 Processing helix chain 'H' and resid 74 through 89 removed outlier: 3.655A pdb=" N ALA H 83 " --> pdb=" O LEU H 79 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N SER H 89 " --> pdb=" O LYS H 85 " (cutoff:3.500A) Processing helix chain 'H' and resid 93 through 115 removed outlier: 3.681A pdb=" N VAL H 100 " --> pdb=" O THR H 96 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLY H 103 " --> pdb=" O VAL H 99 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N LYS H 108 " --> pdb=" O LEU H 104 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N SER H 111 " --> pdb=" O GLU H 107 " (cutoff:3.500A) Processing helix chain 'H' and resid 118 through 137 Processing helix chain 'H' and resid 156 through 170 removed outlier: 3.561A pdb=" N MET H 166 " --> pdb=" O VAL H 162 " (cutoff:3.500A) Processing helix chain 'H' and resid 174 through 190 removed outlier: 4.326A pdb=" N ILE H 180 " --> pdb=" O GLU H 176 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR H 190 " --> pdb=" O ASP H 186 " (cutoff:3.500A) Processing helix chain 'H' and resid 216 through 220 removed outlier: 3.680A pdb=" N ASP H 219 " --> pdb=" O THR H 216 " (cutoff:3.500A) Processing helix chain 'H' and resid 269 through 294 removed outlier: 3.741A pdb=" N LYS H 273 " --> pdb=" O PRO H 269 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP H 285 " --> pdb=" O LYS H 281 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLY H 294 " --> pdb=" O LEU H 290 " (cutoff:3.500A) Processing helix chain 'H' and resid 305 through 315 Processing helix chain 'H' and resid 324 through 336 Processing helix chain 'H' and resid 388 through 411 Processing helix chain 'H' and resid 419 through 436 removed outlier: 4.167A pdb=" N LEU H 423 " --> pdb=" O GLY H 419 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLU H 431 " --> pdb=" O ALA H 427 " (cutoff:3.500A) removed outlier: 5.951A pdb=" N ARG H 434 " --> pdb=" O ARG H 430 " (cutoff:3.500A) Processing helix chain 'H' and resid 438 through 452 removed outlier: 4.144A pdb=" N LEU H 442 " --> pdb=" O GLY H 438 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ALA H 443 " --> pdb=" O LYS H 439 " (cutoff:3.500A) Processing helix chain 'H' and resid 455 through 462 removed outlier: 4.134A pdb=" N ALA H 459 " --> pdb=" O PRO H 455 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLU H 460 " --> pdb=" O MET H 456 " (cutoff:3.500A) Processing helix chain 'H' and resid 465 through 480 Processing helix chain 'H' and resid 496 through 501 removed outlier: 3.669A pdb=" N ILE H 500 " --> pdb=" O ASP H 496 " (cutoff:3.500A) Processing helix chain 'H' and resid 506 through 525 removed outlier: 3.599A pdb=" N THR H 521 " --> pdb=" O THR H 517 " (cutoff:3.500A) Processing helix chain 'I' and resid 20 through 38 removed outlier: 3.661A pdb=" N LYS I 24 " --> pdb=" O ARG I 20 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA I 29 " --> pdb=" O ASN I 25 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ALA I 30 " --> pdb=" O ASN I 26 " (cutoff:3.500A) Processing helix chain 'I' and resid 39 through 41 No H-bonds generated for 'chain 'I' and resid 39 through 41' Processing helix chain 'I' and resid 62 through 69 Processing helix chain 'I' and resid 74 through 91 removed outlier: 3.815A pdb=" N SER I 89 " --> pdb=" O LYS I 85 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLU I 90 " --> pdb=" O ALA I 86 " (cutoff:3.500A) Processing helix chain 'I' and resid 93 through 115 removed outlier: 3.876A pdb=" N VAL I 100 " --> pdb=" O THR I 96 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LYS I 108 " --> pdb=" O LEU I 104 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N SER I 111 " --> pdb=" O GLU I 107 " (cutoff:3.500A) Processing helix chain 'I' and resid 118 through 137 removed outlier: 3.509A pdb=" N ILE I 122 " --> pdb=" O HIS I 118 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N GLU I 135 " --> pdb=" O ASN I 131 " (cutoff:3.500A) Processing helix chain 'I' and resid 156 through 169 Processing helix chain 'I' and resid 174 through 192 removed outlier: 3.646A pdb=" N VAL I 191 " --> pdb=" O ALA I 187 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ALA I 192 " --> pdb=" O VAL I 188 " (cutoff:3.500A) Processing helix chain 'I' and resid 196 through 198 No H-bonds generated for 'chain 'I' and resid 196 through 198' Processing helix chain 'I' and resid 216 through 220 Processing helix chain 'I' and resid 269 through 294 removed outlier: 3.552A pdb=" N LYS I 273 " --> pdb=" O PRO I 269 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLY I 294 " --> pdb=" O LEU I 290 " (cutoff:3.500A) Processing helix chain 'I' and resid 305 through 315 Processing helix chain 'I' and resid 324 through 336 Processing helix chain 'I' and resid 388 through 410 Processing helix chain 'I' and resid 419 through 436 removed outlier: 3.867A pdb=" N LEU I 423 " --> pdb=" O GLY I 419 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLU I 431 " --> pdb=" O ALA I 427 " (cutoff:3.500A) removed outlier: 5.990A pdb=" N ARG I 434 " --> pdb=" O ARG I 430 " (cutoff:3.500A) Processing helix chain 'I' and resid 439 through 454 removed outlier: 4.003A pdb=" N ALA I 443 " --> pdb=" O LYS I 439 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ILE I 454 " --> pdb=" O ALA I 450 " (cutoff:3.500A) Processing helix chain 'I' and resid 455 through 462 removed outlier: 3.857A pdb=" N ALA I 459 " --> pdb=" O PRO I 455 " (cutoff:3.500A) Processing helix chain 'I' and resid 465 through 480 removed outlier: 3.552A pdb=" N ALA I 469 " --> pdb=" O GLU I 465 " (cutoff:3.500A) Processing helix chain 'I' and resid 506 through 525 removed outlier: 3.732A pdb=" N VAL I 512 " --> pdb=" O VAL I 508 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N THR I 521 " --> pdb=" O THR I 517 " (cutoff:3.500A) Processing helix chain 'J' and resid 20 through 38 Processing helix chain 'J' and resid 39 through 41 No H-bonds generated for 'chain 'J' and resid 39 through 41' Processing helix chain 'J' and resid 62 through 69 removed outlier: 3.501A pdb=" N ILE J 66 " --> pdb=" O ASP J 62 " (cutoff:3.500A) Processing helix chain 'J' and resid 74 through 89 removed outlier: 3.774A pdb=" N SER J 89 " --> pdb=" O LYS J 85 " (cutoff:3.500A) Processing helix chain 'J' and resid 93 through 115 removed outlier: 3.587A pdb=" N SER J 97 " --> pdb=" O ASP J 93 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N VAL J 99 " --> pdb=" O THR J 95 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N VAL J 100 " --> pdb=" O THR J 96 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLY J 103 " --> pdb=" O VAL J 99 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LYS J 108 " --> pdb=" O LEU J 104 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N SER J 111 " --> pdb=" O GLU J 107 " (cutoff:3.500A) Processing helix chain 'J' and resid 118 through 137 Processing helix chain 'J' and resid 156 through 170 Processing helix chain 'J' and resid 174 through 192 removed outlier: 4.337A pdb=" N ILE J 180 " --> pdb=" O GLU J 176 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N VAL J 191 " --> pdb=" O ALA J 187 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N ALA J 192 " --> pdb=" O VAL J 188 " (cutoff:3.500A) Processing helix chain 'J' and resid 216 through 220 Processing helix chain 'J' and resid 269 through 294 Processing helix chain 'J' and resid 305 through 316 Processing helix chain 'J' and resid 324 through 336 Processing helix chain 'J' and resid 388 through 411 Processing helix chain 'J' and resid 419 through 436 removed outlier: 3.628A pdb=" N LEU J 423 " --> pdb=" O GLY J 419 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N GLU J 431 " --> pdb=" O ALA J 427 " (cutoff:3.500A) removed outlier: 6.062A pdb=" N ARG J 434 " --> pdb=" O ARG J 430 " (cutoff:3.500A) Processing helix chain 'J' and resid 438 through 452 removed outlier: 3.889A pdb=" N LEU J 442 " --> pdb=" O GLY J 438 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ALA J 443 " --> pdb=" O LYS J 439 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU J 452 " --> pdb=" O ALA J 448 " (cutoff:3.500A) Processing helix chain 'J' and resid 455 through 462 removed outlier: 3.540A pdb=" N ALA J 459 " --> pdb=" O PRO J 455 " (cutoff:3.500A) Processing helix chain 'J' and resid 465 through 480 Processing helix chain 'J' and resid 506 through 525 removed outlier: 3.674A pdb=" N VAL J 512 " --> pdb=" O VAL J 508 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ALA J 519 " --> pdb=" O SER J 515 " (cutoff:3.500A) Processing helix chain 'K' and resid 20 through 38 removed outlier: 3.616A pdb=" N ALA K 30 " --> pdb=" O ASN K 26 " (cutoff:3.500A) Processing helix chain 'K' and resid 39 through 41 No H-bonds generated for 'chain 'K' and resid 39 through 41' Processing helix chain 'K' and resid 62 through 70 Processing helix chain 'K' and resid 74 through 88 removed outlier: 3.590A pdb=" N ALA K 84 " --> pdb=" O LEU K 80 " (cutoff:3.500A) Processing helix chain 'K' and resid 93 through 115 removed outlier: 3.974A pdb=" N VAL K 100 " --> pdb=" O THR K 96 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ALA K 102 " --> pdb=" O ALA K 98 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N GLY K 103 " --> pdb=" O VAL K 99 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N LEU K 104 " --> pdb=" O VAL K 100 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N LYS K 108 " --> pdb=" O LEU K 104 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N SER K 111 " --> pdb=" O GLU K 107 " (cutoff:3.500A) Processing helix chain 'K' and resid 118 through 137 Processing helix chain 'K' and resid 156 through 170 Processing helix chain 'K' and resid 174 through 192 removed outlier: 3.706A pdb=" N ASN K 178 " --> pdb=" O GLY K 174 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ILE K 180 " --> pdb=" O GLU K 176 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N VAL K 191 " --> pdb=" O ALA K 187 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N ALA K 192 " --> pdb=" O VAL K 188 " (cutoff:3.500A) Processing helix chain 'K' and resid 216 through 220 Processing helix chain 'K' and resid 268 through 294 removed outlier: 3.502A pdb=" N ILE K 272 " --> pdb=" O SER K 268 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LYS K 273 " --> pdb=" O PRO K 269 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ASP K 285 " --> pdb=" O LYS K 281 " (cutoff:3.500A) Processing helix chain 'K' and resid 305 through 315 Processing helix chain 'K' and resid 324 through 336 Processing helix chain 'K' and resid 388 through 410 Processing helix chain 'K' and resid 419 through 436 removed outlier: 3.970A pdb=" N LEU K 423 " --> pdb=" O GLY K 419 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLU K 431 " --> pdb=" O ALA K 427 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ARG K 434 " --> pdb=" O ARG K 430 " (cutoff:3.500A) Processing helix chain 'K' and resid 438 through 452 removed outlier: 3.557A pdb=" N LEU K 442 " --> pdb=" O GLY K 438 " (cutoff:3.500A) Processing helix chain 'K' and resid 455 through 462 removed outlier: 3.523A pdb=" N ALA K 459 " --> pdb=" O PRO K 455 " (cutoff:3.500A) Processing helix chain 'K' and resid 465 through 480 removed outlier: 3.726A pdb=" N ALA K 469 " --> pdb=" O GLU K 465 " (cutoff:3.500A) Processing helix chain 'K' and resid 496 through 501 removed outlier: 3.756A pdb=" N ILE K 500 " --> pdb=" O ASP K 496 " (cutoff:3.500A) Processing helix chain 'K' and resid 506 through 525 removed outlier: 3.563A pdb=" N VAL K 512 " --> pdb=" O VAL K 508 " (cutoff:3.500A) Processing helix chain 'L' and resid 20 through 38 Processing helix chain 'L' and resid 39 through 41 No H-bonds generated for 'chain 'L' and resid 39 through 41' Processing helix chain 'L' and resid 62 through 69 Processing helix chain 'L' and resid 74 through 91 removed outlier: 3.597A pdb=" N GLU L 90 " --> pdb=" O ALA L 86 " (cutoff:3.500A) Processing helix chain 'L' and resid 93 through 115 removed outlier: 3.569A pdb=" N SER L 97 " --> pdb=" O ASP L 93 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL L 100 " --> pdb=" O THR L 96 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LYS L 108 " --> pdb=" O LEU L 104 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N SER L 111 " --> pdb=" O GLU L 107 " (cutoff:3.500A) Processing helix chain 'L' and resid 118 through 137 Processing helix chain 'L' and resid 156 through 169 Processing helix chain 'L' and resid 174 through 192 removed outlier: 4.457A pdb=" N ILE L 180 " --> pdb=" O GLU L 176 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N THR L 190 " --> pdb=" O ASP L 186 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N VAL L 191 " --> pdb=" O ALA L 187 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ALA L 192 " --> pdb=" O VAL L 188 " (cutoff:3.500A) Processing helix chain 'L' and resid 216 through 220 Processing helix chain 'L' and resid 269 through 294 removed outlier: 3.812A pdb=" N LYS L 273 " --> pdb=" O PRO L 269 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N TYR L 282 " --> pdb=" O GLU L 278 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU L 283 " --> pdb=" O GLU L 279 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP L 285 " --> pdb=" O LYS L 281 " (cutoff:3.500A) Processing helix chain 'L' and resid 305 through 315 Processing helix chain 'L' and resid 324 through 336 Processing helix chain 'L' and resid 388 through 411 Processing helix chain 'L' and resid 419 through 436 removed outlier: 3.520A pdb=" N LEU L 423 " --> pdb=" O GLY L 419 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N GLU L 431 " --> pdb=" O ALA L 427 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N ARG L 434 " --> pdb=" O ARG L 430 " (cutoff:3.500A) Processing helix chain 'L' and resid 438 through 452 removed outlier: 4.116A pdb=" N LEU L 442 " --> pdb=" O GLY L 438 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ALA L 443 " --> pdb=" O LYS L 439 " (cutoff:3.500A) Processing helix chain 'L' and resid 455 through 462 removed outlier: 4.007A pdb=" N ALA L 459 " --> pdb=" O PRO L 455 " (cutoff:3.500A) Processing helix chain 'L' and resid 465 through 480 removed outlier: 3.713A pdb=" N ALA L 469 " --> pdb=" O GLU L 465 " (cutoff:3.500A) Processing helix chain 'L' and resid 496 through 501 Processing helix chain 'L' and resid 506 through 525 removed outlier: 3.591A pdb=" N THR L 521 " --> pdb=" O THR L 517 " (cutoff:3.500A) Processing helix chain 'M' and resid 20 through 38 removed outlier: 3.715A pdb=" N ALA M 30 " --> pdb=" O ASN M 26 " (cutoff:3.500A) Processing helix chain 'M' and resid 39 through 41 No H-bonds generated for 'chain 'M' and resid 39 through 41' Processing helix chain 'M' and resid 62 through 69 Processing helix chain 'M' and resid 74 through 89 removed outlier: 3.691A pdb=" N ALA M 84 " --> pdb=" O LEU M 80 " (cutoff:3.500A) Processing helix chain 'M' and resid 93 through 115 removed outlier: 3.607A pdb=" N SER M 97 " --> pdb=" O ASP M 93 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N VAL M 100 " --> pdb=" O THR M 96 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LYS M 108 " --> pdb=" O LEU M 104 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N SER M 111 " --> pdb=" O GLU M 107 " (cutoff:3.500A) Processing helix chain 'M' and resid 118 through 137 removed outlier: 3.803A pdb=" N ILE M 122 " --> pdb=" O HIS M 118 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLU M 135 " --> pdb=" O ASN M 131 " (cutoff:3.500A) Processing helix chain 'M' and resid 156 through 169 Processing helix chain 'M' and resid 174 through 192 removed outlier: 3.733A pdb=" N ILE M 180 " --> pdb=" O GLU M 176 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N THR M 190 " --> pdb=" O ASP M 186 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N VAL M 191 " --> pdb=" O ALA M 187 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N ALA M 192 " --> pdb=" O VAL M 188 " (cutoff:3.500A) Processing helix chain 'M' and resid 196 through 198 No H-bonds generated for 'chain 'M' and resid 196 through 198' Processing helix chain 'M' and resid 216 through 220 Processing helix chain 'M' and resid 269 through 294 removed outlier: 3.584A pdb=" N LYS M 273 " --> pdb=" O PRO M 269 " (cutoff:3.500A) Processing helix chain 'M' and resid 305 through 315 Processing helix chain 'M' and resid 324 through 336 removed outlier: 3.512A pdb=" N ALA M 334 " --> pdb=" O LYS M 330 " (cutoff:3.500A) Processing helix chain 'M' and resid 388 through 410 Processing helix chain 'M' and resid 419 through 436 removed outlier: 3.729A pdb=" N LEU M 423 " --> pdb=" O GLY M 419 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU M 431 " --> pdb=" O ALA M 427 " (cutoff:3.500A) removed outlier: 5.603A pdb=" N ARG M 434 " --> pdb=" O ARG M 430 " (cutoff:3.500A) Processing helix chain 'M' and resid 437 through 452 removed outlier: 4.207A pdb=" N LEU M 442 " --> pdb=" O GLY M 438 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ALA M 443 " --> pdb=" O LYS M 439 " (cutoff:3.500A) Processing helix chain 'M' and resid 455 through 462 Processing helix chain 'M' and resid 465 through 480 Processing helix chain 'M' and resid 506 through 525 removed outlier: 3.871A pdb=" N ALA M 516 " --> pdb=" O VAL M 512 " (cutoff:3.500A) Processing helix chain 'N' and resid 20 through 38 removed outlier: 3.571A pdb=" N LYS N 24 " --> pdb=" O ARG N 20 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ALA N 34 " --> pdb=" O ALA N 30 " (cutoff:3.500A) Processing helix chain 'N' and resid 39 through 41 No H-bonds generated for 'chain 'N' and resid 39 through 41' Processing helix chain 'N' and resid 62 through 70 Processing helix chain 'N' and resid 74 through 89 Processing helix chain 'N' and resid 93 through 115 removed outlier: 3.643A pdb=" N SER N 97 " --> pdb=" O ASP N 93 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL N 100 " --> pdb=" O THR N 96 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N LYS N 108 " --> pdb=" O LEU N 104 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N SER N 111 " --> pdb=" O GLU N 107 " (cutoff:3.500A) Processing helix chain 'N' and resid 118 through 137 removed outlier: 3.675A pdb=" N ILE N 122 " --> pdb=" O HIS N 118 " (cutoff:3.500A) Processing helix chain 'N' and resid 156 through 169 Processing helix chain 'N' and resid 174 through 190 removed outlier: 4.388A pdb=" N ILE N 180 " --> pdb=" O GLU N 176 " (cutoff:3.500A) Processing helix chain 'N' and resid 203 through 205 No H-bonds generated for 'chain 'N' and resid 203 through 205' Processing helix chain 'N' and resid 216 through 220 Processing helix chain 'N' and resid 268 through 294 removed outlier: 3.730A pdb=" N ILE N 272 " --> pdb=" O SER N 268 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYS N 273 " --> pdb=" O PRO N 269 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ASP N 285 " --> pdb=" O LYS N 281 " (cutoff:3.500A) Processing helix chain 'N' and resid 305 through 315 Processing helix chain 'N' and resid 324 through 336 Processing helix chain 'N' and resid 388 through 411 Processing helix chain 'N' and resid 419 through 436 removed outlier: 3.770A pdb=" N GLU N 431 " --> pdb=" O ALA N 427 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ARG N 434 " --> pdb=" O ARG N 430 " (cutoff:3.500A) Processing helix chain 'N' and resid 439 through 454 removed outlier: 3.631A pdb=" N ALA N 443 " --> pdb=" O LYS N 439 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N TYR N 447 " --> pdb=" O ALA N 443 " (cutoff:3.500A) Processing helix chain 'N' and resid 455 through 462 removed outlier: 3.700A pdb=" N ALA N 459 " --> pdb=" O PRO N 455 " (cutoff:3.500A) Processing helix chain 'N' and resid 465 through 480 removed outlier: 3.504A pdb=" N ALA N 469 " --> pdb=" O GLU N 465 " (cutoff:3.500A) Processing helix chain 'N' and resid 506 through 525 removed outlier: 3.647A pdb=" N VAL N 512 " --> pdb=" O VAL N 508 " (cutoff:3.500A) Processing helix chain 'O' and resid 20 through 38 Processing helix chain 'O' and resid 39 through 41 No H-bonds generated for 'chain 'O' and resid 39 through 41' Processing helix chain 'O' and resid 62 through 69 Processing helix chain 'O' and resid 74 through 89 removed outlier: 4.037A pdb=" N SER O 89 " --> pdb=" O LYS O 85 " (cutoff:3.500A) Processing helix chain 'O' and resid 93 through 115 removed outlier: 3.823A pdb=" N LYS O 108 " --> pdb=" O LEU O 104 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N SER O 111 " --> pdb=" O GLU O 107 " (cutoff:3.500A) Processing helix chain 'O' and resid 118 through 137 removed outlier: 3.511A pdb=" N LYS O 128 " --> pdb=" O GLU O 124 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLU O 135 " --> pdb=" O ASN O 131 " (cutoff:3.500A) Processing helix chain 'O' and resid 156 through 169 Processing helix chain 'O' and resid 174 through 192 removed outlier: 4.171A pdb=" N ILE O 180 " --> pdb=" O GLU O 176 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N VAL O 191 " --> pdb=" O ALA O 187 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ALA O 192 " --> pdb=" O VAL O 188 " (cutoff:3.500A) Processing helix chain 'O' and resid 216 through 220 Processing helix chain 'O' and resid 268 through 294 removed outlier: 4.075A pdb=" N ILE O 272 " --> pdb=" O SER O 268 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N LYS O 273 " --> pdb=" O PRO O 269 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N TYR O 282 " --> pdb=" O GLU O 278 " (cutoff:3.500A) Processing helix chain 'O' and resid 305 through 316 Processing helix chain 'O' and resid 324 through 336 Processing helix chain 'O' and resid 388 through 411 Processing helix chain 'O' and resid 419 through 436 removed outlier: 3.759A pdb=" N LEU O 423 " --> pdb=" O GLY O 419 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N GLU O 431 " --> pdb=" O ALA O 427 " (cutoff:3.500A) removed outlier: 6.088A pdb=" N ARG O 434 " --> pdb=" O ARG O 430 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N SER O 435 " --> pdb=" O GLU O 431 " (cutoff:3.500A) Processing helix chain 'O' and resid 439 through 452 removed outlier: 3.705A pdb=" N ALA O 443 " --> pdb=" O LYS O 439 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLU O 452 " --> pdb=" O ALA O 448 " (cutoff:3.500A) Processing helix chain 'O' and resid 456 through 462 Processing helix chain 'O' and resid 465 through 480 removed outlier: 3.810A pdb=" N ALA O 469 " --> pdb=" O GLU O 465 " (cutoff:3.500A) Processing helix chain 'O' and resid 506 through 525 removed outlier: 3.626A pdb=" N VAL O 512 " --> pdb=" O VAL O 508 " (cutoff:3.500A) Processing helix chain 'P' and resid 20 through 38 Processing helix chain 'P' and resid 39 through 41 No H-bonds generated for 'chain 'P' and resid 39 through 41' Processing helix chain 'P' and resid 62 through 69 Processing helix chain 'P' and resid 74 through 89 Processing helix chain 'P' and resid 93 through 115 removed outlier: 3.638A pdb=" N SER P 97 " --> pdb=" O ASP P 93 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N LYS P 108 " --> pdb=" O LEU P 104 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N SER P 111 " --> pdb=" O GLU P 107 " (cutoff:3.500A) Processing helix chain 'P' and resid 118 through 137 removed outlier: 3.749A pdb=" N ILE P 122 " --> pdb=" O HIS P 118 " (cutoff:3.500A) Processing helix chain 'P' and resid 156 through 169 Processing helix chain 'P' and resid 174 through 192 removed outlier: 3.732A pdb=" N ASN P 178 " --> pdb=" O GLY P 174 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ILE P 180 " --> pdb=" O GLU P 176 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N VAL P 191 " --> pdb=" O ALA P 187 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ALA P 192 " --> pdb=" O VAL P 188 " (cutoff:3.500A) Processing helix chain 'P' and resid 195 through 199 removed outlier: 4.321A pdb=" N GLY P 198 " --> pdb=" O LEU P 195 " (cutoff:3.500A) Processing helix chain 'P' and resid 203 through 205 No H-bonds generated for 'chain 'P' and resid 203 through 205' Processing helix chain 'P' and resid 216 through 220 Processing helix chain 'P' and resid 268 through 294 removed outlier: 3.527A pdb=" N ILE P 272 " --> pdb=" O SER P 268 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ASP P 285 " --> pdb=" O LYS P 281 " (cutoff:3.500A) Processing helix chain 'P' and resid 305 through 316 Processing helix chain 'P' and resid 324 through 336 removed outlier: 3.544A pdb=" N LEU P 335 " --> pdb=" O LEU P 331 " (cutoff:3.500A) Processing helix chain 'P' and resid 388 through 411 Processing helix chain 'P' and resid 419 through 436 removed outlier: 3.687A pdb=" N LEU P 423 " --> pdb=" O GLY P 419 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLU P 431 " --> pdb=" O ALA P 427 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N ARG P 434 " --> pdb=" O ARG P 430 " (cutoff:3.500A) Processing helix chain 'P' and resid 438 through 454 removed outlier: 3.996A pdb=" N LEU P 442 " --> pdb=" O GLY P 438 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA P 443 " --> pdb=" O LYS P 439 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ILE P 454 " --> pdb=" O ALA P 450 " (cutoff:3.500A) Processing helix chain 'P' and resid 455 through 462 removed outlier: 3.831A pdb=" N ALA P 459 " --> pdb=" O PRO P 455 " (cutoff:3.500A) Processing helix chain 'P' and resid 465 through 480 Processing helix chain 'P' and resid 506 through 525 removed outlier: 3.508A pdb=" N VAL P 512 " --> pdb=" O VAL P 508 " (cutoff:3.500A) Processing sheet with id= A, first strand: chain 'A' and resid 57 through 60 removed outlier: 6.310A pdb=" N ASP A 47 " --> pdb=" O ILE H 526 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N ASP H 528 " --> pdb=" O ASP A 47 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'A' and resid 193 through 194 Processing sheet with id= C, first strand: chain 'A' and resid 207 through 212 removed outlier: 6.461A pdb=" N LYS A 208 " --> pdb=" O ILE A 381 " (cutoff:3.500A) removed outlier: 7.321A pdb=" N LEU A 383 " --> pdb=" O LYS A 208 " (cutoff:3.500A) removed outlier: 6.142A pdb=" N ASP A 210 " --> pdb=" O LEU A 383 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'A' and resid 226 through 228 removed outlier: 6.878A pdb=" N TYR A 353 " --> pdb=" O LYS A 245 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N LYS A 245 " --> pdb=" O TYR A 353 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N GLU A 355 " --> pdb=" O LYS A 243 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'A' and resid 226 through 228 removed outlier: 6.878A pdb=" N TYR A 353 " --> pdb=" O LYS A 245 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N LYS A 245 " --> pdb=" O TYR A 353 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N GLU A 355 " --> pdb=" O LYS A 243 " (cutoff:3.500A) removed outlier: 8.397A pdb=" N ILE A 340 " --> pdb=" O ILE A 246 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N VAL A 248 " --> pdb=" O ILE A 340 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'A' and resid 414 through 416 Processing sheet with id= G, first strand: chain 'A' and resid 485 through 487 Processing sheet with id= H, first strand: chain 'A' and resid 530 through 531 removed outlier: 6.277A pdb=" N ILE A 530 " --> pdb=" O ILE B 51 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'B' and resid 142 through 143 Processing sheet with id= J, first strand: chain 'B' and resid 193 through 194 Processing sheet with id= K, first strand: chain 'B' and resid 207 through 213 removed outlier: 6.754A pdb=" N LYS B 208 " --> pdb=" O ILE B 381 " (cutoff:3.500A) removed outlier: 7.523A pdb=" N LEU B 383 " --> pdb=" O LYS B 208 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ASP B 210 " --> pdb=" O LEU B 383 " (cutoff:3.500A) removed outlier: 7.672A pdb=" N GLY B 385 " --> pdb=" O ASP B 210 " (cutoff:3.500A) removed outlier: 6.202A pdb=" N LYS B 212 " --> pdb=" O GLY B 385 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'B' and resid 226 through 228 removed outlier: 6.757A pdb=" N TYR B 353 " --> pdb=" O LYS B 245 " (cutoff:3.500A) removed outlier: 7.018A pdb=" N LYS B 245 " --> pdb=" O TYR B 353 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N GLU B 355 " --> pdb=" O LYS B 243 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'B' and resid 226 through 228 removed outlier: 6.757A pdb=" N TYR B 353 " --> pdb=" O LYS B 245 " (cutoff:3.500A) removed outlier: 7.018A pdb=" N LYS B 245 " --> pdb=" O TYR B 353 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N GLU B 355 " --> pdb=" O LYS B 243 " (cutoff:3.500A) removed outlier: 8.650A pdb=" N ILE B 340 " --> pdb=" O ILE B 246 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N VAL B 248 " --> pdb=" O ILE B 340 " (cutoff:3.500A) Processing sheet with id= N, first strand: chain 'B' and resid 485 through 487 removed outlier: 3.522A pdb=" N LYS B 492 " --> pdb=" O ASP B 487 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'B' and resid 526 through 531 removed outlier: 4.312A pdb=" N ILE B 526 " --> pdb=" O ASP C 47 " (cutoff:3.500A) removed outlier: 7.346A pdb=" N MET C 49 " --> pdb=" O ILE B 526 " (cutoff:3.500A) removed outlier: 6.073A pdb=" N ASP B 528 " --> pdb=" O MET C 49 " (cutoff:3.500A) removed outlier: 7.871A pdb=" N ILE C 51 " --> pdb=" O ASP B 528 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ILE B 530 " --> pdb=" O ILE C 51 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'C' and resid 142 through 143 Processing sheet with id= Q, first strand: chain 'C' and resid 207 through 212 removed outlier: 6.534A pdb=" N LYS C 208 " --> pdb=" O ILE C 381 " (cutoff:3.500A) removed outlier: 7.520A pdb=" N LEU C 383 " --> pdb=" O LYS C 208 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ASP C 210 " --> pdb=" O LEU C 383 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'C' and resid 226 through 228 removed outlier: 6.711A pdb=" N TYR C 353 " --> pdb=" O LYS C 245 " (cutoff:3.500A) removed outlier: 6.869A pdb=" N LYS C 245 " --> pdb=" O TYR C 353 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N GLU C 355 " --> pdb=" O LYS C 243 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'C' and resid 226 through 228 removed outlier: 6.711A pdb=" N TYR C 353 " --> pdb=" O LYS C 245 " (cutoff:3.500A) removed outlier: 6.869A pdb=" N LYS C 245 " --> pdb=" O TYR C 353 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N GLU C 355 " --> pdb=" O LYS C 243 " (cutoff:3.500A) removed outlier: 8.975A pdb=" N ILE C 340 " --> pdb=" O ILE C 246 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N VAL C 248 " --> pdb=" O ILE C 340 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'C' and resid 530 through 531 removed outlier: 6.190A pdb=" N ILE C 530 " --> pdb=" O ILE D 51 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'D' and resid 142 through 143 Processing sheet with id= V, first strand: chain 'D' and resid 207 through 213 removed outlier: 6.372A pdb=" N LYS D 208 " --> pdb=" O ILE D 381 " (cutoff:3.500A) removed outlier: 7.523A pdb=" N LEU D 383 " --> pdb=" O LYS D 208 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N ASP D 210 " --> pdb=" O LEU D 383 " (cutoff:3.500A) removed outlier: 7.978A pdb=" N GLY D 385 " --> pdb=" O ASP D 210 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N LYS D 212 " --> pdb=" O GLY D 385 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'D' and resid 226 through 228 removed outlier: 6.841A pdb=" N TYR D 353 " --> pdb=" O LYS D 245 " (cutoff:3.500A) removed outlier: 7.309A pdb=" N LYS D 245 " --> pdb=" O TYR D 353 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N GLU D 355 " --> pdb=" O LYS D 243 " (cutoff:3.500A) removed outlier: 7.558A pdb=" N VAL D 297 " --> pdb=" O LYS D 243 " (cutoff:3.500A) removed outlier: 6.033A pdb=" N LYS D 245 " --> pdb=" O VAL D 297 " (cutoff:3.500A) removed outlier: 7.696A pdb=" N ILE D 299 " --> pdb=" O LYS D 245 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N ALA D 247 " --> pdb=" O ILE D 299 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N VAL D 298 " --> pdb=" O VAL D 320 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'D' and resid 252 through 253 Processing sheet with id= Y, first strand: chain 'D' and resid 485 through 487 Processing sheet with id= Z, first strand: chain 'D' and resid 526 through 531 removed outlier: 4.299A pdb=" N ILE D 526 " --> pdb=" O ASP E 47 " (cutoff:3.500A) removed outlier: 7.465A pdb=" N MET E 49 " --> pdb=" O ILE D 526 " (cutoff:3.500A) removed outlier: 6.038A pdb=" N ASP D 528 " --> pdb=" O MET E 49 " (cutoff:3.500A) removed outlier: 7.966A pdb=" N ILE E 51 " --> pdb=" O ASP D 528 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N ILE D 530 " --> pdb=" O ILE E 51 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'E' and resid 142 through 143 Processing sheet with id= AB, first strand: chain 'E' and resid 207 through 213 removed outlier: 6.507A pdb=" N LYS E 208 " --> pdb=" O ILE E 381 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N LEU E 383 " --> pdb=" O LYS E 208 " (cutoff:3.500A) removed outlier: 6.414A pdb=" N ASP E 210 " --> pdb=" O LEU E 383 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N GLY E 385 " --> pdb=" O ASP E 210 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N LYS E 212 " --> pdb=" O GLY E 385 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'E' and resid 226 through 228 removed outlier: 6.917A pdb=" N TYR E 353 " --> pdb=" O LYS E 245 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LYS E 245 " --> pdb=" O TYR E 353 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N GLU E 355 " --> pdb=" O LYS E 243 " (cutoff:3.500A) removed outlier: 7.306A pdb=" N VAL E 297 " --> pdb=" O LYS E 243 " (cutoff:3.500A) removed outlier: 5.790A pdb=" N LYS E 245 " --> pdb=" O VAL E 297 " (cutoff:3.500A) removed outlier: 7.661A pdb=" N ILE E 299 " --> pdb=" O LYS E 245 " (cutoff:3.500A) removed outlier: 6.391A pdb=" N ALA E 247 " --> pdb=" O ILE E 299 " (cutoff:3.500A) Processing sheet with id= AD, first strand: chain 'E' and resid 226 through 228 removed outlier: 6.917A pdb=" N TYR E 353 " --> pdb=" O LYS E 245 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LYS E 245 " --> pdb=" O TYR E 353 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N GLU E 355 " --> pdb=" O LYS E 243 " (cutoff:3.500A) removed outlier: 8.657A pdb=" N ILE E 340 " --> pdb=" O ILE E 246 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N VAL E 248 " --> pdb=" O ILE E 340 " (cutoff:3.500A) Processing sheet with id= AE, first strand: chain 'E' and resid 485 through 487 Processing sheet with id= AF, first strand: chain 'E' and resid 526 through 530 removed outlier: 4.558A pdb=" N ILE E 526 " --> pdb=" O ASP F 47 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N MET F 49 " --> pdb=" O ILE E 526 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N ASP E 528 " --> pdb=" O MET F 49 " (cutoff:3.500A) removed outlier: 8.112A pdb=" N ILE F 51 " --> pdb=" O ASP E 528 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N ILE E 530 " --> pdb=" O ILE F 51 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N THR F 60 " --> pdb=" O LYS F 48 " (cutoff:3.500A) Processing sheet with id= AG, first strand: chain 'F' and resid 142 through 143 Processing sheet with id= AH, first strand: chain 'F' and resid 207 through 212 removed outlier: 6.570A pdb=" N LYS F 208 " --> pdb=" O ILE F 381 " (cutoff:3.500A) removed outlier: 7.471A pdb=" N LEU F 383 " --> pdb=" O LYS F 208 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ASP F 210 " --> pdb=" O LEU F 383 " (cutoff:3.500A) Processing sheet with id= AI, first strand: chain 'F' and resid 226 through 228 removed outlier: 7.066A pdb=" N TYR F 353 " --> pdb=" O LYS F 245 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N LYS F 245 " --> pdb=" O TYR F 353 " (cutoff:3.500A) removed outlier: 6.947A pdb=" N GLU F 355 " --> pdb=" O LYS F 243 " (cutoff:3.500A) removed outlier: 7.392A pdb=" N VAL F 297 " --> pdb=" O LYS F 243 " (cutoff:3.500A) removed outlier: 5.983A pdb=" N LYS F 245 " --> pdb=" O VAL F 297 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILE F 299 " --> pdb=" O LYS F 245 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N ALA F 247 " --> pdb=" O ILE F 299 " (cutoff:3.500A) Processing sheet with id= AJ, first strand: chain 'F' and resid 226 through 228 removed outlier: 7.066A pdb=" N TYR F 353 " --> pdb=" O LYS F 245 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N LYS F 245 " --> pdb=" O TYR F 353 " (cutoff:3.500A) removed outlier: 6.947A pdb=" N GLU F 355 " --> pdb=" O LYS F 243 " (cutoff:3.500A) removed outlier: 8.511A pdb=" N ILE F 340 " --> pdb=" O ILE F 246 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N VAL F 248 " --> pdb=" O ILE F 340 " (cutoff:3.500A) Processing sheet with id= AK, first strand: chain 'F' and resid 485 through 487 removed outlier: 3.584A pdb=" N GLY F 485 " --> pdb=" O ILE F 494 " (cutoff:3.500A) Processing sheet with id= AL, first strand: chain 'F' and resid 530 through 531 removed outlier: 6.386A pdb=" N ILE F 530 " --> pdb=" O ILE G 51 " (cutoff:3.500A) Processing sheet with id= AM, first strand: chain 'G' and resid 193 through 194 Processing sheet with id= AN, first strand: chain 'G' and resid 209 through 213 removed outlier: 6.301A pdb=" N ASP G 210 " --> pdb=" O LEU G 383 " (cutoff:3.500A) removed outlier: 7.792A pdb=" N GLY G 385 " --> pdb=" O ASP G 210 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N LYS G 212 " --> pdb=" O GLY G 385 " (cutoff:3.500A) Processing sheet with id= AO, first strand: chain 'G' and resid 226 through 228 removed outlier: 6.823A pdb=" N TYR G 353 " --> pdb=" O LYS G 245 " (cutoff:3.500A) removed outlier: 6.969A pdb=" N LYS G 245 " --> pdb=" O TYR G 353 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N GLU G 355 " --> pdb=" O LYS G 243 " (cutoff:3.500A) removed outlier: 7.044A pdb=" N VAL G 297 " --> pdb=" O LYS G 243 " (cutoff:3.500A) removed outlier: 5.727A pdb=" N LYS G 245 " --> pdb=" O VAL G 297 " (cutoff:3.500A) removed outlier: 7.574A pdb=" N ILE G 299 " --> pdb=" O LYS G 245 " (cutoff:3.500A) removed outlier: 6.132A pdb=" N ALA G 247 " --> pdb=" O ILE G 299 " (cutoff:3.500A) Processing sheet with id= AP, first strand: chain 'G' and resid 226 through 228 removed outlier: 6.823A pdb=" N TYR G 353 " --> pdb=" O LYS G 245 " (cutoff:3.500A) removed outlier: 6.969A pdb=" N LYS G 245 " --> pdb=" O TYR G 353 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N GLU G 355 " --> pdb=" O LYS G 243 " (cutoff:3.500A) removed outlier: 8.442A pdb=" N ILE G 340 " --> pdb=" O ILE G 246 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VAL G 248 " --> pdb=" O ILE G 340 " (cutoff:3.500A) Processing sheet with id= AQ, first strand: chain 'G' and resid 414 through 416 Processing sheet with id= AR, first strand: chain 'G' and resid 485 through 487 Processing sheet with id= AS, first strand: chain 'G' and resid 526 through 531 removed outlier: 4.324A pdb=" N ILE G 526 " --> pdb=" O ASP H 47 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N MET H 49 " --> pdb=" O ILE G 526 " (cutoff:3.500A) removed outlier: 6.344A pdb=" N ASP G 528 " --> pdb=" O MET H 49 " (cutoff:3.500A) removed outlier: 7.926A pdb=" N ILE H 51 " --> pdb=" O ASP G 528 " (cutoff:3.500A) removed outlier: 6.527A pdb=" N ILE G 530 " --> pdb=" O ILE H 51 " (cutoff:3.500A) Processing sheet with id= AT, first strand: chain 'H' and resid 207 through 213 removed outlier: 6.586A pdb=" N LYS H 208 " --> pdb=" O ILE H 381 " (cutoff:3.500A) removed outlier: 7.719A pdb=" N LEU H 383 " --> pdb=" O LYS H 208 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ASP H 210 " --> pdb=" O LEU H 383 " (cutoff:3.500A) removed outlier: 7.953A pdb=" N GLY H 385 " --> pdb=" O ASP H 210 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N LYS H 212 " --> pdb=" O GLY H 385 " (cutoff:3.500A) Processing sheet with id= AU, first strand: chain 'H' and resid 226 through 228 removed outlier: 6.821A pdb=" N TYR H 353 " --> pdb=" O LYS H 245 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N LYS H 245 " --> pdb=" O TYR H 353 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N GLU H 355 " --> pdb=" O LYS H 243 " (cutoff:3.500A) Processing sheet with id= AV, first strand: chain 'H' and resid 226 through 228 removed outlier: 6.821A pdb=" N TYR H 353 " --> pdb=" O LYS H 245 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N LYS H 245 " --> pdb=" O TYR H 353 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N GLU H 355 " --> pdb=" O LYS H 243 " (cutoff:3.500A) removed outlier: 8.512A pdb=" N ILE H 340 " --> pdb=" O ILE H 246 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL H 248 " --> pdb=" O ILE H 340 " (cutoff:3.500A) Processing sheet with id= AW, first strand: chain 'H' and resid 414 through 415 Processing sheet with id= AX, first strand: chain 'H' and resid 484 through 486 Processing sheet with id= AY, first strand: chain 'I' and resid 57 through 60 Processing sheet with id= AZ, first strand: chain 'I' and resid 142 through 143 Processing sheet with id= BA, first strand: chain 'I' and resid 193 through 194 Processing sheet with id= BB, first strand: chain 'I' and resid 207 through 212 removed outlier: 6.532A pdb=" N LYS I 208 " --> pdb=" O ILE I 381 " (cutoff:3.500A) removed outlier: 7.439A pdb=" N LEU I 383 " --> pdb=" O LYS I 208 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N ASP I 210 " --> pdb=" O LEU I 383 " (cutoff:3.500A) Processing sheet with id= BC, first strand: chain 'I' and resid 226 through 228 removed outlier: 6.753A pdb=" N TYR I 353 " --> pdb=" O LYS I 245 " (cutoff:3.500A) removed outlier: 7.070A pdb=" N LYS I 245 " --> pdb=" O TYR I 353 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N GLU I 355 " --> pdb=" O LYS I 243 " (cutoff:3.500A) removed outlier: 7.346A pdb=" N VAL I 297 " --> pdb=" O LYS I 243 " (cutoff:3.500A) removed outlier: 5.829A pdb=" N LYS I 245 " --> pdb=" O VAL I 297 " (cutoff:3.500A) removed outlier: 7.849A pdb=" N ILE I 299 " --> pdb=" O LYS I 245 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ALA I 247 " --> pdb=" O ILE I 299 " (cutoff:3.500A) Processing sheet with id= BD, first strand: chain 'I' and resid 226 through 228 removed outlier: 6.753A pdb=" N TYR I 353 " --> pdb=" O LYS I 245 " (cutoff:3.500A) removed outlier: 7.070A pdb=" N LYS I 245 " --> pdb=" O TYR I 353 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N GLU I 355 " --> pdb=" O LYS I 243 " (cutoff:3.500A) removed outlier: 8.905A pdb=" N ILE I 340 " --> pdb=" O ILE I 246 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N VAL I 248 " --> pdb=" O ILE I 340 " (cutoff:3.500A) Processing sheet with id= BE, first strand: chain 'I' and resid 485 through 487 Processing sheet with id= BF, first strand: chain 'J' and resid 48 through 51 Processing sheet with id= BG, first strand: chain 'J' and resid 142 through 143 Processing sheet with id= BH, first strand: chain 'J' and resid 207 through 212 removed outlier: 6.650A pdb=" N LYS J 208 " --> pdb=" O ILE J 381 " (cutoff:3.500A) removed outlier: 7.760A pdb=" N LEU J 383 " --> pdb=" O LYS J 208 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N ASP J 210 " --> pdb=" O LEU J 383 " (cutoff:3.500A) Processing sheet with id= BI, first strand: chain 'J' and resid 226 through 228 removed outlier: 6.966A pdb=" N TYR J 353 " --> pdb=" O LYS J 245 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N LYS J 245 " --> pdb=" O TYR J 353 " (cutoff:3.500A) removed outlier: 6.622A pdb=" N GLU J 355 " --> pdb=" O LYS J 243 " (cutoff:3.500A) removed outlier: 7.313A pdb=" N VAL J 297 " --> pdb=" O LYS J 243 " (cutoff:3.500A) removed outlier: 5.676A pdb=" N LYS J 245 " --> pdb=" O VAL J 297 " (cutoff:3.500A) removed outlier: 7.616A pdb=" N ILE J 299 " --> pdb=" O LYS J 245 " (cutoff:3.500A) removed outlier: 6.560A pdb=" N ALA J 247 " --> pdb=" O ILE J 299 " (cutoff:3.500A) Processing sheet with id= BJ, first strand: chain 'J' and resid 226 through 228 removed outlier: 6.966A pdb=" N TYR J 353 " --> pdb=" O LYS J 245 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N LYS J 245 " --> pdb=" O TYR J 353 " (cutoff:3.500A) removed outlier: 6.622A pdb=" N GLU J 355 " --> pdb=" O LYS J 243 " (cutoff:3.500A) removed outlier: 8.627A pdb=" N ILE J 340 " --> pdb=" O ILE J 246 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VAL J 248 " --> pdb=" O ILE J 340 " (cutoff:3.500A) Processing sheet with id= BK, first strand: chain 'J' and resid 484 through 487 removed outlier: 3.505A pdb=" N LYS J 492 " --> pdb=" O ASP J 487 " (cutoff:3.500A) Processing sheet with id= BL, first strand: chain 'J' and resid 530 through 531 removed outlier: 6.709A pdb=" N ILE J 530 " --> pdb=" O ILE K 51 " (cutoff:3.500A) Processing sheet with id= BM, first strand: chain 'K' and resid 142 through 143 Processing sheet with id= BN, first strand: chain 'K' and resid 209 through 213 removed outlier: 6.205A pdb=" N ASP K 210 " --> pdb=" O LEU K 383 " (cutoff:3.500A) removed outlier: 7.478A pdb=" N GLY K 385 " --> pdb=" O ASP K 210 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N LYS K 212 " --> pdb=" O GLY K 385 " (cutoff:3.500A) Processing sheet with id= BO, first strand: chain 'K' and resid 226 through 228 removed outlier: 6.772A pdb=" N TYR K 353 " --> pdb=" O LYS K 245 " (cutoff:3.500A) removed outlier: 6.985A pdb=" N LYS K 245 " --> pdb=" O TYR K 353 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N GLU K 355 " --> pdb=" O LYS K 243 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N VAL K 298 " --> pdb=" O VAL K 320 " (cutoff:3.500A) Processing sheet with id= BP, first strand: chain 'K' and resid 226 through 228 removed outlier: 6.772A pdb=" N TYR K 353 " --> pdb=" O LYS K 245 " (cutoff:3.500A) removed outlier: 6.985A pdb=" N LYS K 245 " --> pdb=" O TYR K 353 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N GLU K 355 " --> pdb=" O LYS K 243 " (cutoff:3.500A) removed outlier: 9.411A pdb=" N ILE K 340 " --> pdb=" O ILE K 246 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N VAL K 248 " --> pdb=" O ILE K 340 " (cutoff:3.500A) Processing sheet with id= BQ, first strand: chain 'K' and resid 485 through 487 Processing sheet with id= BR, first strand: chain 'K' and resid 530 through 531 removed outlier: 6.447A pdb=" N ILE K 530 " --> pdb=" O ILE L 51 " (cutoff:3.500A) Processing sheet with id= BS, first strand: chain 'L' and resid 142 through 143 Processing sheet with id= BT, first strand: chain 'L' and resid 193 through 194 removed outlier: 3.511A pdb=" N GLU L 193 " --> pdb=" O ASN L 201 " (cutoff:3.500A) Processing sheet with id= BU, first strand: chain 'L' and resid 207 through 212 Processing sheet with id= BV, first strand: chain 'L' and resid 227 through 228 removed outlier: 7.002A pdb=" N TYR L 353 " --> pdb=" O LYS L 245 " (cutoff:3.500A) removed outlier: 7.299A pdb=" N LYS L 245 " --> pdb=" O TYR L 353 " (cutoff:3.500A) removed outlier: 7.018A pdb=" N GLU L 355 " --> pdb=" O LYS L 243 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N VAL L 298 " --> pdb=" O VAL L 320 " (cutoff:3.500A) Processing sheet with id= BW, first strand: chain 'L' and resid 227 through 228 removed outlier: 7.002A pdb=" N TYR L 353 " --> pdb=" O LYS L 245 " (cutoff:3.500A) removed outlier: 7.299A pdb=" N LYS L 245 " --> pdb=" O TYR L 353 " (cutoff:3.500A) removed outlier: 7.018A pdb=" N GLU L 355 " --> pdb=" O LYS L 243 " (cutoff:3.500A) removed outlier: 8.832A pdb=" N ILE L 340 " --> pdb=" O ILE L 246 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N VAL L 248 " --> pdb=" O ILE L 340 " (cutoff:3.500A) Processing sheet with id= BX, first strand: chain 'L' and resid 486 through 487 removed outlier: 3.527A pdb=" N LYS L 492 " --> pdb=" O ASP L 487 " (cutoff:3.500A) Processing sheet with id= BY, first strand: chain 'L' and resid 530 through 531 removed outlier: 6.444A pdb=" N ILE L 530 " --> pdb=" O ILE M 51 " (cutoff:3.500A) Processing sheet with id= BZ, first strand: chain 'M' and resid 193 through 194 Processing sheet with id= CA, first strand: chain 'M' and resid 207 through 212 removed outlier: 6.425A pdb=" N LYS M 208 " --> pdb=" O ILE M 381 " (cutoff:3.500A) removed outlier: 7.272A pdb=" N LEU M 383 " --> pdb=" O LYS M 208 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N ASP M 210 " --> pdb=" O LEU M 383 " (cutoff:3.500A) Processing sheet with id= CB, first strand: chain 'M' and resid 226 through 228 removed outlier: 6.811A pdb=" N TYR M 353 " --> pdb=" O LYS M 245 " (cutoff:3.500A) removed outlier: 7.140A pdb=" N LYS M 245 " --> pdb=" O TYR M 353 " (cutoff:3.500A) removed outlier: 6.842A pdb=" N GLU M 355 " --> pdb=" O LYS M 243 " (cutoff:3.500A) removed outlier: 7.537A pdb=" N VAL M 297 " --> pdb=" O LYS M 243 " (cutoff:3.500A) removed outlier: 6.268A pdb=" N LYS M 245 " --> pdb=" O VAL M 297 " (cutoff:3.500A) removed outlier: 7.930A pdb=" N ILE M 299 " --> pdb=" O LYS M 245 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N ALA M 247 " --> pdb=" O ILE M 299 " (cutoff:3.500A) Processing sheet with id= CC, first strand: chain 'M' and resid 414 through 416 Processing sheet with id= CD, first strand: chain 'M' and resid 485 through 487 Processing sheet with id= CE, first strand: chain 'M' and resid 530 through 531 removed outlier: 6.538A pdb=" N ILE M 530 " --> pdb=" O ILE N 51 " (cutoff:3.500A) Processing sheet with id= CF, first strand: chain 'N' and resid 142 through 143 Processing sheet with id= CG, first strand: chain 'N' and resid 207 through 213 removed outlier: 6.289A pdb=" N LYS N 208 " --> pdb=" O ILE N 381 " (cutoff:3.500A) removed outlier: 7.334A pdb=" N LEU N 383 " --> pdb=" O LYS N 208 " (cutoff:3.500A) removed outlier: 6.192A pdb=" N ASP N 210 " --> pdb=" O LEU N 383 " (cutoff:3.500A) removed outlier: 7.583A pdb=" N GLY N 385 " --> pdb=" O ASP N 210 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N LYS N 212 " --> pdb=" O GLY N 385 " (cutoff:3.500A) Processing sheet with id= CH, first strand: chain 'N' and resid 226 through 228 removed outlier: 6.822A pdb=" N TYR N 353 " --> pdb=" O LYS N 245 " (cutoff:3.500A) removed outlier: 7.022A pdb=" N LYS N 245 " --> pdb=" O TYR N 353 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N GLU N 355 " --> pdb=" O LYS N 243 " (cutoff:3.500A) removed outlier: 7.437A pdb=" N VAL N 297 " --> pdb=" O LYS N 243 " (cutoff:3.500A) removed outlier: 5.977A pdb=" N LYS N 245 " --> pdb=" O VAL N 297 " (cutoff:3.500A) removed outlier: 7.689A pdb=" N ILE N 299 " --> pdb=" O LYS N 245 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N ALA N 247 " --> pdb=" O ILE N 299 " (cutoff:3.500A) Processing sheet with id= CI, first strand: chain 'N' and resid 226 through 228 removed outlier: 6.822A pdb=" N TYR N 353 " --> pdb=" O LYS N 245 " (cutoff:3.500A) removed outlier: 7.022A pdb=" N LYS N 245 " --> pdb=" O TYR N 353 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N GLU N 355 " --> pdb=" O LYS N 243 " (cutoff:3.500A) removed outlier: 8.572A pdb=" N ILE N 340 " --> pdb=" O ILE N 246 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N VAL N 248 " --> pdb=" O ILE N 340 " (cutoff:3.500A) Processing sheet with id= CJ, first strand: chain 'N' and resid 485 through 487 removed outlier: 3.608A pdb=" N LYS N 492 " --> pdb=" O ASP N 487 " (cutoff:3.500A) Processing sheet with id= CK, first strand: chain 'N' and resid 530 through 531 removed outlier: 6.157A pdb=" N ILE N 530 " --> pdb=" O ILE O 51 " (cutoff:3.500A) Processing sheet with id= CL, first strand: chain 'O' and resid 142 through 143 Processing sheet with id= CM, first strand: chain 'O' and resid 207 through 213 removed outlier: 6.326A pdb=" N LYS O 208 " --> pdb=" O ILE O 381 " (cutoff:3.500A) removed outlier: 7.517A pdb=" N LEU O 383 " --> pdb=" O LYS O 208 " (cutoff:3.500A) removed outlier: 6.494A pdb=" N ASP O 210 " --> pdb=" O LEU O 383 " (cutoff:3.500A) removed outlier: 7.745A pdb=" N GLY O 385 " --> pdb=" O ASP O 210 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N LYS O 212 " --> pdb=" O GLY O 385 " (cutoff:3.500A) Processing sheet with id= CN, first strand: chain 'O' and resid 226 through 228 removed outlier: 6.850A pdb=" N TYR O 353 " --> pdb=" O LYS O 245 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N LYS O 245 " --> pdb=" O TYR O 353 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N GLU O 355 " --> pdb=" O LYS O 243 " (cutoff:3.500A) removed outlier: 7.583A pdb=" N VAL O 297 " --> pdb=" O LYS O 243 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N LYS O 245 " --> pdb=" O VAL O 297 " (cutoff:3.500A) removed outlier: 7.950A pdb=" N ILE O 299 " --> pdb=" O LYS O 245 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N ALA O 247 " --> pdb=" O ILE O 299 " (cutoff:3.500A) removed outlier: 6.361A pdb=" N VAL O 298 " --> pdb=" O VAL O 320 " (cutoff:3.500A) Processing sheet with id= CO, first strand: chain 'O' and resid 485 through 487 removed outlier: 3.532A pdb=" N LYS O 492 " --> pdb=" O ASP O 487 " (cutoff:3.500A) Processing sheet with id= CP, first strand: chain 'O' and resid 526 through 531 removed outlier: 4.574A pdb=" N ILE O 526 " --> pdb=" O ASP P 47 " (cutoff:3.500A) removed outlier: 7.454A pdb=" N MET P 49 " --> pdb=" O ILE O 526 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N ASP O 528 " --> pdb=" O MET P 49 " (cutoff:3.500A) removed outlier: 7.839A pdb=" N ILE P 51 " --> pdb=" O ASP O 528 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N ILE O 530 " --> pdb=" O ILE P 51 " (cutoff:3.500A) Processing sheet with id= CQ, first strand: chain 'P' and resid 142 through 143 Processing sheet with id= CR, first strand: chain 'P' and resid 207 through 213 removed outlier: 6.394A pdb=" N LYS P 208 " --> pdb=" O ILE P 381 " (cutoff:3.500A) removed outlier: 7.401A pdb=" N LEU P 383 " --> pdb=" O LYS P 208 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N ASP P 210 " --> pdb=" O LEU P 383 " (cutoff:3.500A) removed outlier: 8.016A pdb=" N GLY P 385 " --> pdb=" O ASP P 210 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N LYS P 212 " --> pdb=" O GLY P 385 " (cutoff:3.500A) Processing sheet with id= CS, first strand: chain 'P' and resid 226 through 228 removed outlier: 6.938A pdb=" N TYR P 353 " --> pdb=" O LYS P 245 " (cutoff:3.500A) removed outlier: 6.936A pdb=" N LYS P 245 " --> pdb=" O TYR P 353 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N GLU P 355 " --> pdb=" O LYS P 243 " (cutoff:3.500A) Processing sheet with id= CT, first strand: chain 'P' and resid 252 through 253 Processing sheet with id= CU, first strand: chain 'P' and resid 485 through 486 3780 hydrogen bonds defined for protein. 10833 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: 26.20 Time building geometry restraints manager: 21.14 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.14 - 1.30: 11627 1.30 - 1.45: 16869 1.45 - 1.61: 33899 1.61 - 1.76: 742 1.76 - 1.92: 447 Bond restraints: 63584 Sorted by residual: bond pdb=" CA GLY I 485 " pdb=" C GLY I 485 " ideal model delta sigma weight residual 1.516 1.626 -0.111 8.90e-03 1.26e+04 1.54e+02 bond pdb=" CA ILE L 72 " pdb=" CB ILE L 72 " ideal model delta sigma weight residual 1.542 1.395 0.147 1.26e-02 6.30e+03 1.35e+02 bond pdb=" CA SER N 499 " pdb=" C SER N 499 " ideal model delta sigma weight residual 1.523 1.373 0.150 1.35e-02 5.49e+03 1.23e+02 bond pdb=" CA LYS F 243 " pdb=" C LYS F 243 " ideal model delta sigma weight residual 1.530 1.401 0.129 1.17e-02 7.31e+03 1.22e+02 bond pdb=" CA VAL M 241 " pdb=" C VAL M 241 " ideal model delta sigma weight residual 1.522 1.386 0.136 1.24e-02 6.50e+03 1.20e+02 ... (remaining 63579 not shown) Histogram of bond angle deviations from ideal: 82.72 - 93.87: 79 93.87 - 105.02: 3189 105.02 - 116.17: 39182 116.17 - 127.32: 41624 127.32 - 138.47: 1686 Bond angle restraints: 85760 Sorted by residual: angle pdb=" CA THR G 347 " pdb=" C THR G 347 " pdb=" N PRO G 348 " ideal model delta sigma weight residual 117.96 130.74 -12.78 8.10e-01 1.52e+00 2.49e+02 angle pdb=" CA THR M 347 " pdb=" C THR M 347 " pdb=" N PRO M 348 " ideal model delta sigma weight residual 117.96 130.24 -12.28 8.10e-01 1.52e+00 2.30e+02 angle pdb=" CA PHE I 170 " pdb=" CB PHE I 170 " pdb=" CG PHE I 170 " ideal model delta sigma weight residual 113.80 127.35 -13.55 1.00e+00 1.00e+00 1.84e+02 angle pdb=" O GLU L 193 " pdb=" C GLU L 193 " pdb=" N PRO L 194 " ideal model delta sigma weight residual 121.71 113.26 8.45 6.40e-01 2.44e+00 1.74e+02 angle pdb=" O GLY L 438 " pdb=" C GLY L 438 " pdb=" N LYS L 439 " ideal model delta sigma weight residual 122.77 110.73 12.04 9.50e-01 1.11e+00 1.61e+02 ... (remaining 85755 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 19.37: 35758 19.37 - 38.73: 3109 38.73 - 58.10: 720 58.10 - 77.46: 279 77.46 - 96.83: 134 Dihedral angle restraints: 40000 sinusoidal: 16016 harmonic: 23984 Sorted by residual: dihedral pdb=" C PRO H 455 " pdb=" N PRO H 455 " pdb=" CA PRO H 455 " pdb=" CB PRO H 455 " ideal model delta harmonic sigma weight residual -120.70 -153.84 33.14 0 2.50e+00 1.60e-01 1.76e+02 dihedral pdb=" C PRO G 455 " pdb=" N PRO G 455 " pdb=" CA PRO G 455 " pdb=" CB PRO G 455 " ideal model delta harmonic sigma weight residual -120.70 -153.50 32.80 0 2.50e+00 1.60e-01 1.72e+02 dihedral pdb=" C PRO K 455 " pdb=" N PRO K 455 " pdb=" CA PRO K 455 " pdb=" CB PRO K 455 " ideal model delta harmonic sigma weight residual -120.70 -153.05 32.35 0 2.50e+00 1.60e-01 1.67e+02 ... (remaining 39997 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.290: 8813 0.290 - 0.580: 1487 0.580 - 0.870: 80 0.870 - 1.160: 10 1.160 - 1.450: 10 Chirality restraints: 10400 Sorted by residual: chirality pdb=" CA PRO G 455 " pdb=" N PRO G 455 " pdb=" C PRO G 455 " pdb=" CB PRO G 455 " both_signs ideal model delta sigma weight residual False 2.72 1.27 1.45 2.00e-01 2.50e+01 5.26e+01 chirality pdb=" CA PRO H 455 " pdb=" N PRO H 455 " pdb=" C PRO H 455 " pdb=" CB PRO H 455 " both_signs ideal model delta sigma weight residual False 2.72 1.31 1.41 2.00e-01 2.50e+01 4.98e+01 chirality pdb=" CA PRO K 455 " pdb=" N PRO K 455 " pdb=" C PRO K 455 " pdb=" CB PRO K 455 " both_signs ideal model delta sigma weight residual False 2.72 1.31 1.41 2.00e-01 2.50e+01 4.94e+01 ... (remaining 10397 not shown) Planarity restraints: 11040 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR E 498 " 0.303 2.00e-02 2.50e+03 2.01e-01 8.11e+02 pdb=" CG TYR E 498 " -0.043 2.00e-02 2.50e+03 pdb=" CD1 TYR E 498 " -0.120 2.00e-02 2.50e+03 pdb=" CD2 TYR E 498 " -0.084 2.00e-02 2.50e+03 pdb=" CE1 TYR E 498 " -0.181 2.00e-02 2.50e+03 pdb=" CE2 TYR E 498 " -0.192 2.00e-02 2.50e+03 pdb=" CZ TYR E 498 " -0.052 2.00e-02 2.50e+03 pdb=" OH TYR E 498 " 0.370 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR A 447 " 0.239 2.00e-02 2.50e+03 1.55e-01 4.80e+02 pdb=" CG TYR A 447 " -0.066 2.00e-02 2.50e+03 pdb=" CD1 TYR A 447 " -0.063 2.00e-02 2.50e+03 pdb=" CD2 TYR A 447 " -0.071 2.00e-02 2.50e+03 pdb=" CE1 TYR A 447 " -0.134 2.00e-02 2.50e+03 pdb=" CE2 TYR A 447 " -0.107 2.00e-02 2.50e+03 pdb=" CZ TYR A 447 " -0.088 2.00e-02 2.50e+03 pdb=" OH TYR A 447 " 0.290 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR D 282 " -0.222 2.00e-02 2.50e+03 1.45e-01 4.18e+02 pdb=" CG TYR D 282 " 0.014 2.00e-02 2.50e+03 pdb=" CD1 TYR D 282 " 0.109 2.00e-02 2.50e+03 pdb=" CD2 TYR D 282 " 0.074 2.00e-02 2.50e+03 pdb=" CE1 TYR D 282 " 0.107 2.00e-02 2.50e+03 pdb=" CE2 TYR D 282 " 0.139 2.00e-02 2.50e+03 pdb=" CZ TYR D 282 " 0.041 2.00e-02 2.50e+03 pdb=" OH TYR D 282 " -0.262 2.00e-02 2.50e+03 ... (remaining 11037 not shown) Histogram of nonbonded interaction distances: 2.35 - 2.86: 16260 2.86 - 3.37: 60522 3.37 - 3.88: 98216 3.88 - 4.39: 115000 4.39 - 4.90: 188918 Nonbonded interactions: 478916 Sorted by model distance: nonbonded pdb=" N LEU I 195 " pdb=" O LEU I 195 " model vdw 2.352 2.496 nonbonded pdb=" N MET G 237 " pdb=" O MET G 237 " model vdw 2.374 2.496 nonbonded pdb=" N ARG C 338 " pdb=" O ARG C 338 " model vdw 2.402 2.496 nonbonded pdb=" N THR B 267 " pdb=" N SER B 268 " model vdw 2.413 2.560 nonbonded pdb=" N ASN B 483 " pdb=" O ASN B 483 " model vdw 2.418 2.496 ... (remaining 478911 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' } Set up NCS constraints Number of NCS constrained groups: 1 pdb_interpretation.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 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' } Set refine NCS operators NCS operators will be refined. Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.310 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.060 Extract box with map and model: 7.750 Check model and map are aligned: 0.710 Set scattering table: 0.450 Process input model: 135.900 Find NCS groups from input model: 3.550 Set up NCS constraints: 0.330 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.020 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.330 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 152.410 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5164 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 : 0.034 0.154 63584 Z= 2.194 Angle : 3.601 21.122 85760 Z= 2.422 Chirality : 0.210 1.450 10400 Planarity : 0.033 0.409 11040 Dihedral : 17.580 96.828 24448 Min Nonbonded Distance : 2.352 Molprobity Statistics. All-atom Clashscore : 1.73 Ramachandran Plot: Outliers : 3.48 % Allowed : 6.44 % Favored : 90.07 % Rotamer: Outliers : 4.08 % Allowed : 9.62 % Favored : 86.30 % Cbeta Deviations : 6.46 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 14.45 % Twisted General : 1.22 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.28 (0.08), residues: 8272 helix: -2.26 (0.07), residues: 4384 sheet: 0.07 (0.22), residues: 528 loop : -2.26 (0.09), residues: 3360 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.059 0.016 HIS O 118 PHE 0.200 0.040 PHE C 311 TYR 0.370 0.055 TYR E 498 ARG 0.107 0.014 ARG D 406 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16544 Ramachandran restraints generated. 8272 Oldfield, 0 Emsley, 8272 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16544 Ramachandran restraints generated. 8272 Oldfield, 0 Emsley, 8272 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 138 residues out of total 427 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 117 time to evaluate : 0.349 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 21 outliers final: 4 residues processed: 135 average time/residue: 0.1458 time to fit residues: 23.6249 Evaluate side-chains 66 residues out of total 427 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 62 time to evaluate : 0.349 Switching outliers to nearest non-outliers revert: symmetry clash outliers start: 4 outliers final: 1 residues processed: 4 average time/residue: 0.0316 time to fit residues: 0.7068 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 816 random chunks: chunk 689 optimal weight: 6.9990 chunk 618 optimal weight: 10.0000 chunk 343 optimal weight: 0.0970 chunk 211 optimal weight: 0.2980 chunk 417 optimal weight: 5.9990 chunk 330 optimal weight: 1.9990 chunk 639 optimal weight: 1.9990 chunk 247 optimal weight: 7.9990 chunk 388 optimal weight: 20.0000 chunk 476 optimal weight: 0.7980 chunk 741 optimal weight: 8.9990 overall best weight: 1.0382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** N 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 511 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5381 moved from start: 0.9938 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.123 63584 Z= 0.276 Angle : 0.981 20.850 85760 Z= 0.518 Chirality : 0.051 0.335 10400 Planarity : 0.010 0.200 11040 Dihedral : 7.278 37.622 8816 Min Nonbonded Distance : 2.074 Molprobity Statistics. All-atom Clashscore : 15.86 Ramachandran Plot: Outliers : 3.29 % Allowed : 4.64 % Favored : 92.07 % Rotamer: Outliers : 0.23 % Allowed : 4.22 % Favored : 95.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 1.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.91 (0.09), residues: 8272 helix: 0.25 (0.07), residues: 4448 sheet: -0.24 (0.14), residues: 1104 loop : -2.12 (0.11), residues: 2720 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.002 HIS D 477 PHE 0.052 0.005 PHE I 170 TYR 0.017 0.001 TYR B 447 ARG 0.005 0.001 ARG K 476 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15510 Ramachandran restraints generated. 7755 Oldfield, 0 Emsley, 7755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15510 Ramachandran restraints generated. 7755 Oldfield, 0 Emsley, 7755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 78 residues out of total 427 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 77 time to evaluate : 0.352 Fit side-chains revert: symmetry clash outliers start: 1 outliers final: 0 residues processed: 78 average time/residue: 0.1267 time to fit residues: 12.4419 Evaluate side-chains 48 residues out of total 427 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 48 time to evaluate : 0.350 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 0.4810 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 816 random chunks: chunk 411 optimal weight: 5.9990 chunk 229 optimal weight: 0.0980 chunk 616 optimal weight: 0.8980 chunk 504 optimal weight: 9.9990 chunk 204 optimal weight: 30.0000 chunk 742 optimal weight: 0.6980 chunk 801 optimal weight: 5.9990 chunk 661 optimal weight: 7.9990 chunk 736 optimal weight: 0.2980 chunk 253 optimal weight: 4.9990 chunk 595 optimal weight: 0.0980 overall best weight: 0.4180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** N 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5411 moved from start: 1.0298 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.092 63584 Z= 0.215 Angle : 0.851 18.613 85760 Z= 0.442 Chirality : 0.047 0.281 10400 Planarity : 0.008 0.185 11040 Dihedral : 6.093 31.540 8816 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 14.08 Ramachandran Plot: Outliers : 1.74 % Allowed : 3.48 % Favored : 94.78 % Rotamer: Outliers : 0.00 % Allowed : 2.58 % Favored : 97.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 6.25 % 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 (0.09), residues: 8272 helix: 1.31 (0.08), residues: 4496 sheet: -0.08 (0.14), residues: 1136 loop : -2.08 (0.10), residues: 2640 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HIS G 74 PHE 0.029 0.003 PHE D 369 TYR 0.017 0.001 TYR M 447 ARG 0.007 0.001 ARG B 31 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15510 Ramachandran restraints generated. 7755 Oldfield, 0 Emsley, 7755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15510 Ramachandran restraints generated. 7755 Oldfield, 0 Emsley, 7755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 74 residues out of total 427 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 74 time to evaluate : 0.354 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 74 average time/residue: 0.1929 time to fit residues: 16.7972 Evaluate side-chains 50 residues out of total 427 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 50 time to evaluate : 0.355 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 0.4904 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 816 random chunks: chunk 733 optimal weight: 9.9990 chunk 558 optimal weight: 4.9990 chunk 385 optimal weight: 0.3980 chunk 82 optimal weight: 8.9990 chunk 354 optimal weight: 0.9990 chunk 498 optimal weight: 9.9990 chunk 745 optimal weight: 7.9990 chunk 788 optimal weight: 20.0000 chunk 389 optimal weight: 30.0000 chunk 706 optimal weight: 9.9990 chunk 212 optimal weight: 0.9990 overall best weight: 3.0788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** N 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5658 moved from start: 1.0351 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.071 63584 Z= 0.199 Angle : 0.764 17.402 85760 Z= 0.403 Chirality : 0.045 0.257 10400 Planarity : 0.008 0.178 11040 Dihedral : 5.444 33.245 8816 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 14.41 Ramachandran Plot: Outliers : 0.77 % Allowed : 5.03 % Favored : 94.20 % Rotamer: Outliers : 0.00 % Allowed : 4.45 % Favored : 95.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 6.25 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.69 (0.09), residues: 8272 helix: 1.68 (0.08), residues: 4528 sheet: 0.19 (0.15), residues: 1104 loop : -1.63 (0.11), residues: 2640 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HIS P 74 PHE 0.024 0.003 PHE K 130 TYR 0.007 0.001 TYR N 432 ARG 0.005 0.001 ARG C 428 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15510 Ramachandran restraints generated. 7755 Oldfield, 0 Emsley, 7755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15510 Ramachandran restraints generated. 7755 Oldfield, 0 Emsley, 7755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 58 residues out of total 427 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 58 time to evaluate : 0.362 Fit side-chains revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 58 average time/residue: 0.1365 time to fit residues: 9.9833 Evaluate side-chains 44 residues out of total 427 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 44 time to evaluate : 0.353 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 0.4844 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 816 random chunks: chunk 656 optimal weight: 20.0000 chunk 447 optimal weight: 8.9990 chunk 11 optimal weight: 6.9990 chunk 587 optimal weight: 7.9990 chunk 325 optimal weight: 30.0000 chunk 673 optimal weight: 8.9990 chunk 545 optimal weight: 8.9990 chunk 0 optimal weight: 20.0000 chunk 402 optimal weight: 5.9990 chunk 707 optimal weight: 8.9990 chunk 199 optimal weight: 20.0000 overall best weight: 7.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** N 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6123 moved from start: 1.0782 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 63584 Z= 0.284 Angle : 0.877 16.433 85760 Z= 0.464 Chirality : 0.049 0.249 10400 Planarity : 0.008 0.174 11040 Dihedral : 5.937 32.746 8816 Min Nonbonded Distance : 2.105 Molprobity Statistics. All-atom Clashscore : 22.10 Ramachandran Plot: Outliers : 0.97 % Allowed : 4.84 % Favored : 94.20 % Rotamer: Outliers : 0.00 % Allowed : 4.45 % Favored : 95.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 6.25 % 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: 0.14 (0.09), residues: 8272 helix: 1.24 (0.07), residues: 4512 sheet: -0.07 (0.15), residues: 1024 loop : -1.81 (0.11), residues: 2736 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.002 HIS H 74 PHE 0.019 0.003 PHE L 369 TYR 0.015 0.003 TYR I 432 ARG 0.007 0.001 ARG C 396 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15510 Ramachandran restraints generated. 7755 Oldfield, 0 Emsley, 7755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15510 Ramachandran restraints generated. 7755 Oldfield, 0 Emsley, 7755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 49 residues out of total 427 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 49 time to evaluate : 0.358 Fit side-chains revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 49 average time/residue: 0.1571 time to fit residues: 9.5645 Evaluate side-chains 39 residues out of total 427 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 39 time to evaluate : 0.356 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 0.4872 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 816 random chunks: chunk 265 optimal weight: 0.0010 chunk 710 optimal weight: 8.9990 chunk 155 optimal weight: 9.9990 chunk 463 optimal weight: 2.9990 chunk 194 optimal weight: 1.9990 chunk 789 optimal weight: 0.0010 chunk 655 optimal weight: 5.9990 chunk 365 optimal weight: 1.9990 chunk 65 optimal weight: 0.0270 chunk 261 optimal weight: 7.9990 chunk 414 optimal weight: 9.9990 overall best weight: 0.8054 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 301 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5828 moved from start: 1.0775 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 63584 Z= 0.181 Angle : 0.743 14.099 85760 Z= 0.395 Chirality : 0.045 0.268 10400 Planarity : 0.007 0.167 11040 Dihedral : 5.324 32.814 8816 Min Nonbonded Distance : 2.190 Molprobity Statistics. All-atom Clashscore : 14.72 Ramachandran Plot: Outliers : 0.77 % Allowed : 4.45 % Favored : 94.78 % Rotamer: Outliers : 0.00 % Allowed : 1.64 % Favored : 98.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 6.25 % 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: 0.59 (0.09), residues: 8272 helix: 1.61 (0.08), residues: 4528 sheet: -0.06 (0.15), residues: 1056 loop : -1.57 (0.11), residues: 2688 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS C 234 PHE 0.025 0.003 PHE B 369 TYR 0.009 0.001 TYR A 200 ARG 0.003 0.000 ARG L 428 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14476 Ramachandran restraints generated. 7238 Oldfield, 0 Emsley, 7238 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14476 Ramachandran restraints generated. 7238 Oldfield, 0 Emsley, 7238 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 54 residues out of total 427 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 54 time to evaluate : 0.356 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 54 average time/residue: 0.1219 time to fit residues: 8.5415 Evaluate side-chains 45 residues out of total 427 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 45 time to evaluate : 0.354 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 0.4824 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 816 random chunks: chunk 761 optimal weight: 10.0000 chunk 88 optimal weight: 30.0000 chunk 449 optimal weight: 2.9990 chunk 576 optimal weight: 5.9990 chunk 446 optimal weight: 5.9990 chunk 664 optimal weight: 10.0000 chunk 440 optimal weight: 0.0570 chunk 786 optimal weight: 10.0000 chunk 492 optimal weight: 5.9990 chunk 479 optimal weight: 5.9990 chunk 363 optimal weight: 0.9990 overall best weight: 3.2106 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** N 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5946 moved from start: 1.0916 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.062 63584 Z= 0.191 Angle : 0.727 13.876 85760 Z= 0.386 Chirality : 0.045 0.254 10400 Planarity : 0.007 0.165 11040 Dihedral : 5.148 33.155 8816 Min Nonbonded Distance : 2.189 Molprobity Statistics. All-atom Clashscore : 16.64 Ramachandran Plot: Outliers : 0.77 % Allowed : 4.84 % Favored : 94.39 % Rotamer: Outliers : 0.00 % Allowed : 0.94 % Favored : 99.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 6.25 % 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: 0.81 (0.09), residues: 8272 helix: 1.91 (0.08), residues: 4528 sheet: -0.02 (0.15), residues: 1024 loop : -1.67 (0.11), residues: 2720 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS P 74 PHE 0.010 0.002 PHE B 130 TYR 0.009 0.001 TYR E 432 ARG 0.003 0.000 ARG K 396 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14476 Ramachandran restraints generated. 7238 Oldfield, 0 Emsley, 7238 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14476 Ramachandran restraints generated. 7238 Oldfield, 0 Emsley, 7238 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 52 residues out of total 427 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 52 time to evaluate : 0.356 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 52 average time/residue: 0.1250 time to fit residues: 8.4517 Evaluate side-chains 40 residues out of total 427 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 40 time to evaluate : 0.357 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 0.4900 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 816 random chunks: chunk 486 optimal weight: 8.9990 chunk 314 optimal weight: 2.9990 chunk 469 optimal weight: 10.0000 chunk 236 optimal weight: 0.6980 chunk 154 optimal weight: 9.9990 chunk 152 optimal weight: 7.9990 chunk 500 optimal weight: 0.0670 chunk 535 optimal weight: 3.9990 chunk 388 optimal weight: 8.9990 chunk 73 optimal weight: 0.0470 chunk 618 optimal weight: 6.9990 overall best weight: 1.5620 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** N 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5851 moved from start: 1.1013 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 63584 Z= 0.175 Angle : 0.686 12.605 85760 Z= 0.371 Chirality : 0.044 0.262 10400 Planarity : 0.007 0.162 11040 Dihedral : 5.034 32.494 8816 Min Nonbonded Distance : 2.174 Molprobity Statistics. All-atom Clashscore : 13.98 Ramachandran Plot: Outliers : 0.58 % Allowed : 5.61 % Favored : 93.81 % Rotamer: Outliers : 0.00 % Allowed : 1.41 % Favored : 98.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 6.25 % 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: 0.90 (0.09), residues: 8272 helix: 2.03 (0.08), residues: 4464 sheet: -0.05 (0.15), residues: 1056 loop : -1.61 (0.11), residues: 2752 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS P 477 PHE 0.007 0.002 PHE B 130 TYR 0.008 0.001 TYR C 282 ARG 0.002 0.000 ARG B 396 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14476 Ramachandran restraints generated. 7238 Oldfield, 0 Emsley, 7238 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14476 Ramachandran restraints generated. 7238 Oldfield, 0 Emsley, 7238 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 48 residues out of total 427 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 48 time to evaluate : 0.356 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 48 average time/residue: 0.1121 time to fit residues: 7.2053 Evaluate side-chains 43 residues out of total 427 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 43 time to evaluate : 0.352 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 0.4800 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 816 random chunks: chunk 715 optimal weight: 10.0000 chunk 753 optimal weight: 8.9990 chunk 687 optimal weight: 0.0470 chunk 732 optimal weight: 8.9990 chunk 441 optimal weight: 5.9990 chunk 319 optimal weight: 0.9990 chunk 575 optimal weight: 0.9980 chunk 224 optimal weight: 9.9990 chunk 662 optimal weight: 8.9990 chunk 693 optimal weight: 10.0000 chunk 730 optimal weight: 0.9990 overall best weight: 1.8084 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** N 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5847 moved from start: 1.1093 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 63584 Z= 0.179 Angle : 0.724 13.536 85760 Z= 0.387 Chirality : 0.045 0.276 10400 Planarity : 0.007 0.164 11040 Dihedral : 4.985 35.326 8816 Min Nonbonded Distance : 2.175 Molprobity Statistics. All-atom Clashscore : 14.67 Ramachandran Plot: Outliers : 0.58 % Allowed : 4.64 % Favored : 94.78 % Rotamer: Outliers : 0.00 % Allowed : 0.47 % Favored : 99.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 6.25 % 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: 0.72 (0.09), residues: 8272 helix: 1.78 (0.08), residues: 4528 sheet: 0.04 (0.15), residues: 1024 loop : -1.64 (0.11), residues: 2720 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS J 118 PHE 0.014 0.002 PHE G 105 TYR 0.008 0.001 TYR E 282 ARG 0.002 0.000 ARG C 396 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14476 Ramachandran restraints generated. 7238 Oldfield, 0 Emsley, 7238 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14476 Ramachandran restraints generated. 7238 Oldfield, 0 Emsley, 7238 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 52 residues out of total 427 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 52 time to evaluate : 0.362 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 52 average time/residue: 0.1260 time to fit residues: 8.5003 Evaluate side-chains 42 residues out of total 427 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 42 time to evaluate : 0.360 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 0.5365 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 816 random chunks: chunk 481 optimal weight: 0.6980 chunk 775 optimal weight: 0.0170 chunk 473 optimal weight: 0.4980 chunk 367 optimal weight: 9.9990 chunk 538 optimal weight: 2.9990 chunk 812 optimal weight: 7.9990 chunk 748 optimal weight: 10.0000 chunk 647 optimal weight: 0.0020 chunk 67 optimal weight: 4.9990 chunk 500 optimal weight: 0.1980 chunk 396 optimal weight: 2.9990 overall best weight: 0.2826 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** N 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 477 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5742 moved from start: 1.1247 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 63584 Z= 0.177 Angle : 0.719 12.755 85760 Z= 0.386 Chirality : 0.046 0.272 10400 Planarity : 0.007 0.163 11040 Dihedral : 4.927 34.364 8816 Min Nonbonded Distance : 2.181 Molprobity Statistics. All-atom Clashscore : 12.65 Ramachandran Plot: Outliers : 0.58 % Allowed : 5.03 % Favored : 94.39 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 6.25 % 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: 0.62 (0.09), residues: 8272 helix: 1.65 (0.08), residues: 4544 sheet: 0.05 (0.15), residues: 1056 loop : -1.63 (0.12), residues: 2672 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS B 477 PHE 0.020 0.002 PHE J 130 TYR 0.011 0.001 TYR B 200 ARG 0.003 0.000 ARG F 396 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14476 Ramachandran restraints generated. 7238 Oldfield, 0 Emsley, 7238 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14476 Ramachandran restraints generated. 7238 Oldfield, 0 Emsley, 7238 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 56 residues out of total 427 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 56 time to evaluate : 0.354 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 56 average time/residue: 0.1184 time to fit residues: 8.6527 Evaluate side-chains 46 residues out of total 427 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 46 time to evaluate : 0.350 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 0.4802 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 816 random chunks: chunk 514 optimal weight: 7.9990 chunk 689 optimal weight: 8.9990 chunk 198 optimal weight: 4.9990 chunk 596 optimal weight: 10.0000 chunk 95 optimal weight: 8.9990 chunk 179 optimal weight: 8.9990 chunk 648 optimal weight: 0.9990 chunk 271 optimal weight: 8.9990 chunk 665 optimal weight: 5.9990 chunk 82 optimal weight: 5.9990 chunk 119 optimal weight: 0.0030 overall best weight: 3.5998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4000 r_free = 0.4000 target = 0.113719 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 68)----------------| | r_work = 0.3712 r_free = 0.3712 target = 0.100119 restraints weight = 22752.724| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3733 r_free = 0.3733 target = 0.101125 restraints weight = 17756.985| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3741 r_free = 0.3741 target = 0.101460 restraints weight = 14517.777| |-----------------------------------------------------------------------------| r_work (final): 0.3728 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6990 moved from start: 1.1371 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 63584 Z= 0.202 Angle : 0.737 13.137 85760 Z= 0.396 Chirality : 0.047 0.271 10400 Planarity : 0.007 0.163 11040 Dihedral : 4.964 34.903 8816 Min Nonbonded Distance : 2.171 Molprobity Statistics. All-atom Clashscore : 16.48 Ramachandran Plot: Outliers : 0.58 % Allowed : 4.45 % Favored : 94.97 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 6.25 % 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: 0.64 (0.09), residues: 8272 helix: 1.67 (0.08), residues: 4496 sheet: 0.17 (0.15), residues: 1024 loop : -1.62 (0.11), residues: 2752 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS D 74 PHE 0.020 0.002 PHE K 369 TYR 0.012 0.002 TYR D 200 ARG 0.003 0.001 ARG O 396 =============================================================================== Job complete usr+sys time: 4488.39 seconds wall clock time: 84 minutes 29.33 seconds (5069.33 seconds total)