Starting phenix.real_space_refine on Wed Mar 20 17:57:10 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6kig_9995/03_2024/6kig_9995_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6kig_9995/03_2024/6kig_9995.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6kig_9995/03_2024/6kig_9995.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6kig_9995/03_2024/6kig_9995.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6kig_9995/03_2024/6kig_9995_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6kig_9995/03_2024/6kig_9995_updated.pdb" } resolution = 2.9 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 Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.005 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: 7 Type Number sf(0) Gaussians Fe 36 7.16 5 P 45 5.49 5 Mg 594 5.21 5 S 342 5.16 5 C 101817 2.51 5 N 18927 2.21 5 O 21261 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 36": "NH1" <-> "NH2" Residue "A PHE 289": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 383": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 445": "NH1" <-> "NH2" Residue "A TYR 467": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 474": "NH1" <-> "NH2" Residue "A ARG 591": "NH1" <-> "NH2" Residue "A PHE 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 702": "NH1" <-> "NH2" Residue "A TYR 743": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 19": "NH1" <-> "NH2" Residue "B TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 130": "NH1" <-> "NH2" Residue "B ARG 162": "NH1" <-> "NH2" Residue "B PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 493": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 553": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 557": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 713": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 717": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 718": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 61": "OD1" <-> "OD2" Residue "C ARG 66": "NH1" <-> "NH2" Residue "C TYR 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 61": "NH1" <-> "NH2" Residue "D ARG 73": "NH1" <-> "NH2" Residue "D TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 120": "NH1" <-> "NH2" Residue "D TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 5": "NH1" <-> "NH2" Residue "E ARG 40": "NH1" <-> "NH2" Residue "I PHE 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 45": "NH1" <-> "NH2" Residue "1 PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 113": "NH1" <-> "NH2" Residue "1 PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 175": "NH1" <-> "NH2" Residue "1 PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 324": "NH1" <-> "NH2" Residue "1 ARG 332": "NH1" <-> "NH2" Residue "2 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 113": "NH1" <-> "NH2" Residue "2 ARG 175": "NH1" <-> "NH2" Residue "2 PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 324": "NH1" <-> "NH2" Residue "2 ARG 332": "NH1" <-> "NH2" Residue "3 PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 113": "NH1" <-> "NH2" Residue "3 ARG 127": "NH1" <-> "NH2" Residue "3 PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 175": "NH1" <-> "NH2" Residue "3 PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 309": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 324": "NH1" <-> "NH2" Residue "3 ARG 332": "NH1" <-> "NH2" Residue "4 TYR 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 113": "NH1" <-> "NH2" Residue "4 PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 175": "NH1" <-> "NH2" Residue "4 TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 309": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 324": "NH1" <-> "NH2" Residue "4 ARG 332": "NH1" <-> "NH2" Residue "5 PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 113": "NH1" <-> "NH2" Residue "5 PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 175": "NH1" <-> "NH2" Residue "5 TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 324": "NH1" <-> "NH2" Residue "5 ARG 332": "NH1" <-> "NH2" Residue "6 PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 113": "NH1" <-> "NH2" Residue "6 ARG 175": "NH1" <-> "NH2" Residue "6 TYR 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 309": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 324": "NH1" <-> "NH2" Residue "6 ARG 332": "NH1" <-> "NH2" Residue "G PHE 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 36": "NH1" <-> "NH2" Residue "G PHE 289": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 383": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 445": "NH1" <-> "NH2" Residue "G TYR 467": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 474": "NH1" <-> "NH2" Residue "G ARG 591": "NH1" <-> "NH2" Residue "G PHE 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 702": "NH1" <-> "NH2" Residue "G TYR 743": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 19": "NH1" <-> "NH2" Residue "H TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 130": "NH1" <-> "NH2" Residue "H ARG 162": "NH1" <-> "NH2" Residue "H PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 493": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 553": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 557": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 713": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 717": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 718": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 61": "OD1" <-> "OD2" Residue "N ARG 66": "NH1" <-> "NH2" Residue "N TYR 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 61": "NH1" <-> "NH2" Residue "O ARG 73": "NH1" <-> "NH2" Residue "O TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 120": "NH1" <-> "NH2" Residue "O TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 5": "NH1" <-> "NH2" Residue "Q ARG 40": "NH1" <-> "NH2" Residue "S PHE 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 45": "NH1" <-> "NH2" Residue "Y PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 113": "NH1" <-> "NH2" Residue "Y PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 175": "NH1" <-> "NH2" Residue "Y PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 324": "NH1" <-> "NH2" Residue "Y ARG 332": "NH1" <-> "NH2" Residue "Z PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 113": "NH1" <-> "NH2" Residue "Z ARG 175": "NH1" <-> "NH2" Residue "Z PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 324": "NH1" <-> "NH2" Residue "Z ARG 332": "NH1" <-> "NH2" Residue "a PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 113": "NH1" <-> "NH2" Residue "a ARG 127": "NH1" <-> "NH2" Residue "a PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 175": "NH1" <-> "NH2" Residue "a PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 309": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 324": "NH1" <-> "NH2" Residue "a ARG 332": "NH1" <-> "NH2" Residue "b TYR 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 113": "NH1" <-> "NH2" Residue "b PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 175": "NH1" <-> "NH2" Residue "b TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 309": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 324": "NH1" <-> "NH2" Residue "b ARG 332": "NH1" <-> "NH2" Residue "c PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 113": "NH1" <-> "NH2" Residue "c PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 175": "NH1" <-> "NH2" Residue "c TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 324": "NH1" <-> "NH2" Residue "c ARG 332": "NH1" <-> "NH2" Residue "d PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 113": "NH1" <-> "NH2" Residue "d ARG 175": "NH1" <-> "NH2" Residue "d TYR 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 309": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 324": "NH1" <-> "NH2" Residue "d ARG 332": "NH1" <-> "NH2" Residue "e PHE 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 36": "NH1" <-> "NH2" Residue "e PHE 289": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 383": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 445": "NH1" <-> "NH2" Residue "e TYR 467": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 474": "NH1" <-> "NH2" Residue "e ARG 591": "NH1" <-> "NH2" Residue "e PHE 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 702": "NH1" <-> "NH2" Residue "e TYR 743": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 19": "NH1" <-> "NH2" Residue "f TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 130": "NH1" <-> "NH2" Residue "f ARG 162": "NH1" <-> "NH2" Residue "f PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 493": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 553": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 557": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 713": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 717": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 718": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 61": "OD1" <-> "OD2" Residue "g ARG 66": "NH1" <-> "NH2" Residue "g TYR 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 61": "NH1" <-> "NH2" Residue "h ARG 73": "NH1" <-> "NH2" Residue "h TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 120": "NH1" <-> "NH2" Residue "h TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 5": "NH1" <-> "NH2" Residue "i ARG 40": "NH1" <-> "NH2" Residue "k PHE 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 45": "NH1" <-> "NH2" Residue "q PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 113": "NH1" <-> "NH2" Residue "q PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 175": "NH1" <-> "NH2" Residue "q PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 324": "NH1" <-> "NH2" Residue "q ARG 332": "NH1" <-> "NH2" Residue "r PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 113": "NH1" <-> "NH2" Residue "r ARG 175": "NH1" <-> "NH2" Residue "r PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 324": "NH1" <-> "NH2" Residue "r ARG 332": "NH1" <-> "NH2" Residue "s PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 113": "NH1" <-> "NH2" Residue "s ARG 127": "NH1" <-> "NH2" Residue "s PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 175": "NH1" <-> "NH2" Residue "s PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 309": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 324": "NH1" <-> "NH2" Residue "s ARG 332": "NH1" <-> "NH2" Residue "t TYR 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 113": "NH1" <-> "NH2" Residue "t PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 175": "NH1" <-> "NH2" Residue "t TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 309": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 324": "NH1" <-> "NH2" Residue "t ARG 332": "NH1" <-> "NH2" Residue "u PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 113": "NH1" <-> "NH2" Residue "u PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 175": "NH1" <-> "NH2" Residue "u TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 324": "NH1" <-> "NH2" Residue "u ARG 332": "NH1" <-> "NH2" Residue "v PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 113": "NH1" <-> "NH2" Residue "v ARG 175": "NH1" <-> "NH2" Residue "v TYR 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 309": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 324": "NH1" <-> "NH2" Residue "v ARG 332": "NH1" <-> "NH2" Time to flip residues: 0.23s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 143022 Number of models: 1 Model: "" Number of chains: 108 Chain: "A" Number of atoms: 5865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 751, 5865 Classifications: {'peptide': 751} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 31, 'TRANS': 719} Chain: "B" Number of atoms: 5789 Number of conformers: 1 Conformer: "" Number of residues, atoms: 733, 5789 Classifications: {'peptide': 733} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 29, 'TRANS': 702} Chain: "C" Number of atoms: 598 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 598 Classifications: {'peptide': 80} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PTRANS': 4, 'TRANS': 74} Chain: "D" Number of atoms: 1098 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1098 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 131} Chain: "E" Number of atoms: 543 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 543 Classifications: {'peptide': 71} Link IDs: {'PTRANS': 2, 'TRANS': 68} Chain: "F" Number of atoms: 1036 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1036 Classifications: {'peptide': 136} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 127} Chain: "I" Number of atoms: 282 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 282 Classifications: {'peptide': 38} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 34} Chain: "J" Number of atoms: 335 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 335 Classifications: {'peptide': 41} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 37} Chain: "K" Number of atoms: 549 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 549 Classifications: {'peptide': 78} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 71} Chain: "L" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 164, 1210 Classifications: {'peptide': 164} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 151} Chain: "M" Number of atoms: 228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 228 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 27} Chain: "1" Number of atoms: 2605 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2605 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 14, 'TRANS': 324} Chain: "2" Number of atoms: 2605 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2605 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 14, 'TRANS': 324} Chain: "3" Number of atoms: 2605 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2605 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 14, 'TRANS': 324} Chain: "4" Number of atoms: 2605 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2605 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 14, 'TRANS': 324} Chain: "5" Number of atoms: 2605 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2605 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 14, 'TRANS': 324} Chain: "6" Number of atoms: 2605 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2605 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 14, 'TRANS': 324} Chain: "G" Number of atoms: 5865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 751, 5865 Classifications: {'peptide': 751} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 31, 'TRANS': 719} Chain: "H" Number of atoms: 5789 Number of conformers: 1 Conformer: "" Number of residues, atoms: 733, 5789 Classifications: {'peptide': 733} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 29, 'TRANS': 702} Chain: "N" Number of atoms: 598 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 598 Classifications: {'peptide': 80} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PTRANS': 4, 'TRANS': 74} Chain: "O" Number of atoms: 1098 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1098 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 131} Chain: "Q" Number of atoms: 543 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 543 Classifications: {'peptide': 71} Link IDs: {'PTRANS': 2, 'TRANS': 68} Chain: "R" Number of atoms: 1036 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1036 Classifications: {'peptide': 136} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 127} Chain: "S" Number of atoms: 282 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 282 Classifications: {'peptide': 38} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 34} Chain: "T" Number of atoms: 335 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 335 Classifications: {'peptide': 41} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 37} Chain: "U" Number of atoms: 549 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 549 Classifications: {'peptide': 78} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 71} Chain: "V" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 164, 1210 Classifications: {'peptide': 164} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 151} Chain: "W" Number of atoms: 228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 228 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 27} Chain: "Y" Number of atoms: 2605 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2605 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 14, 'TRANS': 324} Chain: "Z" Number of atoms: 2605 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2605 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 14, 'TRANS': 324} Chain: "a" Number of atoms: 2605 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2605 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 14, 'TRANS': 324} Chain: "b" Number of atoms: 2605 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2605 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 14, 'TRANS': 324} Chain: "c" Number of atoms: 2605 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2605 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 14, 'TRANS': 324} Chain: "d" Number of atoms: 2605 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2605 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 14, 'TRANS': 324} Chain: "e" Number of atoms: 5865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 751, 5865 Classifications: {'peptide': 751} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 31, 'TRANS': 719} Chain: "f" Number of atoms: 5789 Number of conformers: 1 Conformer: "" Number of residues, atoms: 733, 5789 Classifications: {'peptide': 733} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 29, 'TRANS': 702} Chain: "g" Number of atoms: 598 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 598 Classifications: {'peptide': 80} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PTRANS': 4, 'TRANS': 74} Chain: "h" Number of atoms: 1098 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1098 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 131} Chain: "i" Number of atoms: 543 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 543 Classifications: {'peptide': 71} Link IDs: {'PTRANS': 2, 'TRANS': 68} Chain: "j" Number of atoms: 1036 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1036 Classifications: {'peptide': 136} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 127} Chain: "k" Number of atoms: 282 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 282 Classifications: {'peptide': 38} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 34} Chain: "l" Number of atoms: 335 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 335 Classifications: {'peptide': 41} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 37} Chain: "m" Number of atoms: 549 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 549 Classifications: {'peptide': 78} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 71} Chain: "n" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 164, 1210 Classifications: {'peptide': 164} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 151} Chain: "o" Number of atoms: 228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 228 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 27} Chain: "q" Number of atoms: 2605 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2605 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 14, 'TRANS': 324} Chain: "r" Number of atoms: 2605 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2605 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 14, 'TRANS': 324} Chain: "s" Number of atoms: 2605 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2605 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 14, 'TRANS': 324} Chain: "t" Number of atoms: 2605 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2605 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 14, 'TRANS': 324} Chain: "u" Number of atoms: 2605 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2605 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 14, 'TRANS': 324} Chain: "v" Number of atoms: 2605 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2605 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 14, 'TRANS': 324} Chain: "A" Number of atoms: 3453 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 3453 Unusual residues: {'BCR': 6, 'CLA': 45, 'LHG': 9, 'LMU': 2, 'PQN': 1, 'SF4': 1} Classifications: {'undetermined': 64} Link IDs: {None: 63} Unresolved non-hydrogen bonds: 265 Unresolved non-hydrogen angles: 313 Unresolved non-hydrogen dihedrals: 185 Unresolved non-hydrogen chiralities: 27 Planarities with less than four sites: {'CLA:plan-5': 2} Unresolved non-hydrogen planarities: 10 Chain: "B" Number of atoms: 3080 Number of conformers: 1 Conformer: "" Number of residues, atoms: 54, 3080 Unusual residues: {'BCR': 7, 'CLA': 41, 'LHG': 2, 'LMG': 1, 'LMU': 1, 'PQN': 1, 'SQD': 1} Classifications: {'undetermined': 54} Link IDs: {None: 53} Unresolved non-hydrogen bonds: 140 Unresolved non-hydrogen angles: 164 Unresolved non-hydrogen dihedrals: 86 Unresolved non-hydrogen chiralities: 10 Chain: "C" Number of atoms: 16 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 16 Unusual residues: {'SF4': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 150 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 150 Unusual residues: {'BCR': 1, 'CLA': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'CLA:plan-5': 1} Unresolved non-hydrogen planarities: 5 Chain: "I" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 84 Unusual residues: {'BCR': 1, 'LHG': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 5 Chain: "J" Number of atoms: 300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 300 Unusual residues: {'BCR': 3, 'CLA': 2, 'LMG': 1, 'LMU': 1} Classifications: {'undetermined': 7} Link IDs: {None: 6} Unresolved non-hydrogen bonds: 41 Unresolved non-hydrogen angles: 49 Unresolved non-hydrogen dihedrals: 51 Unresolved non-hydrogen chiralities: 6 Chain: "K" Number of atoms: 190 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 190 Unusual residues: {'BCR': 1, 'CLA': 3} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 45 Unresolved non-hydrogen angles: 54 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'CLA:plan-5': 1} Unresolved non-hydrogen planarities: 5 Chain: "L" Number of atoms: 529 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 529 Unusual residues: {'BCR': 4, 'CLA': 3, 'LHG': 3, 'SQD': 1} Classifications: {'undetermined': 11} Link IDs: {None: 10} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 25 Chain: "M" Number of atoms: 40 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 40 Unusual residues: {'BCR': 1} Classifications: {'undetermined': 1} Chain: "1" Number of atoms: 1178 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 1178 Unusual residues: {'BCR': 4, 'CLA': 17, 'LMU': 1, 'SQD': 1} Classifications: {'undetermined': 23} Link IDs: {None: 22} Unresolved non-hydrogen bonds: 177 Unresolved non-hydrogen angles: 215 Unresolved non-hydrogen dihedrals: 119 Unresolved non-hydrogen chiralities: 20 Planarities with less than four sites: {'CLA:plan-5': 4} Unresolved non-hydrogen planarities: 20 Chain: "2" Number of atoms: 1219 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 1219 Unusual residues: {'BCR': 4, 'CLA': 17, 'LMU': 1, 'SQD': 1} Classifications: {'undetermined': 23} Link IDs: {None: 22} Unresolved non-hydrogen bonds: 136 Unresolved non-hydrogen angles: 165 Unresolved non-hydrogen dihedrals: 96 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'CLA:plan-5': 2} Unresolved non-hydrogen planarities: 10 Chain: "3" Number of atoms: 1153 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 1153 Unusual residues: {'BCR': 4, 'CLA': 17, 'SQD': 1} Classifications: {'undetermined': 22} Link IDs: {None: 21} Unresolved non-hydrogen bonds: 166 Unresolved non-hydrogen angles: 197 Unresolved non-hydrogen dihedrals: 94 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'CLA:plan-5': 4} Unresolved non-hydrogen planarities: 20 Chain: "4" Number of atoms: 1046 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 1046 Unusual residues: {'BCR': 4, 'CLA': 17, 'SQD': 1} Classifications: {'undetermined': 22} Link IDs: {None: 21} Unresolved non-hydrogen bonds: 273 Unresolved non-hydrogen angles: 322 Unresolved non-hydrogen dihedrals: 161 Unresolved non-hydrogen chiralities: 25 Planarities with less than four sites: {'CLA:plan-5': 9} Unresolved non-hydrogen planarities: 45 Chain: "5" Number of atoms: 1046 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 1046 Unusual residues: {'BCR': 4, 'CLA': 17, 'SQD': 1} Classifications: {'undetermined': 22} Link IDs: {None: 21} Unresolved non-hydrogen bonds: 273 Unresolved non-hydrogen angles: 323 Unresolved non-hydrogen dihedrals: 161 Unresolved non-hydrogen chiralities: 25 Planarities with less than four sites: {'CLA:plan-5': 10} Unresolved non-hydrogen planarities: 49 Chain: "6" Number of atoms: 1009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 1009 Unusual residues: {'BCR': 4, 'CLA': 17, 'SQD': 1} Classifications: {'undetermined': 22} Link IDs: {None: 21} Unresolved non-hydrogen bonds: 310 Unresolved non-hydrogen angles: 367 Unresolved non-hydrogen dihedrals: 182 Unresolved non-hydrogen chiralities: 29 Planarities with less than four sites: {'CLA:plan-5': 12} Unresolved non-hydrogen planarities: 59 Chain: "G" Number of atoms: 3453 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 3453 Unusual residues: {'BCR': 6, 'CLA': 45, 'LHG': 9, 'LMU': 2, 'PQN': 1, 'SF4': 1} Classifications: {'undetermined': 64} Link IDs: {None: 63} Unresolved non-hydrogen bonds: 265 Unresolved non-hydrogen angles: 313 Unresolved non-hydrogen dihedrals: 185 Unresolved non-hydrogen chiralities: 27 Planarities with less than four sites: {'CLA:plan-5': 2} Unresolved non-hydrogen planarities: 10 Chain: "H" Number of atoms: 3080 Number of conformers: 1 Conformer: "" Number of residues, atoms: 54, 3080 Unusual residues: {'BCR': 7, 'CLA': 41, 'LHG': 2, 'LMG': 1, 'LMU': 1, 'PQN': 1, 'SQD': 1} Classifications: {'undetermined': 54} Link IDs: {None: 53} Unresolved non-hydrogen bonds: 140 Unresolved non-hydrogen angles: 164 Unresolved non-hydrogen dihedrals: 86 Unresolved non-hydrogen chiralities: 10 Chain: "N" Number of atoms: 16 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 16 Unusual residues: {'SF4': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "R" Number of atoms: 150 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 150 Unusual residues: {'BCR': 1, 'CLA': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'CLA:plan-5': 1} Unresolved non-hydrogen planarities: 5 Chain: "S" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 84 Unusual residues: {'BCR': 1, 'LHG': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 5 Chain: "T" Number of atoms: 300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 300 Unusual residues: {'BCR': 3, 'CLA': 2, 'LMG': 1, 'LMU': 1} Classifications: {'undetermined': 7} Link IDs: {None: 6} Unresolved non-hydrogen bonds: 41 Unresolved non-hydrogen angles: 49 Unresolved non-hydrogen dihedrals: 51 Unresolved non-hydrogen chiralities: 6 Chain: "U" Number of atoms: 190 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 190 Unusual residues: {'BCR': 1, 'CLA': 3} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 45 Unresolved non-hydrogen angles: 54 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'CLA:plan-5': 1} Unresolved non-hydrogen planarities: 5 Chain: "V" Number of atoms: 529 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 529 Unusual residues: {'BCR': 4, 'CLA': 3, 'LHG': 3, 'SQD': 1} Classifications: {'undetermined': 11} Link IDs: {None: 10} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 25 Chain: "W" Number of atoms: 40 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 40 Unusual residues: {'BCR': 1} Classifications: {'undetermined': 1} Chain: "Y" Number of atoms: 1178 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 1178 Unusual residues: {'BCR': 4, 'CLA': 17, 'LMU': 1, 'SQD': 1} Classifications: {'undetermined': 23} Link IDs: {None: 22} Unresolved non-hydrogen bonds: 177 Unresolved non-hydrogen angles: 215 Unresolved non-hydrogen dihedrals: 119 Unresolved non-hydrogen chiralities: 20 Planarities with less than four sites: {'CLA:plan-5': 4} Unresolved non-hydrogen planarities: 20 Chain: "Z" Number of atoms: 1219 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 1219 Unusual residues: {'BCR': 4, 'CLA': 17, 'LMU': 1, 'SQD': 1} Classifications: {'undetermined': 23} Link IDs: {None: 22} Unresolved non-hydrogen bonds: 136 Unresolved non-hydrogen angles: 165 Unresolved non-hydrogen dihedrals: 96 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'CLA:plan-5': 2} Unresolved non-hydrogen planarities: 10 Chain: "a" Number of atoms: 1153 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 1153 Unusual residues: {'BCR': 4, 'CLA': 17, 'SQD': 1} Classifications: {'undetermined': 22} Link IDs: {None: 21} Unresolved non-hydrogen bonds: 166 Unresolved non-hydrogen angles: 197 Unresolved non-hydrogen dihedrals: 94 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'CLA:plan-5': 4} Unresolved non-hydrogen planarities: 20 Chain: "b" Number of atoms: 1046 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 1046 Unusual residues: {'BCR': 4, 'CLA': 17, 'SQD': 1} Classifications: {'undetermined': 22} Link IDs: {None: 21} Unresolved non-hydrogen bonds: 273 Unresolved non-hydrogen angles: 322 Unresolved non-hydrogen dihedrals: 161 Unresolved non-hydrogen chiralities: 25 Planarities with less than four sites: {'CLA:plan-5': 9} Unresolved non-hydrogen planarities: 45 Chain: "c" Number of atoms: 1046 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 1046 Unusual residues: {'BCR': 4, 'CLA': 17, 'SQD': 1} Classifications: {'undetermined': 22} Link IDs: {None: 21} Unresolved non-hydrogen bonds: 273 Unresolved non-hydrogen angles: 323 Unresolved non-hydrogen dihedrals: 161 Unresolved non-hydrogen chiralities: 25 Planarities with less than four sites: {'CLA:plan-5': 10} Unresolved non-hydrogen planarities: 49 Chain: "d" Number of atoms: 1009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 1009 Unusual residues: {'BCR': 4, 'CLA': 17, 'SQD': 1} Classifications: {'undetermined': 22} Link IDs: {None: 21} Unresolved non-hydrogen bonds: 310 Unresolved non-hydrogen angles: 367 Unresolved non-hydrogen dihedrals: 182 Unresolved non-hydrogen chiralities: 29 Planarities with less than four sites: {'CLA:plan-5': 12} Unresolved non-hydrogen planarities: 59 Chain: "e" Number of atoms: 3453 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 3453 Unusual residues: {'BCR': 6, 'CLA': 45, 'LHG': 9, 'LMU': 2, 'PQN': 1, 'SF4': 1} Classifications: {'undetermined': 64} Link IDs: {None: 63} Unresolved non-hydrogen bonds: 265 Unresolved non-hydrogen angles: 313 Unresolved non-hydrogen dihedrals: 185 Unresolved non-hydrogen chiralities: 27 Planarities with less than four sites: {'CLA:plan-5': 2} Unresolved non-hydrogen planarities: 10 Chain: "f" Number of atoms: 3080 Number of conformers: 1 Conformer: "" Number of residues, atoms: 54, 3080 Unusual residues: {'BCR': 7, 'CLA': 41, 'LHG': 2, 'LMG': 1, 'LMU': 1, 'PQN': 1, 'SQD': 1} Classifications: {'undetermined': 54} Link IDs: {None: 53} Unresolved non-hydrogen bonds: 140 Unresolved non-hydrogen angles: 164 Unresolved non-hydrogen dihedrals: 86 Unresolved non-hydrogen chiralities: 10 Chain: "g" Number of atoms: 16 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 16 Unusual residues: {'SF4': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "j" Number of atoms: 150 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 150 Unusual residues: {'BCR': 1, 'CLA': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'CLA:plan-5': 1} Unresolved non-hydrogen planarities: 5 Chain: "k" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 84 Unusual residues: {'BCR': 1, 'LHG': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 5 Chain: "l" Number of atoms: 300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 300 Unusual residues: {'BCR': 3, 'CLA': 2, 'LMG': 1, 'LMU': 1} Classifications: {'undetermined': 7} Link IDs: {None: 6} Unresolved non-hydrogen bonds: 41 Unresolved non-hydrogen angles: 49 Unresolved non-hydrogen dihedrals: 51 Unresolved non-hydrogen chiralities: 6 Chain: "m" Number of atoms: 190 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 190 Unusual residues: {'BCR': 1, 'CLA': 3} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 45 Unresolved non-hydrogen angles: 54 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'CLA:plan-5': 1} Unresolved non-hydrogen planarities: 5 Chain: "n" Number of atoms: 529 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 529 Unusual residues: {'BCR': 4, 'CLA': 3, 'LHG': 3, 'SQD': 1} Classifications: {'undetermined': 11} Link IDs: {None: 10} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 25 Chain: "o" Number of atoms: 40 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 40 Unusual residues: {'BCR': 1} Classifications: {'undetermined': 1} Chain: "q" Number of atoms: 1178 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 1178 Unusual residues: {'BCR': 4, 'CLA': 17, 'LMU': 1, 'SQD': 1} Classifications: {'undetermined': 23} Link IDs: {None: 22} Unresolved non-hydrogen bonds: 177 Unresolved non-hydrogen angles: 215 Unresolved non-hydrogen dihedrals: 119 Unresolved non-hydrogen chiralities: 20 Planarities with less than four sites: {'CLA:plan-5': 4} Unresolved non-hydrogen planarities: 20 Chain: "r" Number of atoms: 1219 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 1219 Unusual residues: {'BCR': 4, 'CLA': 17, 'LMU': 1, 'SQD': 1} Classifications: {'undetermined': 23} Link IDs: {None: 22} Unresolved non-hydrogen bonds: 136 Unresolved non-hydrogen angles: 165 Unresolved non-hydrogen dihedrals: 96 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'CLA:plan-5': 2} Unresolved non-hydrogen planarities: 10 Chain: "s" Number of atoms: 1153 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 1153 Unusual residues: {'BCR': 4, 'CLA': 17, 'SQD': 1} Classifications: {'undetermined': 22} Link IDs: {None: 21} Unresolved non-hydrogen bonds: 166 Unresolved non-hydrogen angles: 197 Unresolved non-hydrogen dihedrals: 94 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'CLA:plan-5': 4} Unresolved non-hydrogen planarities: 20 Chain: "t" Number of atoms: 1046 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 1046 Unusual residues: {'BCR': 4, 'CLA': 17, 'SQD': 1} Classifications: {'undetermined': 22} Link IDs: {None: 21} Unresolved non-hydrogen bonds: 273 Unresolved non-hydrogen angles: 322 Unresolved non-hydrogen dihedrals: 161 Unresolved non-hydrogen chiralities: 25 Planarities with less than four sites: {'CLA:plan-5': 9} Unresolved non-hydrogen planarities: 45 Chain: "u" Number of atoms: 1046 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 1046 Unusual residues: {'BCR': 4, 'CLA': 17, 'SQD': 1} Classifications: {'undetermined': 22} Link IDs: {None: 21} Unresolved non-hydrogen bonds: 273 Unresolved non-hydrogen angles: 323 Unresolved non-hydrogen dihedrals: 161 Unresolved non-hydrogen chiralities: 25 Planarities with less than four sites: {'CLA:plan-5': 10} Unresolved non-hydrogen planarities: 49 Chain: "v" Number of atoms: 1009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 1009 Unusual residues: {'BCR': 4, 'CLA': 17, 'SQD': 1} Classifications: {'undetermined': 22} Link IDs: {None: 21} Unresolved non-hydrogen bonds: 310 Unresolved non-hydrogen angles: 367 Unresolved non-hydrogen dihedrals: 182 Unresolved non-hydrogen chiralities: 29 Planarities with less than four sites: {'CLA:plan-5': 12} Unresolved non-hydrogen planarities: 59 Chain: "A" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "B" Number of atoms: 7 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 7 Classifications: {'water': 7} Link IDs: {None: 6} Chain: "F" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "L" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "G" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "H" Number of atoms: 7 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 7 Classifications: {'water': 7} Link IDs: {None: 6} Chain: "R" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "V" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "e" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "f" Number of atoms: 7 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 7 Classifications: {'water': 7} Link IDs: {None: 6} Chain: "j" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "n" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 10275 SG CYS B 568 97.989 132.184 67.270 1.00 10.91 S ATOM 4533 SG CYS A 595 104.778 132.696 67.317 1.00 10.85 S ATOM 4478 SG CYS A 586 102.169 129.500 71.446 1.00 10.00 S ATOM 10220 SG CYS B 559 100.891 135.586 71.655 1.00 11.21 S ATOM 12019 SG CYS C 51 106.092 130.802 80.125 1.00 9.04 S ATOM 11802 SG CYS C 21 107.110 130.941 86.457 1.00 11.21 S ATOM 12045 SG CYS C 54 102.001 133.770 84.122 1.00 11.67 S ATOM 12002 SG CYS C 48 107.653 136.614 82.641 1.00 13.23 S ATOM 12072 SG CYS C 58 94.107 133.398 87.207 1.00 11.32 S ATOM 11773 SG CYS C 17 99.765 131.854 89.677 1.00 13.45 S ATOM 11751 SG CYS C 14 94.484 128.749 90.933 1.00 17.29 S ATOM 11733 SG CYS C 11 95.666 134.496 93.848 1.00 17.96 S ATOM 43438 SG CYS H 568 169.344 202.244 67.280 1.00 10.91 S ATOM 37696 SG CYS G 595 166.385 196.113 67.329 1.00 10.85 S ATOM 37641 SG CYS G 586 164.925 199.974 71.456 1.00 10.00 S ATOM 43383 SG CYS H 559 170.832 198.030 71.668 1.00 11.21 S ATOM 45182 SG CYS N 51 164.082 195.931 80.136 1.00 9.04 S ATOM 44965 SG CYS N 21 163.689 194.984 86.469 1.00 11.21 S ATOM 45208 SG CYS N 54 168.698 197.986 84.134 1.00 11.67 S ATOM 45165 SG CYS N 48 168.328 191.669 82.656 1.00 13.23 S ATOM 45235 SG CYS N 58 172.330 205.006 87.217 1.00 11.32 S ATOM 44936 SG CYS N 17 168.158 200.884 89.688 1.00 13.45 S ATOM 44914 SG CYS N 14 168.117 207.011 90.940 1.00 17.29 S ATOM 44896 SG CYS N 11 172.496 203.110 93.860 1.00 17.96 S ATOM 76601 SG CYS f 568 194.326 105.470 67.277 1.00 10.91 S ATOM 70859 SG CYS e 595 190.487 111.093 67.319 1.00 10.85 S ATOM 70804 SG CYS e 586 194.556 110.434 71.451 1.00 10.00 S ATOM 76546 SG CYS f 559 189.925 106.283 71.658 1.00 11.21 S ATOM 78345 SG CYS g 51 191.461 113.183 80.127 1.00 9.04 S ATOM 78128 SG CYS g 21 190.827 113.997 86.458 1.00 11.21 S ATOM 78371 SG CYS g 54 190.934 108.157 84.125 1.00 11.67 S ATOM 78328 SG CYS g 48 185.645 111.629 82.639 1.00 13.23 S ATOM 78398 SG CYS g 58 195.202 101.509 87.216 1.00 11.32 S ATOM 78099 SG CYS g 17 193.707 107.182 89.683 1.00 13.45 S ATOM 78077 SG CYS g 14 199.036 104.162 90.944 1.00 17.29 S ATOM 78059 SG CYS g 11 193.467 102.312 93.855 1.00 17.96 S Time building chain proxies: 50.45, per 1000 atoms: 0.35 Number of scatterers: 143022 At special positions: 0 Unit cell: (302.64, 301.6, 114.4, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Fe 36 26.01 S 342 16.00 P 45 15.00 Mg 594 11.99 O 21261 8.00 N 18927 7.00 C 101817 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=3, symmetry=0 Simple disulfide: pdb=" SG CYS F 31 " - pdb=" SG CYS F 61 " distance=2.03 Simple disulfide: pdb=" SG CYS R 31 " - pdb=" SG CYS R 61 " distance=2.03 Simple disulfide: pdb=" SG CYS j 31 " - pdb=" SG CYS j 61 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=525, symmetry=0 Number of additional bonds: simple=525, symmetry=0 Coordination: Other bonds: Time building additional restraints: 47.87 Conformation dependent library (CDL) restraints added in 13.2 seconds Dynamic metal coordination Iron sulfur cluster coordination pdb=" SF4 A3001 " pdb="FE3 SF4 A3001 " - pdb=" SG CYS A 586 " pdb="FE4 SF4 A3001 " - pdb=" SG CYS B 559 " pdb="FE2 SF4 A3001 " - pdb=" SG CYS A 595 " pdb="FE1 SF4 A3001 " - pdb=" SG CYS B 568 " pdb=" SF4 C3002 " pdb="FE2 SF4 C3002 " - pdb=" SG CYS C 21 " pdb="FE4 SF4 C3002 " - pdb=" SG CYS C 48 " pdb="FE1 SF4 C3002 " - pdb=" SG CYS C 51 " pdb="FE3 SF4 C3002 " - pdb=" SG CYS C 54 " pdb=" SF4 C3003 " pdb="FE3 SF4 C3003 " - pdb=" SG CYS C 14 " pdb="FE4 SF4 C3003 " - pdb=" SG CYS C 11 " pdb="FE2 SF4 C3003 " - pdb=" SG CYS C 17 " pdb="FE1 SF4 C3003 " - pdb=" SG CYS C 58 " pdb=" SF4 G3001 " pdb="FE3 SF4 G3001 " - pdb=" SG CYS G 586 " pdb="FE4 SF4 G3001 " - pdb=" SG CYS H 559 " pdb="FE2 SF4 G3001 " - pdb=" SG CYS G 595 " pdb="FE1 SF4 G3001 " - pdb=" SG CYS H 568 " pdb=" SF4 N3002 " pdb="FE2 SF4 N3002 " - pdb=" SG CYS N 21 " pdb="FE4 SF4 N3002 " - pdb=" SG CYS N 48 " pdb="FE1 SF4 N3002 " - pdb=" SG CYS N 51 " pdb="FE3 SF4 N3002 " - pdb=" SG CYS N 54 " pdb=" SF4 N3003 " pdb="FE3 SF4 N3003 " - pdb=" SG CYS N 14 " pdb="FE4 SF4 N3003 " - pdb=" SG CYS N 11 " pdb="FE2 SF4 N3003 " - pdb=" SG CYS N 17 " pdb="FE1 SF4 N3003 " - pdb=" SG CYS N 58 " pdb=" SF4 e3001 " pdb="FE3 SF4 e3001 " - pdb=" SG CYS e 586 " pdb="FE4 SF4 e3001 " - pdb=" SG CYS f 559 " pdb="FE2 SF4 e3001 " - pdb=" SG CYS e 595 " pdb="FE1 SF4 e3001 " - pdb=" SG CYS f 568 " pdb=" SF4 g3002 " pdb="FE2 SF4 g3002 " - pdb=" SG CYS g 21 " pdb="FE4 SF4 g3002 " - pdb=" SG CYS g 48 " pdb="FE1 SF4 g3002 " - pdb=" SG CYS g 51 " pdb="FE3 SF4 g3002 " - pdb=" SG CYS g 54 " pdb=" SF4 g3003 " pdb="FE3 SF4 g3003 " - pdb=" SG CYS g 14 " pdb="FE4 SF4 g3003 " - pdb=" SG CYS g 11 " pdb="FE2 SF4 g3003 " - pdb=" SG CYS g 17 " pdb="FE1 SF4 g3003 " - pdb=" SG CYS g 58 " Number of angles added : 108 25572 Ramachandran restraints generated. 12786 Oldfield, 0 Emsley, 12786 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 23214 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 564 helices and 48 sheets defined 68.2% alpha, 3.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 31.98 Creating SS restraints... Processing helix chain 'A' and resid 25 through 31 removed outlier: 3.775A pdb=" N GLY A 29 " --> pdb=" O PHE A 25 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N LYS A 30 " --> pdb=" O GLU A 26 " (cutoff:3.500A) Proline residue: A 31 - end of helix No H-bonds generated for 'chain 'A' and resid 25 through 31' Processing helix chain 'A' and resid 35 through 40 removed outlier: 4.133A pdb=" N LYS A 40 " --> pdb=" O ARG A 36 " (cutoff:3.500A) Processing helix chain 'A' and resid 44 through 55 removed outlier: 4.615A pdb=" N ILE A 48 " --> pdb=" O THR A 44 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N TRP A 49 " --> pdb=" O THR A 45 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ALA A 55 " --> pdb=" O LEU A 51 " (cutoff:3.500A) Processing helix chain 'A' and resid 57 through 63 removed outlier: 3.537A pdb=" N HIS A 61 " --> pdb=" O ASP A 57 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N THR A 62 " --> pdb=" O PHE A 58 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N SER A 63 " --> pdb=" O ASP A 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 57 through 63' Processing helix chain 'A' and resid 64 through 97 Processing helix chain 'A' and resid 99 through 107 Proline residue: A 107 - end of helix Processing helix chain 'A' and resid 123 through 128 removed outlier: 4.464A pdb=" N ASN A 127 " --> pdb=" O GLN A 123 " (cutoff:3.500A) removed outlier: 5.349A pdb=" N GLY A 128 " --> pdb=" O GLU A 124 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 123 through 128' Processing helix chain 'A' and resid 142 through 151 Processing helix chain 'A' and resid 154 through 181 removed outlier: 4.013A pdb=" N LEU A 158 " --> pdb=" O ASN A 154 " (cutoff:3.500A) Processing helix chain 'A' and resid 186 through 193 removed outlier: 3.624A pdb=" N ASN A 192 " --> pdb=" O GLU A 188 " (cutoff:3.500A) removed outlier: 5.744A pdb=" N VAL A 193 " --> pdb=" O TRP A 189 " (cutoff:3.500A) Processing helix chain 'A' and resid 194 through 202 Processing helix chain 'A' and resid 204 through 219 Processing helix chain 'A' and resid 220 through 233 removed outlier: 3.656A pdb=" N GLY A 233 " --> pdb=" O ALA A 229 " (cutoff:3.500A) Processing helix chain 'A' and resid 251 through 257 removed outlier: 3.693A pdb=" N PHE A 255 " --> pdb=" O LEU A 251 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LEU A 256 " --> pdb=" O PRO A 252 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N ASP A 257 " --> pdb=" O HIS A 253 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 251 through 257' Processing helix chain 'A' and resid 258 through 265 removed outlier: 3.923A pdb=" N LEU A 264 " --> pdb=" O LEU A 260 " (cutoff:3.500A) Processing helix chain 'A' and resid 266 through 271 removed outlier: 4.669A pdb=" N ALA A 270 " --> pdb=" O PRO A 266 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N GLY A 271 " --> pdb=" O GLY A 267 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 266 through 271' Processing helix chain 'A' and resid 272 through 278 removed outlier: 3.620A pdb=" N LEU A 278 " --> pdb=" O ALA A 274 " (cutoff:3.500A) Processing helix chain 'A' and resid 279 through 285 removed outlier: 4.467A pdb=" N TYR A 283 " --> pdb=" O ASN A 279 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ALA A 284 " --> pdb=" O TRP A 280 " (cutoff:3.500A) removed outlier: 5.643A pdb=" N ASP A 285 " --> pdb=" O SER A 281 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 279 through 285' Processing helix chain 'A' and resid 301 through 322 removed outlier: 3.858A pdb=" N HIS A 321 " --> pdb=" O ILE A 317 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N MET A 322 " --> pdb=" O VAL A 318 " (cutoff:3.500A) Processing helix chain 'A' and resid 332 through 341 removed outlier: 3.523A pdb=" N HIS A 340 " --> pdb=" O ILE A 336 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N LYS A 341 " --> pdb=" O LEU A 337 " (cutoff:3.500A) Processing helix chain 'A' and resid 351 through 359 Processing helix chain 'A' and resid 360 through 385 Processing helix chain 'A' and resid 390 through 395 removed outlier: 4.090A pdb=" N ASP A 394 " --> pdb=" O TYR A 390 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N TYR A 395 " --> pdb=" O LEU A 391 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 390 through 395' Processing helix chain 'A' and resid 396 through 426 Processing helix chain 'A' and resid 429 through 434 removed outlier: 3.632A pdb=" N ASN A 433 " --> pdb=" O ASP A 429 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N VAL A 434 " --> pdb=" O PRO A 430 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 429 through 434' Processing helix chain 'A' and resid 436 through 477 removed outlier: 3.515A pdb=" N HIS A 444 " --> pdb=" O ARG A 440 " (cutoff:3.500A) removed outlier: 5.897A pdb=" N ASP A 446 " --> pdb=" O LEU A 442 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N ALA A 447 " --> pdb=" O ARG A 443 " (cutoff:3.500A) removed outlier: 5.067A pdb=" N LEU A 466 " --> pdb=" O HIS A 462 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N TYR A 467 " --> pdb=" O SER A 463 " (cutoff:3.500A) Processing helix chain 'A' and resid 478 through 483 removed outlier: 3.991A pdb=" N MET A 482 " --> pdb=" O ARG A 478 " (cutoff:3.500A) removed outlier: 6.044A pdb=" N PHE A 483 " --> pdb=" O PRO A 479 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 478 through 483' Processing helix chain 'A' and resid 492 through 506 Proline residue: A 506 - end of helix Processing helix chain 'A' and resid 518 through 523 removed outlier: 4.609A pdb=" N GLY A 522 " --> pdb=" O SER A 518 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N GLY A 523 " --> pdb=" O GLN A 519 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 518 through 523' Processing helix chain 'A' and resid 540 through 567 Processing helix chain 'A' and resid 576 through 581 removed outlier: 3.742A pdb=" N LEU A 580 " --> pdb=" O ASP A 576 " (cutoff:3.500A) Processing helix chain 'A' and resid 598 through 628 removed outlier: 3.806A pdb=" N PHE A 608 " --> pdb=" O PHE A 604 " (cutoff:3.500A) Processing helix chain 'A' and resid 653 through 660 Processing helix chain 'A' and resid 662 through 672 removed outlier: 4.138A pdb=" N SER A 667 " --> pdb=" O TRP A 663 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N GLN A 668 " --> pdb=" O ALA A 664 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N VAL A 669 " --> pdb=" O GLN A 665 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N SER A 672 " --> pdb=" O GLN A 668 " (cutoff:3.500A) Processing helix chain 'A' and resid 677 through 699 removed outlier: 3.918A pdb=" N LEU A 695 " --> pdb=" O TRP A 691 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N MET A 696 " --> pdb=" O ALA A 692 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N PHE A 697 " --> pdb=" O PHE A 693 " (cutoff:3.500A) Processing helix chain 'A' and resid 701 through 720 removed outlier: 3.961A pdb=" N TRP A 705 " --> pdb=" O GLY A 701 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LEU A 719 " --> pdb=" O ALA A 715 " (cutoff:3.500A) Processing helix chain 'A' and resid 731 through 763 removed outlier: 3.774A pdb=" N ALA A 761 " --> pdb=" O ALA A 757 " (cutoff:3.500A) Processing helix chain 'A' and resid 646 through 651 removed outlier: 4.167A pdb=" N ALA A 651 " --> pdb=" O ASN A 646 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 646 through 651' Processing helix chain 'G' and resid 25 through 31 removed outlier: 3.774A pdb=" N GLY G 29 " --> pdb=" O PHE G 25 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LYS G 30 " --> pdb=" O GLU G 26 " (cutoff:3.500A) Proline residue: G 31 - end of helix No H-bonds generated for 'chain 'G' and resid 25 through 31' Processing helix chain 'G' and resid 35 through 40 removed outlier: 4.133A pdb=" N LYS G 40 " --> pdb=" O ARG G 36 " (cutoff:3.500A) Processing helix chain 'G' and resid 44 through 55 removed outlier: 4.615A pdb=" N ILE G 48 " --> pdb=" O THR G 44 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N TRP G 49 " --> pdb=" O THR G 45 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ALA G 55 " --> pdb=" O LEU G 51 " (cutoff:3.500A) Processing helix chain 'G' and resid 57 through 63 removed outlier: 3.537A pdb=" N HIS G 61 " --> pdb=" O ASP G 57 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N THR G 62 " --> pdb=" O PHE G 58 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N SER G 63 " --> pdb=" O ASP G 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 57 through 63' Processing helix chain 'G' and resid 64 through 97 Processing helix chain 'G' and resid 99 through 107 Proline residue: G 107 - end of helix Processing helix chain 'G' and resid 123 through 128 removed outlier: 4.463A pdb=" N ASN G 127 " --> pdb=" O GLN G 123 " (cutoff:3.500A) removed outlier: 5.349A pdb=" N GLY G 128 " --> pdb=" O GLU G 124 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 123 through 128' Processing helix chain 'G' and resid 142 through 151 Processing helix chain 'G' and resid 154 through 181 removed outlier: 4.012A pdb=" N LEU G 158 " --> pdb=" O ASN G 154 " (cutoff:3.500A) Processing helix chain 'G' and resid 186 through 193 removed outlier: 3.624A pdb=" N ASN G 192 " --> pdb=" O GLU G 188 " (cutoff:3.500A) removed outlier: 5.744A pdb=" N VAL G 193 " --> pdb=" O TRP G 189 " (cutoff:3.500A) Processing helix chain 'G' and resid 194 through 202 Processing helix chain 'G' and resid 204 through 219 Processing helix chain 'G' and resid 220 through 233 removed outlier: 3.656A pdb=" N GLY G 233 " --> pdb=" O ALA G 229 " (cutoff:3.500A) Processing helix chain 'G' and resid 251 through 257 removed outlier: 3.693A pdb=" N PHE G 255 " --> pdb=" O LEU G 251 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LEU G 256 " --> pdb=" O PRO G 252 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N ASP G 257 " --> pdb=" O HIS G 253 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 251 through 257' Processing helix chain 'G' and resid 258 through 265 removed outlier: 3.924A pdb=" N LEU G 264 " --> pdb=" O LEU G 260 " (cutoff:3.500A) Processing helix chain 'G' and resid 266 through 271 removed outlier: 4.668A pdb=" N ALA G 270 " --> pdb=" O PRO G 266 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N GLY G 271 " --> pdb=" O GLY G 267 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 266 through 271' Processing helix chain 'G' and resid 272 through 278 removed outlier: 3.621A pdb=" N LEU G 278 " --> pdb=" O ALA G 274 " (cutoff:3.500A) Processing helix chain 'G' and resid 279 through 285 removed outlier: 4.467A pdb=" N TYR G 283 " --> pdb=" O ASN G 279 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ALA G 284 " --> pdb=" O TRP G 280 " (cutoff:3.500A) removed outlier: 5.643A pdb=" N ASP G 285 " --> pdb=" O SER G 281 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 279 through 285' Processing helix chain 'G' and resid 301 through 322 removed outlier: 3.858A pdb=" N HIS G 321 " --> pdb=" O ILE G 317 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N MET G 322 " --> pdb=" O VAL G 318 " (cutoff:3.500A) Processing helix chain 'G' and resid 332 through 341 removed outlier: 3.523A pdb=" N HIS G 340 " --> pdb=" O ILE G 336 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N LYS G 341 " --> pdb=" O LEU G 337 " (cutoff:3.500A) Processing helix chain 'G' and resid 351 through 359 Processing helix chain 'G' and resid 360 through 385 Processing helix chain 'G' and resid 390 through 395 removed outlier: 4.090A pdb=" N ASP G 394 " --> pdb=" O TYR G 390 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N TYR G 395 " --> pdb=" O LEU G 391 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 390 through 395' Processing helix chain 'G' and resid 396 through 426 Processing helix chain 'G' and resid 429 through 434 removed outlier: 3.633A pdb=" N ASN G 433 " --> pdb=" O ASP G 429 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N VAL G 434 " --> pdb=" O PRO G 430 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 429 through 434' Processing helix chain 'G' and resid 436 through 477 removed outlier: 3.514A pdb=" N HIS G 444 " --> pdb=" O ARG G 440 " (cutoff:3.500A) removed outlier: 5.897A pdb=" N ASP G 446 " --> pdb=" O LEU G 442 " (cutoff:3.500A) removed outlier: 6.564A pdb=" N ALA G 447 " --> pdb=" O ARG G 443 " (cutoff:3.500A) removed outlier: 5.067A pdb=" N LEU G 466 " --> pdb=" O HIS G 462 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N TYR G 467 " --> pdb=" O SER G 463 " (cutoff:3.500A) Processing helix chain 'G' and resid 478 through 483 removed outlier: 3.991A pdb=" N MET G 482 " --> pdb=" O ARG G 478 " (cutoff:3.500A) removed outlier: 6.044A pdb=" N PHE G 483 " --> pdb=" O PRO G 479 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 478 through 483' Processing helix chain 'G' and resid 492 through 506 Proline residue: G 506 - end of helix Processing helix chain 'G' and resid 518 through 523 removed outlier: 4.609A pdb=" N GLY G 522 " --> pdb=" O SER G 518 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N GLY G 523 " --> pdb=" O GLN G 519 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 518 through 523' Processing helix chain 'G' and resid 540 through 567 Processing helix chain 'G' and resid 576 through 581 removed outlier: 3.742A pdb=" N LEU G 580 " --> pdb=" O ASP G 576 " (cutoff:3.500A) Processing helix chain 'G' and resid 598 through 628 removed outlier: 3.806A pdb=" N PHE G 608 " --> pdb=" O PHE G 604 " (cutoff:3.500A) Processing helix chain 'G' and resid 653 through 660 Processing helix chain 'G' and resid 662 through 672 removed outlier: 4.138A pdb=" N SER G 667 " --> pdb=" O TRP G 663 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N GLN G 668 " --> pdb=" O ALA G 664 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N VAL G 669 " --> pdb=" O GLN G 665 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N SER G 672 " --> pdb=" O GLN G 668 " (cutoff:3.500A) Processing helix chain 'G' and resid 677 through 699 removed outlier: 3.918A pdb=" N LEU G 695 " --> pdb=" O TRP G 691 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N MET G 696 " --> pdb=" O ALA G 692 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N PHE G 697 " --> pdb=" O PHE G 693 " (cutoff:3.500A) Processing helix chain 'G' and resid 701 through 720 removed outlier: 3.961A pdb=" N TRP G 705 " --> pdb=" O GLY G 701 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N LEU G 719 " --> pdb=" O ALA G 715 " (cutoff:3.500A) Processing helix chain 'G' and resid 731 through 763 removed outlier: 3.774A pdb=" N ALA G 761 " --> pdb=" O ALA G 757 " (cutoff:3.500A) Processing helix chain 'G' and resid 646 through 651 removed outlier: 4.167A pdb=" N ALA G 651 " --> pdb=" O ASN G 646 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 646 through 651' Processing helix chain 'e' and resid 25 through 31 removed outlier: 3.775A pdb=" N GLY e 29 " --> pdb=" O PHE e 25 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LYS e 30 " --> pdb=" O GLU e 26 " (cutoff:3.500A) Proline residue: e 31 - end of helix No H-bonds generated for 'chain 'e' and resid 25 through 31' Processing helix chain 'e' and resid 35 through 40 removed outlier: 4.133A pdb=" N LYS e 40 " --> pdb=" O ARG e 36 " (cutoff:3.500A) Processing helix chain 'e' and resid 44 through 55 removed outlier: 4.614A pdb=" N ILE e 48 " --> pdb=" O THR e 44 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N TRP e 49 " --> pdb=" O THR e 45 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ALA e 55 " --> pdb=" O LEU e 51 " (cutoff:3.500A) Processing helix chain 'e' and resid 57 through 63 removed outlier: 3.538A pdb=" N HIS e 61 " --> pdb=" O ASP e 57 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N THR e 62 " --> pdb=" O PHE e 58 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N SER e 63 " --> pdb=" O ASP e 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 57 through 63' Processing helix chain 'e' and resid 64 through 97 Processing helix chain 'e' and resid 99 through 107 Proline residue: e 107 - end of helix Processing helix chain 'e' and resid 123 through 128 removed outlier: 4.463A pdb=" N ASN e 127 " --> pdb=" O GLN e 123 " (cutoff:3.500A) removed outlier: 5.349A pdb=" N GLY e 128 " --> pdb=" O GLU e 124 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 123 through 128' Processing helix chain 'e' and resid 142 through 151 Processing helix chain 'e' and resid 154 through 181 removed outlier: 4.012A pdb=" N LEU e 158 " --> pdb=" O ASN e 154 " (cutoff:3.500A) Processing helix chain 'e' and resid 186 through 193 removed outlier: 3.624A pdb=" N ASN e 192 " --> pdb=" O GLU e 188 " (cutoff:3.500A) removed outlier: 5.744A pdb=" N VAL e 193 " --> pdb=" O TRP e 189 " (cutoff:3.500A) Processing helix chain 'e' and resid 194 through 202 Processing helix chain 'e' and resid 204 through 219 Processing helix chain 'e' and resid 220 through 233 removed outlier: 3.656A pdb=" N GLY e 233 " --> pdb=" O ALA e 229 " (cutoff:3.500A) Processing helix chain 'e' and resid 251 through 257 removed outlier: 3.694A pdb=" N PHE e 255 " --> pdb=" O LEU e 251 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LEU e 256 " --> pdb=" O PRO e 252 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N ASP e 257 " --> pdb=" O HIS e 253 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 251 through 257' Processing helix chain 'e' and resid 258 through 265 removed outlier: 3.924A pdb=" N LEU e 264 " --> pdb=" O LEU e 260 " (cutoff:3.500A) Processing helix chain 'e' and resid 266 through 271 removed outlier: 4.670A pdb=" N ALA e 270 " --> pdb=" O PRO e 266 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N GLY e 271 " --> pdb=" O GLY e 267 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 266 through 271' Processing helix chain 'e' and resid 272 through 278 removed outlier: 3.620A pdb=" N LEU e 278 " --> pdb=" O ALA e 274 " (cutoff:3.500A) Processing helix chain 'e' and resid 279 through 285 removed outlier: 4.467A pdb=" N TYR e 283 " --> pdb=" O ASN e 279 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ALA e 284 " --> pdb=" O TRP e 280 " (cutoff:3.500A) removed outlier: 5.644A pdb=" N ASP e 285 " --> pdb=" O SER e 281 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 279 through 285' Processing helix chain 'e' and resid 301 through 322 removed outlier: 3.858A pdb=" N HIS e 321 " --> pdb=" O ILE e 317 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N MET e 322 " --> pdb=" O VAL e 318 " (cutoff:3.500A) Processing helix chain 'e' and resid 332 through 341 removed outlier: 3.524A pdb=" N HIS e 340 " --> pdb=" O ILE e 336 " (cutoff:3.500A) removed outlier: 5.154A pdb=" N LYS e 341 " --> pdb=" O LEU e 337 " (cutoff:3.500A) Processing helix chain 'e' and resid 351 through 359 Processing helix chain 'e' and resid 360 through 385 Processing helix chain 'e' and resid 390 through 395 removed outlier: 4.090A pdb=" N ASP e 394 " --> pdb=" O TYR e 390 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N TYR e 395 " --> pdb=" O LEU e 391 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 390 through 395' Processing helix chain 'e' and resid 396 through 426 Processing helix chain 'e' and resid 429 through 434 removed outlier: 3.633A pdb=" N ASN e 433 " --> pdb=" O ASP e 429 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N VAL e 434 " --> pdb=" O PRO e 430 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 429 through 434' Processing helix chain 'e' and resid 436 through 477 removed outlier: 3.514A pdb=" N HIS e 444 " --> pdb=" O ARG e 440 " (cutoff:3.500A) removed outlier: 5.897A pdb=" N ASP e 446 " --> pdb=" O LEU e 442 " (cutoff:3.500A) removed outlier: 6.564A pdb=" N ALA e 447 " --> pdb=" O ARG e 443 " (cutoff:3.500A) removed outlier: 5.067A pdb=" N LEU e 466 " --> pdb=" O HIS e 462 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N TYR e 467 " --> pdb=" O SER e 463 " (cutoff:3.500A) Processing helix chain 'e' and resid 478 through 483 removed outlier: 3.992A pdb=" N MET e 482 " --> pdb=" O ARG e 478 " (cutoff:3.500A) removed outlier: 6.044A pdb=" N PHE e 483 " --> pdb=" O PRO e 479 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 478 through 483' Processing helix chain 'e' and resid 492 through 506 Proline residue: e 506 - end of helix Processing helix chain 'e' and resid 518 through 523 removed outlier: 4.608A pdb=" N GLY e 522 " --> pdb=" O SER e 518 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N GLY e 523 " --> pdb=" O GLN e 519 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 518 through 523' Processing helix chain 'e' and resid 540 through 567 Processing helix chain 'e' and resid 576 through 581 removed outlier: 3.742A pdb=" N LEU e 580 " --> pdb=" O ASP e 576 " (cutoff:3.500A) Processing helix chain 'e' and resid 598 through 628 removed outlier: 3.806A pdb=" N PHE e 608 " --> pdb=" O PHE e 604 " (cutoff:3.500A) Processing helix chain 'e' and resid 653 through 660 Processing helix chain 'e' and resid 662 through 672 removed outlier: 4.137A pdb=" N SER e 667 " --> pdb=" O TRP e 663 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N GLN e 668 " --> pdb=" O ALA e 664 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N VAL e 669 " --> pdb=" O GLN e 665 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N SER e 672 " --> pdb=" O GLN e 668 " (cutoff:3.500A) Processing helix chain 'e' and resid 677 through 699 removed outlier: 3.919A pdb=" N LEU e 695 " --> pdb=" O TRP e 691 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N MET e 696 " --> pdb=" O ALA e 692 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N PHE e 697 " --> pdb=" O PHE e 693 " (cutoff:3.500A) Processing helix chain 'e' and resid 701 through 720 removed outlier: 3.961A pdb=" N TRP e 705 " --> pdb=" O GLY e 701 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LEU e 719 " --> pdb=" O ALA e 715 " (cutoff:3.500A) Processing helix chain 'e' and resid 731 through 763 removed outlier: 3.774A pdb=" N ALA e 761 " --> pdb=" O ALA e 757 " (cutoff:3.500A) Processing helix chain 'e' and resid 646 through 651 removed outlier: 4.166A pdb=" N ALA e 651 " --> pdb=" O ASN e 646 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 646 through 651' Processing helix chain 'B' and resid 9 through 16 removed outlier: 4.052A pdb=" N ASP B 15 " --> pdb=" O ASP B 11 " (cutoff:3.500A) Proline residue: B 16 - end of helix Processing helix chain 'B' and resid 17 through 28 removed outlier: 4.856A pdb=" N ILE B 21 " --> pdb=" O THR B 17 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N TRP B 22 " --> pdb=" O THR B 18 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ALA B 28 " --> pdb=" O GLY B 24 " (cutoff:3.500A) Processing helix chain 'B' and resid 30 through 35 removed outlier: 3.971A pdb=" N HIS B 34 " --> pdb=" O ASP B 30 " (cutoff:3.500A) removed outlier: 5.959A pdb=" N ASP B 35 " --> pdb=" O PHE B 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 30 through 35' Processing helix chain 'B' and resid 38 through 71 Processing helix chain 'B' and resid 73 through 81 removed outlier: 3.595A pdb=" N GLN B 79 " --> pdb=" O GLU B 75 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ASP B 80 " --> pdb=" O GLN B 76 " (cutoff:3.500A) Proline residue: B 81 - end of helix Processing helix chain 'B' and resid 97 through 106 removed outlier: 5.890A pdb=" N GLN B 106 " --> pdb=" O ASP B 102 " (cutoff:3.500A) Processing helix chain 'B' and resid 119 through 128 Processing helix chain 'B' and resid 131 through 159 removed outlier: 3.766A pdb=" N LEU B 135 " --> pdb=" O THR B 131 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N LEU B 157 " --> pdb=" O GLY B 153 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLN B 158 " --> pdb=" O TRP B 154 " (cutoff:3.500A) Proline residue: B 159 - end of helix Processing helix chain 'B' and resid 164 through 170 Processing helix chain 'B' and resid 171 through 181 Processing helix chain 'B' and resid 183 through 204 removed outlier: 4.889A pdb=" N ILE B 199 " --> pdb=" O VAL B 195 " (cutoff:3.500A) Proline residue: B 200 - end of helix Processing helix chain 'B' and resid 211 through 216 removed outlier: 5.798A pdb=" N LEU B 216 " --> pdb=" O PHE B 212 " (cutoff:3.500A) Processing helix chain 'B' and resid 222 through 228 removed outlier: 3.870A pdb=" N GLY B 228 " --> pdb=" O PRO B 224 " (cutoff:3.500A) Processing helix chain 'B' and resid 230 through 235 removed outlier: 4.266A pdb=" N ALA B 234 " --> pdb=" O TRP B 230 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLU B 235 " --> pdb=" O SER B 231 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 230 through 235' Processing helix chain 'B' and resid 269 through 290 removed outlier: 4.011A pdb=" N HIS B 289 " --> pdb=" O ILE B 285 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N MET B 290 " --> pdb=" O ILE B 286 " (cutoff:3.500A) Processing helix chain 'B' and resid 300 through 309 removed outlier: 3.586A pdb=" N HIS B 308 " --> pdb=" O ILE B 304 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N LYS B 309 " --> pdb=" O LEU B 305 " (cutoff:3.500A) Processing helix chain 'B' and resid 321 through 329 removed outlier: 3.600A pdb=" N SER B 329 " --> pdb=" O THR B 325 " (cutoff:3.500A) Processing helix chain 'B' and resid 330 through 355 removed outlier: 3.672A pdb=" N TYR B 353 " --> pdb=" O ALA B 349 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N SER B 354 " --> pdb=" O GLN B 350 " (cutoff:3.500A) Processing helix chain 'B' and resid 360 through 365 removed outlier: 3.661A pdb=" N ASP B 364 " --> pdb=" O PHE B 360 " (cutoff:3.500A) removed outlier: 4.804A pdb=" N TYR B 365 " --> pdb=" O ILE B 361 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 360 through 365' Processing helix chain 'B' and resid 366 through 396 Processing helix chain 'B' and resid 399 through 404 removed outlier: 4.017A pdb=" N LYS B 404 " --> pdb=" O PRO B 400 " (cutoff:3.500A) Processing helix chain 'B' and resid 406 through 447 removed outlier: 5.885A pdb=" N GLU B 416 " --> pdb=" O LEU B 412 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N ALA B 417 " --> pdb=" O GLU B 413 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLY B 447 " --> pdb=" O VAL B 443 " (cutoff:3.500A) Processing helix chain 'B' and resid 457 through 468 Processing helix chain 'B' and resid 483 through 491 removed outlier: 4.840A pdb=" N GLY B 491 " --> pdb=" O ALA B 487 " (cutoff:3.500A) Processing helix chain 'B' and resid 493 through 503 Processing helix chain 'B' and resid 513 through 541 Processing helix chain 'B' and resid 549 through 554 removed outlier: 4.013A pdb=" N PHE B 553 " --> pdb=" O ASP B 549 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLY B 554 " --> pdb=" O LYS B 550 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 549 through 554' Processing helix chain 'B' and resid 571 through 604 removed outlier: 4.015A pdb=" N PHE B 581 " --> pdb=" O TYR B 577 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N TRP B 582 " --> pdb=" O LEU B 578 " (cutoff:3.500A) Processing helix chain 'B' and resid 605 through 612 removed outlier: 4.193A pdb=" N PHE B 609 " --> pdb=" O ASN B 605 " (cutoff:3.500A) Processing helix chain 'B' and resid 615 through 622 removed outlier: 3.623A pdb=" N TRP B 619 " --> pdb=" O TYR B 615 " (cutoff:3.500A) Processing helix chain 'B' and resid 624 through 634 removed outlier: 3.648A pdb=" N SER B 628 " --> pdb=" O LEU B 624 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N SER B 629 " --> pdb=" O TRP B 625 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N GLN B 630 " --> pdb=" O LEU B 626 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N LEU B 631 " --> pdb=" O ASN B 627 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLY B 634 " --> pdb=" O GLN B 630 " (cutoff:3.500A) Processing helix chain 'B' and resid 643 through 666 removed outlier: 3.643A pdb=" N PHE B 663 " --> pdb=" O THR B 659 " (cutoff:3.500A) Processing helix chain 'B' and resid 667 through 685 removed outlier: 4.117A pdb=" N TRP B 671 " --> pdb=" O TRP B 667 " (cutoff:3.500A) Processing helix chain 'B' and resid 686 through 692 removed outlier: 6.914A pdb=" N ILE B 690 " --> pdb=" O PRO B 686 " (cutoff:3.500A) removed outlier: 5.297A pdb=" N VAL B 691 " --> pdb=" O LEU B 687 " (cutoff:3.500A) removed outlier: 5.146A pdb=" N GLY B 692 " --> pdb=" O ALA B 688 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 686 through 692' Processing helix chain 'B' and resid 701 through 733 Processing helix chain 'H' and resid 9 through 16 removed outlier: 4.052A pdb=" N ASP H 15 " --> pdb=" O ASP H 11 " (cutoff:3.500A) Proline residue: H 16 - end of helix Processing helix chain 'H' and resid 17 through 28 removed outlier: 4.857A pdb=" N ILE H 21 " --> pdb=" O THR H 17 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N TRP H 22 " --> pdb=" O THR H 18 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ALA H 28 " --> pdb=" O GLY H 24 " (cutoff:3.500A) Processing helix chain 'H' and resid 30 through 35 removed outlier: 3.971A pdb=" N HIS H 34 " --> pdb=" O ASP H 30 " (cutoff:3.500A) removed outlier: 5.960A pdb=" N ASP H 35 " --> pdb=" O PHE H 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 30 through 35' Processing helix chain 'H' and resid 38 through 71 Processing helix chain 'H' and resid 73 through 81 removed outlier: 3.595A pdb=" N GLN H 79 " --> pdb=" O GLU H 75 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ASP H 80 " --> pdb=" O GLN H 76 " (cutoff:3.500A) Proline residue: H 81 - end of helix Processing helix chain 'H' and resid 97 through 106 removed outlier: 5.891A pdb=" N GLN H 106 " --> pdb=" O ASP H 102 " (cutoff:3.500A) Processing helix chain 'H' and resid 119 through 128 Processing helix chain 'H' and resid 131 through 159 removed outlier: 3.766A pdb=" N LEU H 135 " --> pdb=" O THR H 131 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N LEU H 157 " --> pdb=" O GLY H 153 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLN H 158 " --> pdb=" O TRP H 154 " (cutoff:3.500A) Proline residue: H 159 - end of helix Processing helix chain 'H' and resid 164 through 170 Processing helix chain 'H' and resid 171 through 181 Processing helix chain 'H' and resid 183 through 204 removed outlier: 4.890A pdb=" N ILE H 199 " --> pdb=" O VAL H 195 " (cutoff:3.500A) Proline residue: H 200 - end of helix Processing helix chain 'H' and resid 211 through 216 removed outlier: 5.798A pdb=" N LEU H 216 " --> pdb=" O PHE H 212 " (cutoff:3.500A) Processing helix chain 'H' and resid 222 through 228 removed outlier: 3.869A pdb=" N GLY H 228 " --> pdb=" O PRO H 224 " (cutoff:3.500A) Processing helix chain 'H' and resid 230 through 235 removed outlier: 4.267A pdb=" N ALA H 234 " --> pdb=" O TRP H 230 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLU H 235 " --> pdb=" O SER H 231 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 230 through 235' Processing helix chain 'H' and resid 269 through 290 removed outlier: 4.012A pdb=" N HIS H 289 " --> pdb=" O ILE H 285 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N MET H 290 " --> pdb=" O ILE H 286 " (cutoff:3.500A) Processing helix chain 'H' and resid 300 through 309 removed outlier: 3.586A pdb=" N HIS H 308 " --> pdb=" O ILE H 304 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N LYS H 309 " --> pdb=" O LEU H 305 " (cutoff:3.500A) Processing helix chain 'H' and resid 321 through 329 removed outlier: 3.600A pdb=" N SER H 329 " --> pdb=" O THR H 325 " (cutoff:3.500A) Processing helix chain 'H' and resid 330 through 355 removed outlier: 3.672A pdb=" N TYR H 353 " --> pdb=" O ALA H 349 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N SER H 354 " --> pdb=" O GLN H 350 " (cutoff:3.500A) Processing helix chain 'H' and resid 360 through 365 removed outlier: 3.661A pdb=" N ASP H 364 " --> pdb=" O PHE H 360 " (cutoff:3.500A) removed outlier: 4.804A pdb=" N TYR H 365 " --> pdb=" O ILE H 361 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 360 through 365' Processing helix chain 'H' and resid 366 through 396 Processing helix chain 'H' and resid 399 through 404 removed outlier: 4.017A pdb=" N LYS H 404 " --> pdb=" O PRO H 400 " (cutoff:3.500A) Processing helix chain 'H' and resid 406 through 447 removed outlier: 5.885A pdb=" N GLU H 416 " --> pdb=" O LEU H 412 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N ALA H 417 " --> pdb=" O GLU H 413 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLY H 447 " --> pdb=" O VAL H 443 " (cutoff:3.500A) Processing helix chain 'H' and resid 457 through 468 Processing helix chain 'H' and resid 483 through 491 removed outlier: 4.841A pdb=" N GLY H 491 " --> pdb=" O ALA H 487 " (cutoff:3.500A) Processing helix chain 'H' and resid 493 through 503 Processing helix chain 'H' and resid 513 through 541 Processing helix chain 'H' and resid 549 through 554 removed outlier: 4.013A pdb=" N PHE H 553 " --> pdb=" O ASP H 549 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLY H 554 " --> pdb=" O LYS H 550 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 549 through 554' Processing helix chain 'H' and resid 571 through 604 removed outlier: 4.015A pdb=" N PHE H 581 " --> pdb=" O TYR H 577 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N TRP H 582 " --> pdb=" O LEU H 578 " (cutoff:3.500A) Processing helix chain 'H' and resid 605 through 612 removed outlier: 4.193A pdb=" N PHE H 609 " --> pdb=" O ASN H 605 " (cutoff:3.500A) Processing helix chain 'H' and resid 615 through 622 removed outlier: 3.623A pdb=" N TRP H 619 " --> pdb=" O TYR H 615 " (cutoff:3.500A) Processing helix chain 'H' and resid 624 through 634 removed outlier: 3.648A pdb=" N SER H 628 " --> pdb=" O LEU H 624 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N SER H 629 " --> pdb=" O TRP H 625 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N GLN H 630 " --> pdb=" O LEU H 626 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N LEU H 631 " --> pdb=" O ASN H 627 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLY H 634 " --> pdb=" O GLN H 630 " (cutoff:3.500A) Processing helix chain 'H' and resid 643 through 666 removed outlier: 3.644A pdb=" N PHE H 663 " --> pdb=" O THR H 659 " (cutoff:3.500A) Processing helix chain 'H' and resid 667 through 685 removed outlier: 4.117A pdb=" N TRP H 671 " --> pdb=" O TRP H 667 " (cutoff:3.500A) Processing helix chain 'H' and resid 686 through 692 removed outlier: 6.914A pdb=" N ILE H 690 " --> pdb=" O PRO H 686 " (cutoff:3.500A) removed outlier: 5.297A pdb=" N VAL H 691 " --> pdb=" O LEU H 687 " (cutoff:3.500A) removed outlier: 5.146A pdb=" N GLY H 692 " --> pdb=" O ALA H 688 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 686 through 692' Processing helix chain 'H' and resid 701 through 733 Processing helix chain 'f' and resid 9 through 16 removed outlier: 4.052A pdb=" N ASP f 15 " --> pdb=" O ASP f 11 " (cutoff:3.500A) Proline residue: f 16 - end of helix Processing helix chain 'f' and resid 17 through 28 removed outlier: 4.856A pdb=" N ILE f 21 " --> pdb=" O THR f 17 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N TRP f 22 " --> pdb=" O THR f 18 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ALA f 28 " --> pdb=" O GLY f 24 " (cutoff:3.500A) Processing helix chain 'f' and resid 30 through 35 removed outlier: 3.971A pdb=" N HIS f 34 " --> pdb=" O ASP f 30 " (cutoff:3.500A) removed outlier: 5.960A pdb=" N ASP f 35 " --> pdb=" O PHE f 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 30 through 35' Processing helix chain 'f' and resid 38 through 71 Processing helix chain 'f' and resid 73 through 81 removed outlier: 3.595A pdb=" N GLN f 79 " --> pdb=" O GLU f 75 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ASP f 80 " --> pdb=" O GLN f 76 " (cutoff:3.500A) Proline residue: f 81 - end of helix Processing helix chain 'f' and resid 97 through 106 removed outlier: 5.891A pdb=" N GLN f 106 " --> pdb=" O ASP f 102 " (cutoff:3.500A) Processing helix chain 'f' and resid 119 through 128 Processing helix chain 'f' and resid 131 through 159 removed outlier: 3.765A pdb=" N LEU f 135 " --> pdb=" O THR f 131 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N LEU f 157 " --> pdb=" O GLY f 153 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLN f 158 " --> pdb=" O TRP f 154 " (cutoff:3.500A) Proline residue: f 159 - end of helix Processing helix chain 'f' and resid 164 through 170 Processing helix chain 'f' and resid 171 through 181 Processing helix chain 'f' and resid 183 through 204 removed outlier: 4.889A pdb=" N ILE f 199 " --> pdb=" O VAL f 195 " (cutoff:3.500A) Proline residue: f 200 - end of helix Processing helix chain 'f' and resid 211 through 216 removed outlier: 5.798A pdb=" N LEU f 216 " --> pdb=" O PHE f 212 " (cutoff:3.500A) Processing helix chain 'f' and resid 222 through 228 removed outlier: 3.869A pdb=" N GLY f 228 " --> pdb=" O PRO f 224 " (cutoff:3.500A) Processing helix chain 'f' and resid 230 through 235 removed outlier: 4.266A pdb=" N ALA f 234 " --> pdb=" O TRP f 230 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLU f 235 " --> pdb=" O SER f 231 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 230 through 235' Processing helix chain 'f' and resid 269 through 290 removed outlier: 4.011A pdb=" N HIS f 289 " --> pdb=" O ILE f 285 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N MET f 290 " --> pdb=" O ILE f 286 " (cutoff:3.500A) Processing helix chain 'f' and resid 300 through 309 removed outlier: 3.586A pdb=" N HIS f 308 " --> pdb=" O ILE f 304 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N LYS f 309 " --> pdb=" O LEU f 305 " (cutoff:3.500A) Processing helix chain 'f' and resid 321 through 329 removed outlier: 3.600A pdb=" N SER f 329 " --> pdb=" O THR f 325 " (cutoff:3.500A) Processing helix chain 'f' and resid 330 through 355 removed outlier: 3.672A pdb=" N TYR f 353 " --> pdb=" O ALA f 349 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N SER f 354 " --> pdb=" O GLN f 350 " (cutoff:3.500A) Processing helix chain 'f' and resid 360 through 365 removed outlier: 3.662A pdb=" N ASP f 364 " --> pdb=" O PHE f 360 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N TYR f 365 " --> pdb=" O ILE f 361 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 360 through 365' Processing helix chain 'f' and resid 366 through 396 Processing helix chain 'f' and resid 399 through 404 removed outlier: 4.016A pdb=" N LYS f 404 " --> pdb=" O PRO f 400 " (cutoff:3.500A) Processing helix chain 'f' and resid 406 through 447 removed outlier: 5.885A pdb=" N GLU f 416 " --> pdb=" O LEU f 412 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N ALA f 417 " --> pdb=" O GLU f 413 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLY f 447 " --> pdb=" O VAL f 443 " (cutoff:3.500A) Processing helix chain 'f' and resid 457 through 468 Processing helix chain 'f' and resid 483 through 491 removed outlier: 4.840A pdb=" N GLY f 491 " --> pdb=" O ALA f 487 " (cutoff:3.500A) Processing helix chain 'f' and resid 493 through 503 Processing helix chain 'f' and resid 513 through 541 Processing helix chain 'f' and resid 549 through 554 removed outlier: 4.012A pdb=" N PHE f 553 " --> pdb=" O ASP f 549 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLY f 554 " --> pdb=" O LYS f 550 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 549 through 554' Processing helix chain 'f' and resid 571 through 604 removed outlier: 4.015A pdb=" N PHE f 581 " --> pdb=" O TYR f 577 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N TRP f 582 " --> pdb=" O LEU f 578 " (cutoff:3.500A) Processing helix chain 'f' and resid 605 through 612 removed outlier: 4.194A pdb=" N PHE f 609 " --> pdb=" O ASN f 605 " (cutoff:3.500A) Processing helix chain 'f' and resid 615 through 622 removed outlier: 3.622A pdb=" N TRP f 619 " --> pdb=" O TYR f 615 " (cutoff:3.500A) Processing helix chain 'f' and resid 624 through 634 removed outlier: 3.648A pdb=" N SER f 628 " --> pdb=" O LEU f 624 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N SER f 629 " --> pdb=" O TRP f 625 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N GLN f 630 " --> pdb=" O LEU f 626 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N LEU f 631 " --> pdb=" O ASN f 627 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLY f 634 " --> pdb=" O GLN f 630 " (cutoff:3.500A) Processing helix chain 'f' and resid 643 through 666 removed outlier: 3.644A pdb=" N PHE f 663 " --> pdb=" O THR f 659 " (cutoff:3.500A) Processing helix chain 'f' and resid 667 through 685 removed outlier: 4.117A pdb=" N TRP f 671 " --> pdb=" O TRP f 667 " (cutoff:3.500A) Processing helix chain 'f' and resid 686 through 692 removed outlier: 6.914A pdb=" N ILE f 690 " --> pdb=" O PRO f 686 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N VAL f 691 " --> pdb=" O LEU f 687 " (cutoff:3.500A) removed outlier: 5.146A pdb=" N GLY f 692 " --> pdb=" O ALA f 688 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 686 through 692' Processing helix chain 'f' and resid 701 through 733 Processing helix chain 'C' and resid 15 through 21 Processing helix chain 'C' and resid 44 through 49 removed outlier: 3.792A pdb=" N CYS C 48 " --> pdb=" O ARG C 44 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N VAL C 49 " --> pdb=" O THR C 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 44 through 49' Processing helix chain 'C' and resid 52 through 59 Proline residue: C 59 - end of helix Processing helix chain 'C' and resid 73 through 78 Processing helix chain 'N' and resid 15 through 21 Processing helix chain 'N' and resid 44 through 49 removed outlier: 3.792A pdb=" N CYS N 48 " --> pdb=" O ARG N 44 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N VAL N 49 " --> pdb=" O THR N 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 44 through 49' Processing helix chain 'N' and resid 52 through 59 Proline residue: N 59 - end of helix Processing helix chain 'N' and resid 73 through 78 Processing helix chain 'g' and resid 15 through 21 Processing helix chain 'g' and resid 44 through 49 removed outlier: 3.792A pdb=" N CYS g 48 " --> pdb=" O ARG g 44 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N VAL g 49 " --> pdb=" O THR g 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 44 through 49' Processing helix chain 'g' and resid 52 through 59 Proline residue: g 59 - end of helix Processing helix chain 'g' and resid 73 through 78 Processing helix chain 'D' and resid 19 through 25 removed outlier: 4.315A pdb=" N GLU D 23 " --> pdb=" O LEU D 19 " (cutoff:3.500A) Processing helix chain 'D' and resid 61 through 75 removed outlier: 3.662A pdb=" N ALA D 65 " --> pdb=" O ARG D 61 " (cutoff:3.500A) Processing helix chain 'D' and resid 127 through 132 removed outlier: 3.576A pdb=" N ILE D 131 " --> pdb=" O ASN D 127 " (cutoff:3.500A) Processing helix chain 'O' and resid 19 through 25 removed outlier: 4.315A pdb=" N GLU O 23 " --> pdb=" O LEU O 19 " (cutoff:3.500A) Processing helix chain 'O' and resid 61 through 75 removed outlier: 3.661A pdb=" N ALA O 65 " --> pdb=" O ARG O 61 " (cutoff:3.500A) Processing helix chain 'O' and resid 127 through 132 removed outlier: 3.576A pdb=" N ILE O 131 " --> pdb=" O ASN O 127 " (cutoff:3.500A) Processing helix chain 'h' and resid 19 through 25 removed outlier: 4.315A pdb=" N GLU h 23 " --> pdb=" O LEU h 19 " (cutoff:3.500A) Processing helix chain 'h' and resid 61 through 75 removed outlier: 3.662A pdb=" N ALA h 65 " --> pdb=" O ARG h 61 " (cutoff:3.500A) Processing helix chain 'h' and resid 127 through 132 removed outlier: 3.576A pdb=" N ILE h 131 " --> pdb=" O ASN h 127 " (cutoff:3.500A) Processing helix chain 'E' and resid 62 through 67 removed outlier: 3.957A pdb=" N LEU E 66 " --> pdb=" O ALA E 62 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N GLN E 67 " --> pdb=" O GLU E 63 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 62 through 67' Processing helix chain 'Q' and resid 62 through 67 removed outlier: 3.957A pdb=" N LEU Q 66 " --> pdb=" O ALA Q 62 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N GLN Q 67 " --> pdb=" O GLU Q 63 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 62 through 67' Processing helix chain 'i' and resid 62 through 67 removed outlier: 3.957A pdb=" N LEU i 66 " --> pdb=" O ALA i 62 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N GLN i 67 " --> pdb=" O GLU i 63 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 62 through 67' Processing helix chain 'F' and resid 34 through 44 removed outlier: 3.841A pdb=" N ALA F 44 " --> pdb=" O ARG F 40 " (cutoff:3.500A) Processing helix chain 'F' and resid 46 through 60 removed outlier: 4.506A pdb=" N GLN F 58 " --> pdb=" O GLU F 54 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N ALA F 59 " --> pdb=" O ASN F 55 " (cutoff:3.500A) removed outlier: 5.295A pdb=" N LEU F 60 " --> pdb=" O TYR F 56 " (cutoff:3.500A) Processing helix chain 'F' and resid 77 through 110 removed outlier: 3.818A pdb=" N PHE F 81 " --> pdb=" O HIS F 77 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N ILE F 83 " --> pdb=" O GLY F 79 " (cutoff:3.500A) Proline residue: F 84 - end of helix removed outlier: 3.730A pdb=" N LYS F 107 " --> pdb=" O LEU F 103 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N SER F 108 " --> pdb=" O GLN F 104 " (cutoff:3.500A) removed outlier: 4.896A pdb=" N ASP F 109 " --> pdb=" O ALA F 105 " (cutoff:3.500A) removed outlier: 5.724A pdb=" N LYS F 110 " --> pdb=" O ILE F 106 " (cutoff:3.500A) Processing helix chain 'F' and resid 111 through 119 removed outlier: 4.052A pdb=" N ILE F 119 " --> pdb=" O LYS F 115 " (cutoff:3.500A) Processing helix chain 'F' and resid 120 through 135 removed outlier: 4.798A pdb=" N PHE F 132 " --> pdb=" O SER F 128 " (cutoff:3.500A) removed outlier: 5.936A pdb=" N ALA F 133 " --> pdb=" O LEU F 129 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N TRP F 134 " --> pdb=" O THR F 130 " (cutoff:3.500A) Proline residue: F 135 - end of helix Processing helix chain 'F' and resid 136 through 145 removed outlier: 3.602A pdb=" N GLY F 145 " --> pdb=" O GLU F 141 " (cutoff:3.500A) Processing helix chain 'R' and resid 34 through 44 removed outlier: 3.841A pdb=" N ALA R 44 " --> pdb=" O ARG R 40 " (cutoff:3.500A) Processing helix chain 'R' and resid 46 through 60 removed outlier: 4.505A pdb=" N GLN R 58 " --> pdb=" O GLU R 54 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N ALA R 59 " --> pdb=" O ASN R 55 " (cutoff:3.500A) removed outlier: 5.294A pdb=" N LEU R 60 " --> pdb=" O TYR R 56 " (cutoff:3.500A) Processing helix chain 'R' and resid 77 through 110 removed outlier: 3.819A pdb=" N PHE R 81 " --> pdb=" O HIS R 77 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N ILE R 83 " --> pdb=" O GLY R 79 " (cutoff:3.500A) Proline residue: R 84 - end of helix removed outlier: 3.730A pdb=" N LYS R 107 " --> pdb=" O LEU R 103 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N SER R 108 " --> pdb=" O GLN R 104 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N ASP R 109 " --> pdb=" O ALA R 105 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N LYS R 110 " --> pdb=" O ILE R 106 " (cutoff:3.500A) Processing helix chain 'R' and resid 111 through 119 removed outlier: 4.053A pdb=" N ILE R 119 " --> pdb=" O LYS R 115 " (cutoff:3.500A) Processing helix chain 'R' and resid 120 through 135 removed outlier: 4.799A pdb=" N PHE R 132 " --> pdb=" O SER R 128 " (cutoff:3.500A) removed outlier: 5.936A pdb=" N ALA R 133 " --> pdb=" O LEU R 129 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N TRP R 134 " --> pdb=" O THR R 130 " (cutoff:3.500A) Proline residue: R 135 - end of helix Processing helix chain 'R' and resid 136 through 145 removed outlier: 3.603A pdb=" N GLY R 145 " --> pdb=" O GLU R 141 " (cutoff:3.500A) Processing helix chain 'j' and resid 34 through 44 removed outlier: 3.841A pdb=" N ALA j 44 " --> pdb=" O ARG j 40 " (cutoff:3.500A) Processing helix chain 'j' and resid 46 through 60 removed outlier: 4.505A pdb=" N GLN j 58 " --> pdb=" O GLU j 54 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N ALA j 59 " --> pdb=" O ASN j 55 " (cutoff:3.500A) removed outlier: 5.295A pdb=" N LEU j 60 " --> pdb=" O TYR j 56 " (cutoff:3.500A) Processing helix chain 'j' and resid 77 through 110 removed outlier: 3.819A pdb=" N PHE j 81 " --> pdb=" O HIS j 77 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N ILE j 83 " --> pdb=" O GLY j 79 " (cutoff:3.500A) Proline residue: j 84 - end of helix removed outlier: 3.730A pdb=" N LYS j 107 " --> pdb=" O LEU j 103 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N SER j 108 " --> pdb=" O GLN j 104 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N ASP j 109 " --> pdb=" O ALA j 105 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N LYS j 110 " --> pdb=" O ILE j 106 " (cutoff:3.500A) Processing helix chain 'j' and resid 111 through 119 removed outlier: 4.052A pdb=" N ILE j 119 " --> pdb=" O LYS j 115 " (cutoff:3.500A) Processing helix chain 'j' and resid 120 through 135 removed outlier: 4.798A pdb=" N PHE j 132 " --> pdb=" O SER j 128 " (cutoff:3.500A) removed outlier: 5.936A pdb=" N ALA j 133 " --> pdb=" O LEU j 129 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N TRP j 134 " --> pdb=" O THR j 130 " (cutoff:3.500A) Proline residue: j 135 - end of helix Processing helix chain 'j' and resid 136 through 145 removed outlier: 3.602A pdb=" N GLY j 145 " --> pdb=" O GLU j 141 " (cutoff:3.500A) Processing helix chain 'I' and resid 7 through 36 Proline residue: I 11 - end of helix Proline residue: I 16 - end of helix removed outlier: 4.654A pdb=" N LEU I 22 " --> pdb=" O VAL I 18 " (cutoff:3.500A) Proline residue: I 23 - end of helix Processing helix chain 'S' and resid 7 through 36 Proline residue: S 11 - end of helix Proline residue: S 16 - end of helix removed outlier: 4.654A pdb=" N LEU S 22 " --> pdb=" O VAL S 18 " (cutoff:3.500A) Proline residue: S 23 - end of helix Processing helix chain 'k' and resid 7 through 36 Proline residue: k 11 - end of helix Proline residue: k 16 - end of helix removed outlier: 4.654A pdb=" N LEU k 22 " --> pdb=" O VAL k 18 " (cutoff:3.500A) Proline residue: k 23 - end of helix Processing helix chain 'J' and resid 1 through 10 Processing helix chain 'J' and resid 11 through 33 Processing helix chain 'T' and resid 1 through 10 Processing helix chain 'T' and resid 11 through 33 Processing helix chain 'l' and resid 1 through 10 Processing helix chain 'l' and resid 11 through 33 Processing helix chain 'K' and resid 15 through 36 Processing helix chain 'K' and resid 56 through 82 Processing helix chain 'U' and resid 15 through 36 Processing helix chain 'U' and resid 56 through 82 Processing helix chain 'm' and resid 15 through 36 Processing helix chain 'm' and resid 56 through 82 Processing helix chain 'L' and resid 24 through 35 Proline residue: L 35 - end of helix Processing helix chain 'L' and resid 42 through 63 removed outlier: 3.763A pdb=" N TYR L 59 " --> pdb=" O GLY L 55 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N GLY L 60 " --> pdb=" O PHE L 56 " (cutoff:3.500A) Proline residue: L 61 - end of helix Processing helix chain 'L' and resid 73 through 99 Processing helix chain 'L' and resid 116 through 121 removed outlier: 6.762A pdb=" N PHE L 120 " --> pdb=" O PRO L 116 " (cutoff:3.500A) removed outlier: 5.404A pdb=" N THR L 121 " --> pdb=" O GLN L 117 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 116 through 121' Processing helix chain 'L' and resid 122 through 150 removed outlier: 3.756A pdb=" N THR L 149 " --> pdb=" O TYR L 145 " (cutoff:3.500A) Proline residue: L 150 - end of helix Processing helix chain 'L' and resid 151 through 164 removed outlier: 5.078A pdb=" N LEU L 155 " --> pdb=" O TYR L 151 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N VAL L 162 " --> pdb=" O ILE L 158 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N TRP L 163 " --> pdb=" O ALA L 159 " (cutoff:3.500A) Processing helix chain 'V' and resid 24 through 35 Proline residue: V 35 - end of helix Processing helix chain 'V' and resid 42 through 63 removed outlier: 3.764A pdb=" N TYR V 59 " --> pdb=" O GLY V 55 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N GLY V 60 " --> pdb=" O PHE V 56 " (cutoff:3.500A) Proline residue: V 61 - end of helix Processing helix chain 'V' and resid 73 through 99 Processing helix chain 'V' and resid 116 through 121 removed outlier: 6.761A pdb=" N PHE V 120 " --> pdb=" O PRO V 116 " (cutoff:3.500A) removed outlier: 5.405A pdb=" N THR V 121 " --> pdb=" O GLN V 117 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 116 through 121' Processing helix chain 'V' and resid 122 through 150 removed outlier: 3.756A pdb=" N THR V 149 " --> pdb=" O TYR V 145 " (cutoff:3.500A) Proline residue: V 150 - end of helix Processing helix chain 'V' and resid 151 through 164 removed outlier: 5.078A pdb=" N LEU V 155 " --> pdb=" O TYR V 151 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N VAL V 162 " --> pdb=" O ILE V 158 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N TRP V 163 " --> pdb=" O ALA V 159 " (cutoff:3.500A) Processing helix chain 'n' and resid 24 through 35 Proline residue: n 35 - end of helix Processing helix chain 'n' and resid 42 through 63 removed outlier: 3.764A pdb=" N TYR n 59 " --> pdb=" O GLY n 55 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N GLY n 60 " --> pdb=" O PHE n 56 " (cutoff:3.500A) Proline residue: n 61 - end of helix Processing helix chain 'n' and resid 73 through 99 Processing helix chain 'n' and resid 116 through 121 removed outlier: 6.762A pdb=" N PHE n 120 " --> pdb=" O PRO n 116 " (cutoff:3.500A) removed outlier: 5.405A pdb=" N THR n 121 " --> pdb=" O GLN n 117 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 116 through 121' Processing helix chain 'n' and resid 122 through 150 removed outlier: 3.756A pdb=" N THR n 149 " --> pdb=" O TYR n 145 " (cutoff:3.500A) Proline residue: n 150 - end of helix Processing helix chain 'n' and resid 151 through 164 removed outlier: 5.078A pdb=" N LEU n 155 " --> pdb=" O TYR n 151 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N VAL n 162 " --> pdb=" O ILE n 158 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N TRP n 163 " --> pdb=" O ALA n 159 " (cutoff:3.500A) Processing helix chain 'M' and resid 2 through 29 removed outlier: 4.322A pdb=" N VAL M 15 " --> pdb=" O LEU M 11 " (cutoff:3.500A) Proline residue: M 16 - end of helix Processing helix chain 'W' and resid 2 through 29 removed outlier: 4.322A pdb=" N VAL W 15 " --> pdb=" O LEU W 11 " (cutoff:3.500A) Proline residue: W 16 - end of helix Processing helix chain 'o' and resid 2 through 29 removed outlier: 4.322A pdb=" N VAL o 15 " --> pdb=" O LEU o 11 " (cutoff:3.500A) Proline residue: o 16 - end of helix Processing helix chain '1' and resid 15 through 20 removed outlier: 4.495A pdb=" N ARG 1 19 " --> pdb=" O ALA 1 15 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N PHE 1 20 " --> pdb=" O GLY 1 16 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 15 through 20' Processing helix chain '1' and resid 23 through 53 Processing helix chain '1' and resid 58 through 63 removed outlier: 3.970A pdb=" N GLN 1 62 " --> pdb=" O SER 1 58 " (cutoff:3.500A) removed outlier: 5.350A pdb=" N GLY 1 63 " --> pdb=" O MET 1 59 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 58 through 63' Processing helix chain '1' and resid 64 through 74 Proline residue: 1 68 - end of helix Processing helix chain '1' and resid 86 through 112 Processing helix chain '1' and resid 117 through 122 removed outlier: 3.780A pdb=" N ALA 1 121 " --> pdb=" O ASP 1 117 " (cutoff:3.500A) removed outlier: 5.269A pdb=" N SER 1 122 " --> pdb=" O LEU 1 118 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 117 through 122' Processing helix chain '1' and resid 124 through 130 removed outlier: 5.505A pdb=" N PHE 1 128 " --> pdb=" O ALA 1 124 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N HIS 1 129 " --> pdb=" O ALA 1 125 " (cutoff:3.500A) removed outlier: 5.967A pdb=" N PHE 1 130 " --> pdb=" O LYS 1 126 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 124 through 130' Processing helix chain '1' and resid 134 through 162 removed outlier: 3.878A pdb=" N LEU 1 138 " --> pdb=" O ASP 1 134 " (cutoff:3.500A) Processing helix chain '1' and resid 183 through 194 removed outlier: 4.301A pdb=" N GLN 1 191 " --> pdb=" O ILE 1 187 " (cutoff:3.500A) removed outlier: 5.598A pdb=" N THR 1 192 " --> pdb=" O TYR 1 188 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N HIS 1 193 " --> pdb=" O GLY 1 189 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N PHE 1 194 " --> pdb=" O TYR 1 190 " (cutoff:3.500A) Processing helix chain '1' and resid 199 through 224 removed outlier: 3.794A pdb=" N LEU 1 203 " --> pdb=" O ASN 1 199 " (cutoff:3.500A) Processing helix chain '1' and resid 227 through 234 removed outlier: 3.670A pdb=" N LYS 1 231 " --> pdb=" O PHE 1 227 " (cutoff:3.500A) Processing helix chain '1' and resid 237 through 262 Processing helix chain '1' and resid 263 through 268 removed outlier: 4.197A pdb=" N TYR 1 267 " --> pdb=" O ASN 1 263 " (cutoff:3.500A) Proline residue: 1 268 - end of helix No H-bonds generated for 'chain '1' and resid 263 through 268' Processing helix chain '1' and resid 298 through 327 removed outlier: 5.199A pdb=" N GLY 1 327 " --> pdb=" O LEU 1 323 " (cutoff:3.500A) Processing helix chain '1' and resid 329 through 338 removed outlier: 4.432A pdb=" N VAL 1 333 " --> pdb=" O ASP 1 329 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N GLU 1 334 " --> pdb=" O PHE 1 330 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LEU 1 337 " --> pdb=" O VAL 1 333 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N SER 1 338 " --> pdb=" O GLU 1 334 " (cutoff:3.500A) Processing helix chain '2' and resid 15 through 20 removed outlier: 4.319A pdb=" N ARG 2 19 " --> pdb=" O ALA 2 15 " (cutoff:3.500A) removed outlier: 4.958A pdb=" N PHE 2 20 " --> pdb=" O GLY 2 16 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 15 through 20' Processing helix chain '2' and resid 23 through 53 Processing helix chain '2' and resid 58 through 63 removed outlier: 4.103A pdb=" N GLN 2 62 " --> pdb=" O SER 2 58 " (cutoff:3.500A) removed outlier: 5.369A pdb=" N GLY 2 63 " --> pdb=" O MET 2 59 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 58 through 63' Processing helix chain '2' and resid 64 through 74 Proline residue: 2 68 - end of helix removed outlier: 3.533A pdb=" N GLY 2 74 " --> pdb=" O LEU 2 70 " (cutoff:3.500A) Processing helix chain '2' and resid 86 through 112 removed outlier: 3.550A pdb=" N PHE 2 112 " --> pdb=" O LEU 2 108 " (cutoff:3.500A) Processing helix chain '2' and resid 117 through 122 removed outlier: 4.052A pdb=" N ALA 2 121 " --> pdb=" O ASP 2 117 " (cutoff:3.500A) removed outlier: 5.705A pdb=" N SER 2 122 " --> pdb=" O LEU 2 118 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 117 through 122' Processing helix chain '2' and resid 124 through 130 removed outlier: 5.060A pdb=" N PHE 2 128 " --> pdb=" O ALA 2 124 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N HIS 2 129 " --> pdb=" O ALA 2 125 " (cutoff:3.500A) removed outlier: 5.711A pdb=" N PHE 2 130 " --> pdb=" O LYS 2 126 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 124 through 130' Processing helix chain '2' and resid 134 through 162 removed outlier: 3.761A pdb=" N LEU 2 138 " --> pdb=" O ASP 2 134 " (cutoff:3.500A) Processing helix chain '2' and resid 183 through 194 removed outlier: 4.296A pdb=" N GLN 2 191 " --> pdb=" O ILE 2 187 " (cutoff:3.500A) removed outlier: 5.574A pdb=" N THR 2 192 " --> pdb=" O TYR 2 188 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N HIS 2 193 " --> pdb=" O GLY 2 189 " (cutoff:3.500A) Processing helix chain '2' and resid 199 through 224 removed outlier: 3.580A pdb=" N LEU 2 203 " --> pdb=" O ASN 2 199 " (cutoff:3.500A) Processing helix chain '2' and resid 227 through 234 removed outlier: 3.636A pdb=" N LYS 2 231 " --> pdb=" O PHE 2 227 " (cutoff:3.500A) Processing helix chain '2' and resid 237 through 262 removed outlier: 3.699A pdb=" N ILE 2 241 " --> pdb=" O SER 2 237 " (cutoff:3.500A) Processing helix chain '2' and resid 263 through 268 removed outlier: 4.149A pdb=" N TYR 2 267 " --> pdb=" O ASN 2 263 " (cutoff:3.500A) Proline residue: 2 268 - end of helix No H-bonds generated for 'chain '2' and resid 263 through 268' Processing helix chain '2' and resid 298 through 327 removed outlier: 4.896A pdb=" N GLY 2 327 " --> pdb=" O LEU 2 323 " (cutoff:3.500A) Processing helix chain '2' and resid 329 through 338 removed outlier: 4.644A pdb=" N VAL 2 333 " --> pdb=" O ASP 2 329 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N GLU 2 334 " --> pdb=" O PHE 2 330 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N SER 2 338 " --> pdb=" O GLU 2 334 " (cutoff:3.500A) Processing helix chain '3' and resid 15 through 20 removed outlier: 4.130A pdb=" N ARG 3 19 " --> pdb=" O ALA 3 15 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N PHE 3 20 " --> pdb=" O GLY 3 16 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 15 through 20' Processing helix chain '3' and resid 23 through 53 Processing helix chain '3' and resid 58 through 63 removed outlier: 4.140A pdb=" N GLN 3 62 " --> pdb=" O SER 3 58 " (cutoff:3.500A) removed outlier: 5.596A pdb=" N GLY 3 63 " --> pdb=" O MET 3 59 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 58 through 63' Processing helix chain '3' and resid 64 through 74 Proline residue: 3 68 - end of helix Processing helix chain '3' and resid 86 through 112 removed outlier: 3.773A pdb=" N PHE 3 112 " --> pdb=" O LEU 3 108 " (cutoff:3.500A) Processing helix chain '3' and resid 117 through 122 removed outlier: 3.766A pdb=" N ALA 3 121 " --> pdb=" O ASP 3 117 " (cutoff:3.500A) removed outlier: 5.122A pdb=" N SER 3 122 " --> pdb=" O LEU 3 118 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 117 through 122' Processing helix chain '3' and resid 124 through 130 removed outlier: 5.030A pdb=" N PHE 3 128 " --> pdb=" O ALA 3 124 " (cutoff:3.500A) removed outlier: 5.855A pdb=" N PHE 3 130 " --> pdb=" O LYS 3 126 " (cutoff:3.500A) Processing helix chain '3' and resid 134 through 162 removed outlier: 3.901A pdb=" N LEU 3 138 " --> pdb=" O ASP 3 134 " (cutoff:3.500A) Processing helix chain '3' and resid 183 through 194 removed outlier: 3.603A pdb=" N ILE 3 187 " --> pdb=" O ASN 3 183 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N GLN 3 191 " --> pdb=" O ILE 3 187 " (cutoff:3.500A) removed outlier: 5.834A pdb=" N THR 3 192 " --> pdb=" O TYR 3 188 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N HIS 3 193 " --> pdb=" O GLY 3 189 " (cutoff:3.500A) Processing helix chain '3' and resid 199 through 224 Processing helix chain '3' and resid 227 through 234 removed outlier: 3.748A pdb=" N LYS 3 231 " --> pdb=" O PHE 3 227 " (cutoff:3.500A) Processing helix chain '3' and resid 237 through 262 Processing helix chain '3' and resid 263 through 268 removed outlier: 4.182A pdb=" N TYR 3 267 " --> pdb=" O ASN 3 263 " (cutoff:3.500A) Proline residue: 3 268 - end of helix No H-bonds generated for 'chain '3' and resid 263 through 268' Processing helix chain '3' and resid 298 through 327 removed outlier: 5.096A pdb=" N GLY 3 327 " --> pdb=" O LEU 3 323 " (cutoff:3.500A) Processing helix chain '3' and resid 329 through 338 removed outlier: 4.330A pdb=" N VAL 3 333 " --> pdb=" O ASP 3 329 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLU 3 334 " --> pdb=" O PHE 3 330 " (cutoff:3.500A) Processing helix chain '5' and resid 15 through 20 removed outlier: 4.452A pdb=" N ARG 5 19 " --> pdb=" O ALA 5 15 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N PHE 5 20 " --> pdb=" O GLY 5 16 " (cutoff:3.500A) No H-bonds generated for 'chain '5' and resid 15 through 20' Processing helix chain '5' and resid 23 through 53 Processing helix chain '5' and resid 58 through 63 removed outlier: 4.261A pdb=" N GLN 5 62 " --> pdb=" O SER 5 58 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N GLY 5 63 " --> pdb=" O MET 5 59 " (cutoff:3.500A) No H-bonds generated for 'chain '5' and resid 58 through 63' Processing helix chain '5' and resid 64 through 74 Proline residue: 5 68 - end of helix Processing helix chain '5' and resid 86 through 112 Processing helix chain '5' and resid 117 through 122 removed outlier: 4.162A pdb=" N ALA 5 121 " --> pdb=" O ASP 5 117 " (cutoff:3.500A) removed outlier: 5.647A pdb=" N SER 5 122 " --> pdb=" O LEU 5 118 " (cutoff:3.500A) No H-bonds generated for 'chain '5' and resid 117 through 122' Processing helix chain '5' and resid 124 through 130 removed outlier: 4.133A pdb=" N PHE 5 128 " --> pdb=" O ALA 5 124 " (cutoff:3.500A) removed outlier: 5.816A pdb=" N PHE 5 130 " --> pdb=" O LYS 5 126 " (cutoff:3.500A) Processing helix chain '5' and resid 134 through 162 removed outlier: 3.628A pdb=" N LEU 5 138 " --> pdb=" O ASP 5 134 " (cutoff:3.500A) Processing helix chain '5' and resid 183 through 194 removed outlier: 4.353A pdb=" N GLN 5 191 " --> pdb=" O ILE 5 187 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N THR 5 192 " --> pdb=" O TYR 5 188 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N HIS 5 193 " --> pdb=" O GLY 5 189 " (cutoff:3.500A) Processing helix chain '5' and resid 199 through 224 Processing helix chain '5' and resid 227 through 234 removed outlier: 3.779A pdb=" N LYS 5 231 " --> pdb=" O PHE 5 227 " (cutoff:3.500A) Processing helix chain '5' and resid 237 through 262 Processing helix chain '5' and resid 263 through 268 removed outlier: 4.215A pdb=" N TYR 5 267 " --> pdb=" O ASN 5 263 " (cutoff:3.500A) Proline residue: 5 268 - end of helix No H-bonds generated for 'chain '5' and resid 263 through 268' Processing helix chain '5' and resid 298 through 327 removed outlier: 5.087A pdb=" N GLY 5 327 " --> pdb=" O LEU 5 323 " (cutoff:3.500A) Processing helix chain '5' and resid 329 through 338 removed outlier: 4.193A pdb=" N VAL 5 333 " --> pdb=" O ASP 5 329 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLU 5 334 " --> pdb=" O PHE 5 330 " (cutoff:3.500A) Processing helix chain '6' and resid 15 through 20 removed outlier: 4.322A pdb=" N ARG 6 19 " --> pdb=" O ALA 6 15 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N PHE 6 20 " --> pdb=" O GLY 6 16 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 15 through 20' Processing helix chain '6' and resid 23 through 53 removed outlier: 3.501A pdb=" N LEU 6 53 " --> pdb=" O GLU 6 49 " (cutoff:3.500A) Processing helix chain '6' and resid 58 through 63 removed outlier: 3.796A pdb=" N GLN 6 62 " --> pdb=" O SER 6 58 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N GLY 6 63 " --> pdb=" O MET 6 59 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 58 through 63' Processing helix chain '6' and resid 64 through 74 Proline residue: 6 68 - end of helix Processing helix chain '6' and resid 86 through 112 Processing helix chain '6' and resid 117 through 122 removed outlier: 4.018A pdb=" N ALA 6 121 " --> pdb=" O ASP 6 117 " (cutoff:3.500A) removed outlier: 5.695A pdb=" N SER 6 122 " --> pdb=" O LEU 6 118 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 117 through 122' Processing helix chain '6' and resid 124 through 130 removed outlier: 4.457A pdb=" N PHE 6 128 " --> pdb=" O ALA 6 124 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N PHE 6 130 " --> pdb=" O LYS 6 126 " (cutoff:3.500A) Processing helix chain '6' and resid 134 through 162 removed outlier: 3.834A pdb=" N LEU 6 138 " --> pdb=" O ASP 6 134 " (cutoff:3.500A) Processing helix chain '6' and resid 183 through 194 removed outlier: 4.346A pdb=" N GLN 6 191 " --> pdb=" O ILE 6 187 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N THR 6 192 " --> pdb=" O TYR 6 188 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N HIS 6 193 " --> pdb=" O GLY 6 189 " (cutoff:3.500A) Processing helix chain '6' and resid 199 through 224 Processing helix chain '6' and resid 227 through 234 removed outlier: 3.511A pdb=" N LYS 6 231 " --> pdb=" O PHE 6 227 " (cutoff:3.500A) Processing helix chain '6' and resid 237 through 262 Processing helix chain '6' and resid 263 through 268 removed outlier: 4.480A pdb=" N TYR 6 267 " --> pdb=" O ASN 6 263 " (cutoff:3.500A) Proline residue: 6 268 - end of helix No H-bonds generated for 'chain '6' and resid 263 through 268' Processing helix chain '6' and resid 298 through 327 removed outlier: 4.868A pdb=" N GLY 6 327 " --> pdb=" O LEU 6 323 " (cutoff:3.500A) Processing helix chain '6' and resid 329 through 338 removed outlier: 3.716A pdb=" N VAL 6 333 " --> pdb=" O ASP 6 329 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N SER 6 338 " --> pdb=" O GLU 6 334 " (cutoff:3.500A) Processing helix chain 'Y' and resid 15 through 20 removed outlier: 4.494A pdb=" N ARG Y 19 " --> pdb=" O ALA Y 15 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N PHE Y 20 " --> pdb=" O GLY Y 16 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 15 through 20' Processing helix chain 'Y' and resid 23 through 53 Processing helix chain 'Y' and resid 58 through 63 removed outlier: 3.970A pdb=" N GLN Y 62 " --> pdb=" O SER Y 58 " (cutoff:3.500A) removed outlier: 5.350A pdb=" N GLY Y 63 " --> pdb=" O MET Y 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 58 through 63' Processing helix chain 'Y' and resid 64 through 74 Proline residue: Y 68 - end of helix Processing helix chain 'Y' and resid 86 through 112 Processing helix chain 'Y' and resid 117 through 122 removed outlier: 3.780A pdb=" N ALA Y 121 " --> pdb=" O ASP Y 117 " (cutoff:3.500A) removed outlier: 5.268A pdb=" N SER Y 122 " --> pdb=" O LEU Y 118 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 117 through 122' Processing helix chain 'Y' and resid 124 through 130 removed outlier: 5.504A pdb=" N PHE Y 128 " --> pdb=" O ALA Y 124 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N HIS Y 129 " --> pdb=" O ALA Y 125 " (cutoff:3.500A) removed outlier: 5.967A pdb=" N PHE Y 130 " --> pdb=" O LYS Y 126 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 124 through 130' Processing helix chain 'Y' and resid 134 through 162 removed outlier: 3.878A pdb=" N LEU Y 138 " --> pdb=" O ASP Y 134 " (cutoff:3.500A) Processing helix chain 'Y' and resid 183 through 194 removed outlier: 4.302A pdb=" N GLN Y 191 " --> pdb=" O ILE Y 187 " (cutoff:3.500A) removed outlier: 5.598A pdb=" N THR Y 192 " --> pdb=" O TYR Y 188 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N HIS Y 193 " --> pdb=" O GLY Y 189 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N PHE Y 194 " --> pdb=" O TYR Y 190 " (cutoff:3.500A) Processing helix chain 'Y' and resid 199 through 224 removed outlier: 3.794A pdb=" N LEU Y 203 " --> pdb=" O ASN Y 199 " (cutoff:3.500A) Processing helix chain 'Y' and resid 227 through 234 removed outlier: 3.670A pdb=" N LYS Y 231 " --> pdb=" O PHE Y 227 " (cutoff:3.500A) Processing helix chain 'Y' and resid 237 through 262 Processing helix chain 'Y' and resid 263 through 268 removed outlier: 4.197A pdb=" N TYR Y 267 " --> pdb=" O ASN Y 263 " (cutoff:3.500A) Proline residue: Y 268 - end of helix No H-bonds generated for 'chain 'Y' and resid 263 through 268' Processing helix chain 'Y' and resid 298 through 327 removed outlier: 5.199A pdb=" N GLY Y 327 " --> pdb=" O LEU Y 323 " (cutoff:3.500A) Processing helix chain 'Y' and resid 329 through 338 removed outlier: 4.431A pdb=" N VAL Y 333 " --> pdb=" O ASP Y 329 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLU Y 334 " --> pdb=" O PHE Y 330 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LEU Y 337 " --> pdb=" O VAL Y 333 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N SER Y 338 " --> pdb=" O GLU Y 334 " (cutoff:3.500A) Processing helix chain 'Z' and resid 15 through 20 removed outlier: 4.320A pdb=" N ARG Z 19 " --> pdb=" O ALA Z 15 " (cutoff:3.500A) removed outlier: 4.958A pdb=" N PHE Z 20 " --> pdb=" O GLY Z 16 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 15 through 20' Processing helix chain 'Z' and resid 23 through 53 Processing helix chain 'Z' and resid 58 through 63 removed outlier: 4.103A pdb=" N GLN Z 62 " --> pdb=" O SER Z 58 " (cutoff:3.500A) removed outlier: 5.369A pdb=" N GLY Z 63 " --> pdb=" O MET Z 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 58 through 63' Processing helix chain 'Z' and resid 64 through 74 Proline residue: Z 68 - end of helix removed outlier: 3.533A pdb=" N GLY Z 74 " --> pdb=" O LEU Z 70 " (cutoff:3.500A) Processing helix chain 'Z' and resid 86 through 112 removed outlier: 3.550A pdb=" N PHE Z 112 " --> pdb=" O LEU Z 108 " (cutoff:3.500A) Processing helix chain 'Z' and resid 117 through 122 removed outlier: 4.053A pdb=" N ALA Z 121 " --> pdb=" O ASP Z 117 " (cutoff:3.500A) removed outlier: 5.705A pdb=" N SER Z 122 " --> pdb=" O LEU Z 118 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 117 through 122' Processing helix chain 'Z' and resid 124 through 130 removed outlier: 5.060A pdb=" N PHE Z 128 " --> pdb=" O ALA Z 124 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N HIS Z 129 " --> pdb=" O ALA Z 125 " (cutoff:3.500A) removed outlier: 5.712A pdb=" N PHE Z 130 " --> pdb=" O LYS Z 126 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 124 through 130' Processing helix chain 'Z' and resid 134 through 162 removed outlier: 3.761A pdb=" N LEU Z 138 " --> pdb=" O ASP Z 134 " (cutoff:3.500A) Processing helix chain 'Z' and resid 183 through 194 removed outlier: 4.296A pdb=" N GLN Z 191 " --> pdb=" O ILE Z 187 " (cutoff:3.500A) removed outlier: 5.574A pdb=" N THR Z 192 " --> pdb=" O TYR Z 188 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N HIS Z 193 " --> pdb=" O GLY Z 189 " (cutoff:3.500A) Processing helix chain 'Z' and resid 199 through 224 removed outlier: 3.579A pdb=" N LEU Z 203 " --> pdb=" O ASN Z 199 " (cutoff:3.500A) Processing helix chain 'Z' and resid 227 through 234 removed outlier: 3.635A pdb=" N LYS Z 231 " --> pdb=" O PHE Z 227 " (cutoff:3.500A) Processing helix chain 'Z' and resid 237 through 262 removed outlier: 3.699A pdb=" N ILE Z 241 " --> pdb=" O SER Z 237 " (cutoff:3.500A) Processing helix chain 'Z' and resid 263 through 268 removed outlier: 4.148A pdb=" N TYR Z 267 " --> pdb=" O ASN Z 263 " (cutoff:3.500A) Proline residue: Z 268 - end of helix No H-bonds generated for 'chain 'Z' and resid 263 through 268' Processing helix chain 'Z' and resid 298 through 327 removed outlier: 4.896A pdb=" N GLY Z 327 " --> pdb=" O LEU Z 323 " (cutoff:3.500A) Processing helix chain 'Z' and resid 329 through 338 removed outlier: 4.644A pdb=" N VAL Z 333 " --> pdb=" O ASP Z 329 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N GLU Z 334 " --> pdb=" O PHE Z 330 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N SER Z 338 " --> pdb=" O GLU Z 334 " (cutoff:3.500A) Processing helix chain 'a' and resid 15 through 20 removed outlier: 4.130A pdb=" N ARG a 19 " --> pdb=" O ALA a 15 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N PHE a 20 " --> pdb=" O GLY a 16 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 15 through 20' Processing helix chain 'a' and resid 23 through 53 Processing helix chain 'a' and resid 58 through 63 removed outlier: 4.141A pdb=" N GLN a 62 " --> pdb=" O SER a 58 " (cutoff:3.500A) removed outlier: 5.597A pdb=" N GLY a 63 " --> pdb=" O MET a 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 58 through 63' Processing helix chain 'a' and resid 64 through 74 Proline residue: a 68 - end of helix Processing helix chain 'a' and resid 86 through 112 removed outlier: 3.773A pdb=" N PHE a 112 " --> pdb=" O LEU a 108 " (cutoff:3.500A) Processing helix chain 'a' and resid 117 through 122 removed outlier: 3.766A pdb=" N ALA a 121 " --> pdb=" O ASP a 117 " (cutoff:3.500A) removed outlier: 5.122A pdb=" N SER a 122 " --> pdb=" O LEU a 118 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 117 through 122' Processing helix chain 'a' and resid 124 through 130 removed outlier: 5.030A pdb=" N PHE a 128 " --> pdb=" O ALA a 124 " (cutoff:3.500A) removed outlier: 5.855A pdb=" N PHE a 130 " --> pdb=" O LYS a 126 " (cutoff:3.500A) Processing helix chain 'a' and resid 134 through 162 removed outlier: 3.902A pdb=" N LEU a 138 " --> pdb=" O ASP a 134 " (cutoff:3.500A) Processing helix chain 'a' and resid 183 through 194 removed outlier: 3.603A pdb=" N ILE a 187 " --> pdb=" O ASN a 183 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N GLN a 191 " --> pdb=" O ILE a 187 " (cutoff:3.500A) removed outlier: 5.835A pdb=" N THR a 192 " --> pdb=" O TYR a 188 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N HIS a 193 " --> pdb=" O GLY a 189 " (cutoff:3.500A) Processing helix chain 'a' and resid 199 through 224 Processing helix chain 'a' and resid 227 through 234 removed outlier: 3.748A pdb=" N LYS a 231 " --> pdb=" O PHE a 227 " (cutoff:3.500A) Processing helix chain 'a' and resid 237 through 262 Processing helix chain 'a' and resid 263 through 268 removed outlier: 4.182A pdb=" N TYR a 267 " --> pdb=" O ASN a 263 " (cutoff:3.500A) Proline residue: a 268 - end of helix No H-bonds generated for 'chain 'a' and resid 263 through 268' Processing helix chain 'a' and resid 298 through 327 removed outlier: 5.095A pdb=" N GLY a 327 " --> pdb=" O LEU a 323 " (cutoff:3.500A) Processing helix chain 'a' and resid 329 through 338 removed outlier: 4.330A pdb=" N VAL a 333 " --> pdb=" O ASP a 329 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLU a 334 " --> pdb=" O PHE a 330 " (cutoff:3.500A) Processing helix chain 'c' and resid 15 through 20 removed outlier: 4.452A pdb=" N ARG c 19 " --> pdb=" O ALA c 15 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N PHE c 20 " --> pdb=" O GLY c 16 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 15 through 20' Processing helix chain 'c' and resid 23 through 53 Processing helix chain 'c' and resid 58 through 63 removed outlier: 4.262A pdb=" N GLN c 62 " --> pdb=" O SER c 58 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N GLY c 63 " --> pdb=" O MET c 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 58 through 63' Processing helix chain 'c' and resid 64 through 74 Proline residue: c 68 - end of helix Processing helix chain 'c' and resid 86 through 112 Processing helix chain 'c' and resid 117 through 122 removed outlier: 4.162A pdb=" N ALA c 121 " --> pdb=" O ASP c 117 " (cutoff:3.500A) removed outlier: 5.647A pdb=" N SER c 122 " --> pdb=" O LEU c 118 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 117 through 122' Processing helix chain 'c' and resid 124 through 130 removed outlier: 4.134A pdb=" N PHE c 128 " --> pdb=" O ALA c 124 " (cutoff:3.500A) removed outlier: 5.815A pdb=" N PHE c 130 " --> pdb=" O LYS c 126 " (cutoff:3.500A) Processing helix chain 'c' and resid 134 through 162 removed outlier: 3.628A pdb=" N LEU c 138 " --> pdb=" O ASP c 134 " (cutoff:3.500A) Processing helix chain 'c' and resid 183 through 194 removed outlier: 4.353A pdb=" N GLN c 191 " --> pdb=" O ILE c 187 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N THR c 192 " --> pdb=" O TYR c 188 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N HIS c 193 " --> pdb=" O GLY c 189 " (cutoff:3.500A) Processing helix chain 'c' and resid 199 through 224 Processing helix chain 'c' and resid 227 through 234 removed outlier: 3.779A pdb=" N LYS c 231 " --> pdb=" O PHE c 227 " (cutoff:3.500A) Processing helix chain 'c' and resid 237 through 262 Processing helix chain 'c' and resid 263 through 268 removed outlier: 4.215A pdb=" N TYR c 267 " --> pdb=" O ASN c 263 " (cutoff:3.500A) Proline residue: c 268 - end of helix No H-bonds generated for 'chain 'c' and resid 263 through 268' Processing helix chain 'c' and resid 298 through 327 removed outlier: 5.086A pdb=" N GLY c 327 " --> pdb=" O LEU c 323 " (cutoff:3.500A) Processing helix chain 'c' and resid 329 through 338 removed outlier: 4.193A pdb=" N VAL c 333 " --> pdb=" O ASP c 329 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N GLU c 334 " --> pdb=" O PHE c 330 " (cutoff:3.500A) Processing helix chain 'd' and resid 15 through 20 removed outlier: 4.322A pdb=" N ARG d 19 " --> pdb=" O ALA d 15 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N PHE d 20 " --> pdb=" O GLY d 16 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 15 through 20' Processing helix chain 'd' and resid 23 through 53 removed outlier: 3.501A pdb=" N LEU d 53 " --> pdb=" O GLU d 49 " (cutoff:3.500A) Processing helix chain 'd' and resid 58 through 63 removed outlier: 3.796A pdb=" N GLN d 62 " --> pdb=" O SER d 58 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N GLY d 63 " --> pdb=" O MET d 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 58 through 63' Processing helix chain 'd' and resid 64 through 74 Proline residue: d 68 - end of helix Processing helix chain 'd' and resid 86 through 112 Processing helix chain 'd' and resid 117 through 122 removed outlier: 4.018A pdb=" N ALA d 121 " --> pdb=" O ASP d 117 " (cutoff:3.500A) removed outlier: 5.696A pdb=" N SER d 122 " --> pdb=" O LEU d 118 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 117 through 122' Processing helix chain 'd' and resid 124 through 130 removed outlier: 4.458A pdb=" N PHE d 128 " --> pdb=" O ALA d 124 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N PHE d 130 " --> pdb=" O LYS d 126 " (cutoff:3.500A) Processing helix chain 'd' and resid 134 through 162 removed outlier: 3.834A pdb=" N LEU d 138 " --> pdb=" O ASP d 134 " (cutoff:3.500A) Processing helix chain 'd' and resid 183 through 194 removed outlier: 4.346A pdb=" N GLN d 191 " --> pdb=" O ILE d 187 " (cutoff:3.500A) removed outlier: 5.549A pdb=" N THR d 192 " --> pdb=" O TYR d 188 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N HIS d 193 " --> pdb=" O GLY d 189 " (cutoff:3.500A) Processing helix chain 'd' and resid 199 through 224 Processing helix chain 'd' and resid 227 through 234 removed outlier: 3.511A pdb=" N LYS d 231 " --> pdb=" O PHE d 227 " (cutoff:3.500A) Processing helix chain 'd' and resid 237 through 262 Processing helix chain 'd' and resid 263 through 268 removed outlier: 4.480A pdb=" N TYR d 267 " --> pdb=" O ASN d 263 " (cutoff:3.500A) Proline residue: d 268 - end of helix No H-bonds generated for 'chain 'd' and resid 263 through 268' Processing helix chain 'd' and resid 298 through 327 removed outlier: 4.868A pdb=" N GLY d 327 " --> pdb=" O LEU d 323 " (cutoff:3.500A) Processing helix chain 'd' and resid 329 through 338 removed outlier: 3.716A pdb=" N VAL d 333 " --> pdb=" O ASP d 329 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N SER d 338 " --> pdb=" O GLU d 334 " (cutoff:3.500A) Processing helix chain 'q' and resid 15 through 20 removed outlier: 4.495A pdb=" N ARG q 19 " --> pdb=" O ALA q 15 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N PHE q 20 " --> pdb=" O GLY q 16 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 15 through 20' Processing helix chain 'q' and resid 23 through 53 Processing helix chain 'q' and resid 58 through 63 removed outlier: 3.969A pdb=" N GLN q 62 " --> pdb=" O SER q 58 " (cutoff:3.500A) removed outlier: 5.349A pdb=" N GLY q 63 " --> pdb=" O MET q 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 58 through 63' Processing helix chain 'q' and resid 64 through 74 Proline residue: q 68 - end of helix Processing helix chain 'q' and resid 86 through 112 Processing helix chain 'q' and resid 117 through 122 removed outlier: 3.780A pdb=" N ALA q 121 " --> pdb=" O ASP q 117 " (cutoff:3.500A) removed outlier: 5.269A pdb=" N SER q 122 " --> pdb=" O LEU q 118 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 117 through 122' Processing helix chain 'q' and resid 124 through 130 removed outlier: 5.505A pdb=" N PHE q 128 " --> pdb=" O ALA q 124 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N HIS q 129 " --> pdb=" O ALA q 125 " (cutoff:3.500A) removed outlier: 5.967A pdb=" N PHE q 130 " --> pdb=" O LYS q 126 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 124 through 130' Processing helix chain 'q' and resid 134 through 162 removed outlier: 3.879A pdb=" N LEU q 138 " --> pdb=" O ASP q 134 " (cutoff:3.500A) Processing helix chain 'q' and resid 183 through 194 removed outlier: 4.301A pdb=" N GLN q 191 " --> pdb=" O ILE q 187 " (cutoff:3.500A) removed outlier: 5.598A pdb=" N THR q 192 " --> pdb=" O TYR q 188 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N HIS q 193 " --> pdb=" O GLY q 189 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N PHE q 194 " --> pdb=" O TYR q 190 " (cutoff:3.500A) Processing helix chain 'q' and resid 199 through 224 removed outlier: 3.793A pdb=" N LEU q 203 " --> pdb=" O ASN q 199 " (cutoff:3.500A) Processing helix chain 'q' and resid 227 through 234 removed outlier: 3.670A pdb=" N LYS q 231 " --> pdb=" O PHE q 227 " (cutoff:3.500A) Processing helix chain 'q' and resid 237 through 262 Processing helix chain 'q' and resid 263 through 268 removed outlier: 4.198A pdb=" N TYR q 267 " --> pdb=" O ASN q 263 " (cutoff:3.500A) Proline residue: q 268 - end of helix No H-bonds generated for 'chain 'q' and resid 263 through 268' Processing helix chain 'q' and resid 298 through 327 removed outlier: 5.199A pdb=" N GLY q 327 " --> pdb=" O LEU q 323 " (cutoff:3.500A) Processing helix chain 'q' and resid 329 through 338 removed outlier: 4.432A pdb=" N VAL q 333 " --> pdb=" O ASP q 329 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N GLU q 334 " --> pdb=" O PHE q 330 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LEU q 337 " --> pdb=" O VAL q 333 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N SER q 338 " --> pdb=" O GLU q 334 " (cutoff:3.500A) Processing helix chain 'r' and resid 15 through 20 removed outlier: 4.319A pdb=" N ARG r 19 " --> pdb=" O ALA r 15 " (cutoff:3.500A) removed outlier: 4.958A pdb=" N PHE r 20 " --> pdb=" O GLY r 16 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 15 through 20' Processing helix chain 'r' and resid 23 through 53 Processing helix chain 'r' and resid 58 through 63 removed outlier: 4.102A pdb=" N GLN r 62 " --> pdb=" O SER r 58 " (cutoff:3.500A) removed outlier: 5.369A pdb=" N GLY r 63 " --> pdb=" O MET r 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 58 through 63' Processing helix chain 'r' and resid 64 through 74 Proline residue: r 68 - end of helix removed outlier: 3.533A pdb=" N GLY r 74 " --> pdb=" O LEU r 70 " (cutoff:3.500A) Processing helix chain 'r' and resid 86 through 112 removed outlier: 3.550A pdb=" N PHE r 112 " --> pdb=" O LEU r 108 " (cutoff:3.500A) Processing helix chain 'r' and resid 117 through 122 removed outlier: 4.052A pdb=" N ALA r 121 " --> pdb=" O ASP r 117 " (cutoff:3.500A) removed outlier: 5.705A pdb=" N SER r 122 " --> pdb=" O LEU r 118 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 117 through 122' Processing helix chain 'r' and resid 124 through 130 removed outlier: 5.060A pdb=" N PHE r 128 " --> pdb=" O ALA r 124 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N HIS r 129 " --> pdb=" O ALA r 125 " (cutoff:3.500A) removed outlier: 5.711A pdb=" N PHE r 130 " --> pdb=" O LYS r 126 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 124 through 130' Processing helix chain 'r' and resid 134 through 162 removed outlier: 3.761A pdb=" N LEU r 138 " --> pdb=" O ASP r 134 " (cutoff:3.500A) Processing helix chain 'r' and resid 183 through 194 removed outlier: 4.296A pdb=" N GLN r 191 " --> pdb=" O ILE r 187 " (cutoff:3.500A) removed outlier: 5.574A pdb=" N THR r 192 " --> pdb=" O TYR r 188 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N HIS r 193 " --> pdb=" O GLY r 189 " (cutoff:3.500A) Processing helix chain 'r' and resid 199 through 224 removed outlier: 3.580A pdb=" N LEU r 203 " --> pdb=" O ASN r 199 " (cutoff:3.500A) Processing helix chain 'r' and resid 227 through 234 removed outlier: 3.635A pdb=" N LYS r 231 " --> pdb=" O PHE r 227 " (cutoff:3.500A) Processing helix chain 'r' and resid 237 through 262 removed outlier: 3.699A pdb=" N ILE r 241 " --> pdb=" O SER r 237 " (cutoff:3.500A) Processing helix chain 'r' and resid 263 through 268 removed outlier: 4.149A pdb=" N TYR r 267 " --> pdb=" O ASN r 263 " (cutoff:3.500A) Proline residue: r 268 - end of helix No H-bonds generated for 'chain 'r' and resid 263 through 268' Processing helix chain 'r' and resid 298 through 327 removed outlier: 4.896A pdb=" N GLY r 327 " --> pdb=" O LEU r 323 " (cutoff:3.500A) Processing helix chain 'r' and resid 329 through 338 removed outlier: 4.644A pdb=" N VAL r 333 " --> pdb=" O ASP r 329 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N GLU r 334 " --> pdb=" O PHE r 330 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N SER r 338 " --> pdb=" O GLU r 334 " (cutoff:3.500A) Processing helix chain 's' and resid 15 through 20 removed outlier: 4.129A pdb=" N ARG s 19 " --> pdb=" O ALA s 15 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N PHE s 20 " --> pdb=" O GLY s 16 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 15 through 20' Processing helix chain 's' and resid 23 through 53 Processing helix chain 's' and resid 58 through 63 removed outlier: 4.140A pdb=" N GLN s 62 " --> pdb=" O SER s 58 " (cutoff:3.500A) removed outlier: 5.597A pdb=" N GLY s 63 " --> pdb=" O MET s 59 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 58 through 63' Processing helix chain 's' and resid 64 through 74 Proline residue: s 68 - end of helix Processing helix chain 's' and resid 86 through 112 removed outlier: 3.773A pdb=" N PHE s 112 " --> pdb=" O LEU s 108 " (cutoff:3.500A) Processing helix chain 's' and resid 117 through 122 removed outlier: 3.765A pdb=" N ALA s 121 " --> pdb=" O ASP s 117 " (cutoff:3.500A) removed outlier: 5.121A pdb=" N SER s 122 " --> pdb=" O LEU s 118 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 117 through 122' Processing helix chain 's' and resid 124 through 130 removed outlier: 5.030A pdb=" N PHE s 128 " --> pdb=" O ALA s 124 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N PHE s 130 " --> pdb=" O LYS s 126 " (cutoff:3.500A) Processing helix chain 's' and resid 134 through 162 removed outlier: 3.901A pdb=" N LEU s 138 " --> pdb=" O ASP s 134 " (cutoff:3.500A) Processing helix chain 's' and resid 183 through 194 removed outlier: 3.604A pdb=" N ILE s 187 " --> pdb=" O ASN s 183 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N GLN s 191 " --> pdb=" O ILE s 187 " (cutoff:3.500A) removed outlier: 5.834A pdb=" N THR s 192 " --> pdb=" O TYR s 188 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N HIS s 193 " --> pdb=" O GLY s 189 " (cutoff:3.500A) Processing helix chain 's' and resid 199 through 224 Processing helix chain 's' and resid 227 through 234 removed outlier: 3.749A pdb=" N LYS s 231 " --> pdb=" O PHE s 227 " (cutoff:3.500A) Processing helix chain 's' and resid 237 through 262 Processing helix chain 's' and resid 263 through 268 removed outlier: 4.182A pdb=" N TYR s 267 " --> pdb=" O ASN s 263 " (cutoff:3.500A) Proline residue: s 268 - end of helix No H-bonds generated for 'chain 's' and resid 263 through 268' Processing helix chain 's' and resid 298 through 327 removed outlier: 5.096A pdb=" N GLY s 327 " --> pdb=" O LEU s 323 " (cutoff:3.500A) Processing helix chain 's' and resid 329 through 338 removed outlier: 4.330A pdb=" N VAL s 333 " --> pdb=" O ASP s 329 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N GLU s 334 " --> pdb=" O PHE s 330 " (cutoff:3.500A) Processing helix chain 'u' and resid 15 through 20 removed outlier: 4.452A pdb=" N ARG u 19 " --> pdb=" O ALA u 15 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N PHE u 20 " --> pdb=" O GLY u 16 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 15 through 20' Processing helix chain 'u' and resid 23 through 53 Processing helix chain 'u' and resid 58 through 63 removed outlier: 4.261A pdb=" N GLN u 62 " --> pdb=" O SER u 58 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N GLY u 63 " --> pdb=" O MET u 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 58 through 63' Processing helix chain 'u' and resid 64 through 74 Proline residue: u 68 - end of helix Processing helix chain 'u' and resid 86 through 112 Processing helix chain 'u' and resid 117 through 122 removed outlier: 4.162A pdb=" N ALA u 121 " --> pdb=" O ASP u 117 " (cutoff:3.500A) removed outlier: 5.647A pdb=" N SER u 122 " --> pdb=" O LEU u 118 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 117 through 122' Processing helix chain 'u' and resid 124 through 130 removed outlier: 4.134A pdb=" N PHE u 128 " --> pdb=" O ALA u 124 " (cutoff:3.500A) removed outlier: 5.816A pdb=" N PHE u 130 " --> pdb=" O LYS u 126 " (cutoff:3.500A) Processing helix chain 'u' and resid 134 through 162 removed outlier: 3.627A pdb=" N LEU u 138 " --> pdb=" O ASP u 134 " (cutoff:3.500A) Processing helix chain 'u' and resid 183 through 194 removed outlier: 4.352A pdb=" N GLN u 191 " --> pdb=" O ILE u 187 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N THR u 192 " --> pdb=" O TYR u 188 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N HIS u 193 " --> pdb=" O GLY u 189 " (cutoff:3.500A) Processing helix chain 'u' and resid 199 through 224 Processing helix chain 'u' and resid 227 through 234 removed outlier: 3.780A pdb=" N LYS u 231 " --> pdb=" O PHE u 227 " (cutoff:3.500A) Processing helix chain 'u' and resid 237 through 262 Processing helix chain 'u' and resid 263 through 268 removed outlier: 4.215A pdb=" N TYR u 267 " --> pdb=" O ASN u 263 " (cutoff:3.500A) Proline residue: u 268 - end of helix No H-bonds generated for 'chain 'u' and resid 263 through 268' Processing helix chain 'u' and resid 298 through 327 removed outlier: 5.087A pdb=" N GLY u 327 " --> pdb=" O LEU u 323 " (cutoff:3.500A) Processing helix chain 'u' and resid 329 through 338 removed outlier: 4.192A pdb=" N VAL u 333 " --> pdb=" O ASP u 329 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N GLU u 334 " --> pdb=" O PHE u 330 " (cutoff:3.500A) Processing helix chain 'v' and resid 15 through 20 removed outlier: 4.323A pdb=" N ARG v 19 " --> pdb=" O ALA v 15 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N PHE v 20 " --> pdb=" O GLY v 16 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 15 through 20' Processing helix chain 'v' and resid 23 through 53 removed outlier: 3.501A pdb=" N LEU v 53 " --> pdb=" O GLU v 49 " (cutoff:3.500A) Processing helix chain 'v' and resid 58 through 63 removed outlier: 3.796A pdb=" N GLN v 62 " --> pdb=" O SER v 58 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N GLY v 63 " --> pdb=" O MET v 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 58 through 63' Processing helix chain 'v' and resid 64 through 74 Proline residue: v 68 - end of helix Processing helix chain 'v' and resid 86 through 112 Processing helix chain 'v' and resid 117 through 122 removed outlier: 4.018A pdb=" N ALA v 121 " --> pdb=" O ASP v 117 " (cutoff:3.500A) removed outlier: 5.696A pdb=" N SER v 122 " --> pdb=" O LEU v 118 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 117 through 122' Processing helix chain 'v' and resid 124 through 130 removed outlier: 4.457A pdb=" N PHE v 128 " --> pdb=" O ALA v 124 " (cutoff:3.500A) removed outlier: 6.231A pdb=" N PHE v 130 " --> pdb=" O LYS v 126 " (cutoff:3.500A) Processing helix chain 'v' and resid 134 through 162 removed outlier: 3.833A pdb=" N LEU v 138 " --> pdb=" O ASP v 134 " (cutoff:3.500A) Processing helix chain 'v' and resid 183 through 194 removed outlier: 4.346A pdb=" N GLN v 191 " --> pdb=" O ILE v 187 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N THR v 192 " --> pdb=" O TYR v 188 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N HIS v 193 " --> pdb=" O GLY v 189 " (cutoff:3.500A) Processing helix chain 'v' and resid 199 through 224 Processing helix chain 'v' and resid 227 through 234 removed outlier: 3.510A pdb=" N LYS v 231 " --> pdb=" O PHE v 227 " (cutoff:3.500A) Processing helix chain 'v' and resid 237 through 262 Processing helix chain 'v' and resid 263 through 268 removed outlier: 4.480A pdb=" N TYR v 267 " --> pdb=" O ASN v 263 " (cutoff:3.500A) Proline residue: v 268 - end of helix No H-bonds generated for 'chain 'v' and resid 263 through 268' Processing helix chain 'v' and resid 298 through 327 removed outlier: 4.868A pdb=" N GLY v 327 " --> pdb=" O LEU v 323 " (cutoff:3.500A) Processing helix chain 'v' and resid 329 through 338 removed outlier: 3.715A pdb=" N VAL v 333 " --> pdb=" O ASP v 329 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N SER v 338 " --> pdb=" O GLU v 334 " (cutoff:3.500A) Processing helix chain '4' and resid 15 through 21 removed outlier: 4.868A pdb=" N ARG 4 19 " --> pdb=" O ALA 4 15 " (cutoff:3.500A) removed outlier: 4.984A pdb=" N PHE 4 20 " --> pdb=" O GLY 4 16 " (cutoff:3.500A) removed outlier: 4.925A pdb=" N ALA 4 21 " --> pdb=" O ASN 4 17 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 15 through 21' Processing helix chain '4' and resid 23 through 53 Processing helix chain '4' and resid 58 through 63 removed outlier: 3.695A pdb=" N GLN 4 62 " --> pdb=" O SER 4 58 " (cutoff:3.500A) removed outlier: 5.026A pdb=" N GLY 4 63 " --> pdb=" O MET 4 59 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 58 through 63' Processing helix chain '4' and resid 64 through 74 Proline residue: 4 68 - end of helix Processing helix chain '4' and resid 86 through 112 Processing helix chain '4' and resid 117 through 122 removed outlier: 4.227A pdb=" N ALA 4 121 " --> pdb=" O ASP 4 117 " (cutoff:3.500A) removed outlier: 5.795A pdb=" N SER 4 122 " --> pdb=" O LEU 4 118 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 117 through 122' Processing helix chain '4' and resid 124 through 130 removed outlier: 4.943A pdb=" N PHE 4 128 " --> pdb=" O ALA 4 124 " (cutoff:3.500A) removed outlier: 5.520A pdb=" N PHE 4 130 " --> pdb=" O LYS 4 126 " (cutoff:3.500A) Processing helix chain '4' and resid 134 through 162 removed outlier: 3.959A pdb=" N LEU 4 138 " --> pdb=" O ASP 4 134 " (cutoff:3.500A) Processing helix chain '4' and resid 183 through 191 removed outlier: 3.760A pdb=" N ILE 4 187 " --> pdb=" O ASN 4 183 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N GLN 4 191 " --> pdb=" O ILE 4 187 " (cutoff:3.500A) Processing helix chain '4' and resid 199 through 224 Processing helix chain '4' and resid 227 through 234 Processing helix chain '4' and resid 237 through 263 Processing helix chain '4' and resid 298 through 327 removed outlier: 4.936A pdb=" N GLY 4 327 " --> pdb=" O LEU 4 323 " (cutoff:3.500A) Processing helix chain '4' and resid 329 through 339 removed outlier: 4.468A pdb=" N VAL 4 333 " --> pdb=" O ASP 4 329 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLU 4 334 " --> pdb=" O PHE 4 330 " (cutoff:3.500A) Processing helix chain 'b' and resid 15 through 21 removed outlier: 4.867A pdb=" N ARG b 19 " --> pdb=" O ALA b 15 " (cutoff:3.500A) removed outlier: 4.983A pdb=" N PHE b 20 " --> pdb=" O GLY b 16 " (cutoff:3.500A) removed outlier: 4.925A pdb=" N ALA b 21 " --> pdb=" O ASN b 17 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 15 through 21' Processing helix chain 'b' and resid 23 through 53 Processing helix chain 'b' and resid 58 through 63 removed outlier: 3.695A pdb=" N GLN b 62 " --> pdb=" O SER b 58 " (cutoff:3.500A) removed outlier: 5.026A pdb=" N GLY b 63 " --> pdb=" O MET b 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 58 through 63' Processing helix chain 'b' and resid 64 through 74 Proline residue: b 68 - end of helix Processing helix chain 'b' and resid 86 through 112 Processing helix chain 'b' and resid 117 through 122 removed outlier: 4.228A pdb=" N ALA b 121 " --> pdb=" O ASP b 117 " (cutoff:3.500A) removed outlier: 5.795A pdb=" N SER b 122 " --> pdb=" O LEU b 118 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 117 through 122' Processing helix chain 'b' and resid 124 through 130 removed outlier: 4.943A pdb=" N PHE b 128 " --> pdb=" O ALA b 124 " (cutoff:3.500A) removed outlier: 5.520A pdb=" N PHE b 130 " --> pdb=" O LYS b 126 " (cutoff:3.500A) Processing helix chain 'b' and resid 134 through 162 removed outlier: 3.959A pdb=" N LEU b 138 " --> pdb=" O ASP b 134 " (cutoff:3.500A) Processing helix chain 'b' and resid 183 through 191 removed outlier: 3.760A pdb=" N ILE b 187 " --> pdb=" O ASN b 183 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N GLN b 191 " --> pdb=" O ILE b 187 " (cutoff:3.500A) Processing helix chain 'b' and resid 199 through 224 Processing helix chain 'b' and resid 227 through 234 Processing helix chain 'b' and resid 237 through 263 Processing helix chain 'b' and resid 298 through 327 removed outlier: 4.936A pdb=" N GLY b 327 " --> pdb=" O LEU b 323 " (cutoff:3.500A) Processing helix chain 'b' and resid 329 through 339 removed outlier: 4.468A pdb=" N VAL b 333 " --> pdb=" O ASP b 329 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU b 334 " --> pdb=" O PHE b 330 " (cutoff:3.500A) Processing helix chain 't' and resid 15 through 21 removed outlier: 4.868A pdb=" N ARG t 19 " --> pdb=" O ALA t 15 " (cutoff:3.500A) removed outlier: 4.984A pdb=" N PHE t 20 " --> pdb=" O GLY t 16 " (cutoff:3.500A) removed outlier: 4.924A pdb=" N ALA t 21 " --> pdb=" O ASN t 17 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 15 through 21' Processing helix chain 't' and resid 23 through 53 Processing helix chain 't' and resid 58 through 63 removed outlier: 3.695A pdb=" N GLN t 62 " --> pdb=" O SER t 58 " (cutoff:3.500A) removed outlier: 5.026A pdb=" N GLY t 63 " --> pdb=" O MET t 59 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 58 through 63' Processing helix chain 't' and resid 64 through 74 Proline residue: t 68 - end of helix Processing helix chain 't' and resid 86 through 112 Processing helix chain 't' and resid 117 through 122 removed outlier: 4.228A pdb=" N ALA t 121 " --> pdb=" O ASP t 117 " (cutoff:3.500A) removed outlier: 5.795A pdb=" N SER t 122 " --> pdb=" O LEU t 118 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 117 through 122' Processing helix chain 't' and resid 124 through 130 removed outlier: 4.942A pdb=" N PHE t 128 " --> pdb=" O ALA t 124 " (cutoff:3.500A) removed outlier: 5.520A pdb=" N PHE t 130 " --> pdb=" O LYS t 126 " (cutoff:3.500A) Processing helix chain 't' and resid 134 through 162 removed outlier: 3.959A pdb=" N LEU t 138 " --> pdb=" O ASP t 134 " (cutoff:3.500A) Processing helix chain 't' and resid 183 through 191 removed outlier: 3.760A pdb=" N ILE t 187 " --> pdb=" O ASN t 183 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N GLN t 191 " --> pdb=" O ILE t 187 " (cutoff:3.500A) Processing helix chain 't' and resid 199 through 224 Processing helix chain 't' and resid 227 through 234 Processing helix chain 't' and resid 237 through 263 Processing helix chain 't' and resid 298 through 327 removed outlier: 4.936A pdb=" N GLY t 327 " --> pdb=" O LEU t 323 " (cutoff:3.500A) Processing helix chain 't' and resid 329 through 339 removed outlier: 4.467A pdb=" N VAL t 333 " --> pdb=" O ASP t 329 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLU t 334 " --> pdb=" O PHE t 330 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'C' and resid 2 through 8 removed outlier: 5.674A pdb=" N SER C 2 " --> pdb=" O GLY C 70 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N GLY C 70 " --> pdb=" O SER C 2 " (cutoff:3.500A) removed outlier: 5.957A pdb=" N SER C 64 " --> pdb=" O TYR C 8 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'C' and resid 26 through 31 No H-bonds generated for sheet with id= 2 Processing sheet with id= 3, first strand: chain 'N' and resid 2 through 8 removed outlier: 5.674A pdb=" N SER N 2 " --> pdb=" O GLY N 70 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N GLY N 70 " --> pdb=" O SER N 2 " (cutoff:3.500A) removed outlier: 5.957A pdb=" N SER N 64 " --> pdb=" O TYR N 8 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'N' and resid 26 through 31 No H-bonds generated for sheet with id= 4 Processing sheet with id= 5, first strand: chain 'g' and resid 2 through 8 removed outlier: 5.673A pdb=" N SER g 2 " --> pdb=" O GLY g 70 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLY g 70 " --> pdb=" O SER g 2 " (cutoff:3.500A) removed outlier: 5.957A pdb=" N SER g 64 " --> pdb=" O TYR g 8 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'g' and resid 26 through 31 No H-bonds generated for sheet with id= 6 Processing sheet with id= 7, first strand: chain 'D' and resid 38 through 42 removed outlier: 4.310A pdb=" N GLY D 46 " --> pdb=" O LEU D 42 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'D' and resid 54 through 60 removed outlier: 6.476A pdb=" N ILE D 85 " --> pdb=" O LEU D 97 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ASP D 93 " --> pdb=" O PHE D 89 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'O' and resid 38 through 42 removed outlier: 4.309A pdb=" N GLY O 46 " --> pdb=" O LEU O 42 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'O' and resid 54 through 60 removed outlier: 6.476A pdb=" N ILE O 85 " --> pdb=" O LEU O 97 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ASP O 93 " --> pdb=" O PHE O 89 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'h' and resid 38 through 42 removed outlier: 4.310A pdb=" N GLY h 46 " --> pdb=" O LEU h 42 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'h' and resid 54 through 60 removed outlier: 6.476A pdb=" N ILE h 85 " --> pdb=" O LEU h 97 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ASP h 93 " --> pdb=" O PHE h 89 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'E' and resid 7 through 11 removed outlier: 4.540A pdb=" N ASP E 7 " --> pdb=" O VAL E 25 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N GLU E 21 " --> pdb=" O ILE E 11 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N VAL E 38 " --> pdb=" O ALA E 26 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N ASN E 57 " --> pdb=" O PHE E 41 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'Q' and resid 7 through 11 removed outlier: 4.540A pdb=" N ASP Q 7 " --> pdb=" O VAL Q 25 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N GLU Q 21 " --> pdb=" O ILE Q 11 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N VAL Q 38 " --> pdb=" O ALA Q 26 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N ASN Q 57 " --> pdb=" O PHE Q 41 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'i' and resid 7 through 11 removed outlier: 4.540A pdb=" N ASP i 7 " --> pdb=" O VAL i 25 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N GLU i 21 " --> pdb=" O ILE i 11 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N VAL i 38 " --> pdb=" O ALA i 26 " (cutoff:3.500A) removed outlier: 5.695A pdb=" N ASN i 57 " --> pdb=" O PHE i 41 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain '1' and resid 165 through 169 removed outlier: 3.660A pdb=" N THR 1 173 " --> pdb=" O ASP 1 168 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain '1' and resid 276 through 280 Processing sheet with id= 18, first strand: chain '2' and resid 165 through 169 removed outlier: 3.671A pdb=" N LEU 2 166 " --> pdb=" O ARG 2 175 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N THR 2 173 " --> pdb=" O ASP 2 168 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain '2' and resid 276 through 280 Processing sheet with id= 20, first strand: chain '3' and resid 165 through 169 Processing sheet with id= 21, first strand: chain '3' and resid 276 through 280 Processing sheet with id= 22, first strand: chain '5' and resid 165 through 169 removed outlier: 3.685A pdb=" N ASP 5 168 " --> pdb=" O THR 5 173 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N THR 5 173 " --> pdb=" O ASP 5 168 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain '5' and resid 276 through 280 Processing sheet with id= 24, first strand: chain '6' and resid 165 through 169 removed outlier: 3.787A pdb=" N LEU 6 166 " --> pdb=" O ARG 6 175 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N THR 6 173 " --> pdb=" O ASP 6 168 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain '6' and resid 276 through 280 Processing sheet with id= 26, first strand: chain 'Y' and resid 165 through 169 removed outlier: 3.660A pdb=" N THR Y 173 " --> pdb=" O ASP Y 168 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'Y' and resid 276 through 280 Processing sheet with id= 28, first strand: chain 'Z' and resid 165 through 169 removed outlier: 3.670A pdb=" N LEU Z 166 " --> pdb=" O ARG Z 175 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N THR Z 173 " --> pdb=" O ASP Z 168 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'Z' and resid 276 through 280 Processing sheet with id= 30, first strand: chain 'a' and resid 165 through 169 Processing sheet with id= 31, first strand: chain 'a' and resid 276 through 280 Processing sheet with id= 32, first strand: chain 'c' and resid 165 through 169 removed outlier: 3.685A pdb=" N ASP c 168 " --> pdb=" O THR c 173 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N THR c 173 " --> pdb=" O ASP c 168 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'c' and resid 276 through 280 Processing sheet with id= 34, first strand: chain 'd' and resid 165 through 169 removed outlier: 3.788A pdb=" N LEU d 166 " --> pdb=" O ARG d 175 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N THR d 173 " --> pdb=" O ASP d 168 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'd' and resid 276 through 280 Processing sheet with id= 36, first strand: chain 'q' and resid 165 through 169 removed outlier: 3.659A pdb=" N THR q 173 " --> pdb=" O ASP q 168 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'q' and resid 276 through 280 Processing sheet with id= 38, first strand: chain 'r' and resid 165 through 169 removed outlier: 3.672A pdb=" N LEU r 166 " --> pdb=" O ARG r 175 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N THR r 173 " --> pdb=" O ASP r 168 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'r' and resid 276 through 280 Processing sheet with id= 40, first strand: chain 's' and resid 165 through 169 Processing sheet with id= 41, first strand: chain 's' and resid 276 through 280 Processing sheet with id= 42, first strand: chain 'u' and resid 165 through 169 removed outlier: 3.686A pdb=" N ASP u 168 " --> pdb=" O THR u 173 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N THR u 173 " --> pdb=" O ASP u 168 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'u' and resid 276 through 280 Processing sheet with id= 44, first strand: chain 'v' and resid 165 through 169 removed outlier: 3.787A pdb=" N LEU v 166 " --> pdb=" O ARG v 175 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N THR v 173 " --> pdb=" O ASP v 168 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'v' and resid 276 through 280 Processing sheet with id= 46, first strand: chain '4' and resid 276 through 280 Processing sheet with id= 47, first strand: chain 'b' and resid 276 through 280 Processing sheet with id= 48, first strand: chain 't' and resid 276 through 280 5856 hydrogen bonds defined for protein. 17550 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: 55.80 Time building geometry restraints manager: 50.02 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.42: 61706 1.42 - 1.63: 86284 1.63 - 1.85: 540 1.85 - 2.07: 1188 2.07 - 2.28: 1296 Bond restraints: 151014 Sorted by residual: bond pdb=" C12 PQN B2002 " pdb=" C13 PQN B2002 " ideal model delta sigma weight residual 1.334 1.534 -0.200 2.00e-02 2.50e+03 1.00e+02 bond pdb=" C12 PQN f2002 " pdb=" C13 PQN f2002 " ideal model delta sigma weight residual 1.334 1.534 -0.200 2.00e-02 2.50e+03 1.00e+02 bond pdb=" C12 PQN H2002 " pdb=" C13 PQN H2002 " ideal model delta sigma weight residual 1.334 1.534 -0.200 2.00e-02 2.50e+03 9.99e+01 bond pdb=" C12 PQN G2001 " pdb=" C13 PQN G2001 " ideal model delta sigma weight residual 1.334 1.533 -0.199 2.00e-02 2.50e+03 9.89e+01 bond pdb=" C12 PQN e2001 " pdb=" C13 PQN e2001 " ideal model delta sigma weight residual 1.334 1.533 -0.199 2.00e-02 2.50e+03 9.89e+01 ... (remaining 151009 not shown) Histogram of bond angle deviations from ideal: 73.37 - 94.42: 2489 94.42 - 115.47: 98192 115.47 - 136.52: 111926 136.52 - 157.57: 600 157.57 - 178.61: 1188 Bond angle restraints: 214395 Sorted by residual: angle pdb=" N ILE B 665 " pdb=" CA ILE B 665 " pdb=" C ILE B 665 " ideal model delta sigma weight residual 110.82 119.65 -8.83 9.70e-01 1.06e+00 8.29e+01 angle pdb=" N ILE f 665 " pdb=" CA ILE f 665 " pdb=" C ILE f 665 " ideal model delta sigma weight residual 110.82 119.65 -8.83 9.70e-01 1.06e+00 8.28e+01 angle pdb=" N ILE H 665 " pdb=" CA ILE H 665 " pdb=" C ILE H 665 " ideal model delta sigma weight residual 110.82 119.62 -8.80 9.70e-01 1.06e+00 8.23e+01 angle pdb=" N ARG B 668 " pdb=" CA ARG B 668 " pdb=" C ARG B 668 " ideal model delta sigma weight residual 111.28 120.16 -8.88 1.09e+00 8.42e-01 6.64e+01 angle pdb=" N ARG f 668 " pdb=" CA ARG f 668 " pdb=" C ARG f 668 " ideal model delta sigma weight residual 111.28 120.14 -8.86 1.09e+00 8.42e-01 6.60e+01 ... (remaining 214390 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 25.46: 62201 25.46 - 50.91: 5761 50.91 - 76.37: 1689 76.37 - 101.82: 159 101.82 - 127.28: 102 Dihedral angle restraints: 69912 sinusoidal: 33396 harmonic: 36516 Sorted by residual: dihedral pdb=" CA VAL f 476 " pdb=" C VAL f 476 " pdb=" N LEU f 477 " pdb=" CA LEU f 477 " ideal model delta harmonic sigma weight residual 180.00 157.90 22.10 0 5.00e+00 4.00e-02 1.95e+01 dihedral pdb=" CA VAL H 476 " pdb=" C VAL H 476 " pdb=" N LEU H 477 " pdb=" CA LEU H 477 " ideal model delta harmonic sigma weight residual 180.00 157.96 22.04 0 5.00e+00 4.00e-02 1.94e+01 dihedral pdb=" CA VAL B 476 " pdb=" C VAL B 476 " pdb=" N LEU B 477 " pdb=" CA LEU B 477 " ideal model delta harmonic sigma weight residual 180.00 157.96 22.04 0 5.00e+00 4.00e-02 1.94e+01 ... (remaining 69909 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.263: 18349 0.263 - 0.526: 56 0.526 - 0.789: 0 0.789 - 1.051: 0 1.051 - 1.314: 3 Chirality restraints: 18408 Sorted by residual: chirality pdb=" CBD CLA e1011 " pdb=" CAD CLA e1011 " pdb=" CGD CLA e1011 " pdb=" CHA CLA e1011 " both_signs ideal model delta sigma weight residual False 2.67 1.36 1.31 2.00e-01 2.50e+01 4.32e+01 chirality pdb=" CBD CLA A1011 " pdb=" CAD CLA A1011 " pdb=" CGD CLA A1011 " pdb=" CHA CLA A1011 " both_signs ideal model delta sigma weight residual False 2.67 1.36 1.31 2.00e-01 2.50e+01 4.30e+01 chirality pdb=" CBD CLA G1011 " pdb=" CAD CLA G1011 " pdb=" CGD CLA G1011 " pdb=" CHA CLA G1011 " both_signs ideal model delta sigma weight residual False 2.67 1.36 1.31 2.00e-01 2.50e+01 4.29e+01 ... (remaining 18405 not shown) Planarity restraints: 27915 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C11 PQN H2002 " -0.102 2.00e-02 2.50e+03 2.19e-01 6.02e+02 pdb=" C12 PQN H2002 " 0.271 2.00e-02 2.50e+03 pdb=" C13 PQN H2002 " -0.362 2.00e-02 2.50e+03 pdb=" C14 PQN H2002 " 0.155 2.00e-02 2.50e+03 pdb=" C15 PQN H2002 " 0.039 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C11 PQN B2002 " 0.102 2.00e-02 2.50e+03 2.19e-01 6.02e+02 pdb=" C12 PQN B2002 " -0.270 2.00e-02 2.50e+03 pdb=" C13 PQN B2002 " 0.362 2.00e-02 2.50e+03 pdb=" C14 PQN B2002 " -0.155 2.00e-02 2.50e+03 pdb=" C15 PQN B2002 " -0.039 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C11 PQN f2002 " 0.102 2.00e-02 2.50e+03 2.19e-01 6.01e+02 pdb=" C12 PQN f2002 " -0.270 2.00e-02 2.50e+03 pdb=" C13 PQN f2002 " 0.362 2.00e-02 2.50e+03 pdb=" C14 PQN f2002 " -0.155 2.00e-02 2.50e+03 pdb=" C15 PQN f2002 " -0.039 2.00e-02 2.50e+03 ... (remaining 27912 not shown) Histogram of nonbonded interaction distances: 2.25 - 2.78: 26230 2.78 - 3.31: 114985 3.31 - 3.84: 274607 3.84 - 4.37: 324070 4.37 - 4.90: 537318 Nonbonded interactions: 1277210 Sorted by model distance: nonbonded pdb=" O VAL 4 282 " pdb=" NB CLA 4 519 " model vdw 2.255 3.120 nonbonded pdb=" O VAL t 282 " pdb=" NB CLA t 519 " model vdw 2.255 3.120 nonbonded pdb=" O VAL b 282 " pdb=" NB CLA b 519 " model vdw 2.255 3.120 nonbonded pdb=" O2 LHG G5005 " pdb=" O3 LHG G5005 " model vdw 2.256 2.432 nonbonded pdb=" O2 LHG A5005 " pdb=" O3 LHG A5005 " model vdw 2.256 2.432 ... (remaining 1277205 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 '1' and (resid 1 through 339 or (resid 501 and (name NB or name ND or nam \ e C1 or name C10 or name C11 or name C12 or name C13 or name C14 or name C15 or \ name C1A or name C1B or name C1C or name C1D or name C2 or name C2A or name C2B \ or name C2C or name C2D or name C3 or name C3A or name C3B or name C3C or name C \ 3D or name C4 or name C4A or name C4B or name C4C or name C4D or name C5 or name \ C6 or name C7 or name C8 or name C9 or name CAA or name CAB or name CAC or name \ CAD or name CBA or name CBB or name CBC or name CBD or name CED or name CGA or \ name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name CMB \ or name CMC or name CMD or name NA or name NC or name O1A or name O1D or name O \ 2A or name O2D or name OBD or name MG )) or (resid 502 and (name NB or name ND o \ r name C1 or name C1A or name C1B or name C1C or name C1D or name C2 or name C2A \ or name C2B or name C2C or name C2D or name C3 or name C3A or name C3B or name \ C3C or name C3D or name C4 or name C4A or name C4B or name C4C or name C4D or na \ me C5 or name CAA or name CAB or name CAC or name CAD or name CBA or name CBB or \ name CBC or name CBD or name CED or name CGA or name CGD or name CHA or name CH \ B or name CHC or name CHD or name CMA or name CMB or name CMC or name CMD or nam \ e NA or name NC or name O1A or name O1D or name O2A or name O2D or name OBD or n \ ame MG )) or (resid 503 and (name NB or name ND or name C1 or name C1A or name C \ 1B or name C1C or name C1D or name C2 or name C2A or name C2B or name C2C or nam \ e C2D or name C3 or name C3A or name C3B or name C3C or name C3D or name C4 or n \ ame C4A or name C4B or name C4C or name C4D or name C5 or name C6 or name C7 or \ name CAA or name CAB or name CAC or name CAD or name CBA or name CBB or name CBC \ or name CBD or name CED or name CGA or name CGD or name CHA or name CHB or name \ CHC or name CHD or name CMA or name CMB or name CMC or name CMD or name NA or n \ ame NC or name O1A or name O1D or name O2A or name O2D or name OBD or name MG )) \ or resid 504 or (resid 505 and (name NB or name ND or name C1 or name C10 or na \ me C11 or name C12 or name C13 or name C14 or name C15 or name C16 or name C1A o \ r name C1B or name C1C or name C1D or name C2 or name C2A or name C2B or name C2 \ C or name C2D or name C3 or name C3A or name C3B or name C3C or name C3D or name \ C4 or name C4A or name C4B or name C4C or name C4D or name C5 or name C6 or nam \ e C7 or name C8 or name C9 or name CAA or name CAB or name CAC or name CAD or na \ me CBA or name CBB or name CBC or name CBD or name CED or name CGA or name CGD o \ r name CHA or name CHB or name CHC or name CHD or name CMA or name CMB or name C \ MC or name CMD or name NA or name NC or name O1A or name O1D or name O2A or name \ O2D or name OBD or name MG )) or (resid 506 through 517 and (name NB or name ND \ or name C1A or name C1B or name C1C or name C1D or name C2A or name C2B or name \ C2C or name C2D or name C3A or name C3B or name C3C or name C3D or name C4A or \ name C4B or name C4C or name C4D or name CAA or name CAB or name CAC or name CAD \ or name CBA or name CBB or name CBC or name CBD or name CED or name CGA or name \ CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name CMB or \ name CMC or name CMD or name NA or name NC or name O1A or name O1D or name O2A o \ r name O2D or name OBD or name MG )) or (resid 518 and (name NB or name ND or na \ me C1 or name C10 or name C1A or name C1B or name C1C or name C1D or name C2 or \ name C2A or name C2B or name C2C or name C2D or name C3 or name C3A or name C3B \ or name C3C or name C3D or name C4 or name C4A or name C4B or name C4C or name C \ 4D or name C5 or name C6 or name C7 or name C8 or name C9 or name CAA or name CA \ B or name CAC or name CAD or name CBA or name CBB or name CBC or name CBD or nam \ e CED or name CGA or name CGD or name CHA or name CHB or name CHC or name CHD or \ name CMA or name CMB or name CMC or name CMD or name NA or name NC or name O1A \ or name O1D or name O2A or name O2D or name OBD or name MG )) or (resid 519 and \ (name NB or name ND or name C1 or name C1A or name C1B or name C1C or name C1D o \ r name C2A or name C2B or name C2C or name C2D or name C3A or name C3B or name C \ 3C or name C3D or name C4A or name C4B or name C4C or name C4D or name CAA or na \ me CAB or name CAC or name CAD or name CBA or name CBB or name CBC or name CBD o \ r name CED or name CGA or name CGD or name CHA or name CHB or name CHC or name C \ HD or name CMA or name CMB or name CMC or name CMD or name NA or name NC or name \ O1A or name O1D or name O2A or name O2D or name OBD or name MG )) or resid 521 \ through 524 or (resid 822 and (name C1 or name C2 or name C23 or name C24 or nam \ e C3 or name C4 or name C44 or name C45 or name C46 or name C5 or name C6 or nam \ e C7 or name C8 or name O10 or name O2 or name O3 or name O4 or name O47 or name \ O48 or name O49 or name O5 or name O6 or name O7 or name O8 or name O9 or name \ S )))) selection = (chain '2' and (resid 1 through 339 or (resid 501 and (name NB or name ND or nam \ e C1 or name C10 or name C11 or name C12 or name C13 or name C14 or name C15 or \ name C1A or name C1B or name C1C or name C1D or name C2 or name C2A or name C2B \ or name C2C or name C2D or name C3 or name C3A or name C3B or name C3C or name C \ 3D or name C4 or name C4A or name C4B or name C4C or name C4D or name C5 or name \ C6 or name C7 or name C8 or name C9 or name CAA or name CAB or name CAC or name \ CAD or name CBA or name CBB or name CBC or name CBD or name CED or name CGA or \ name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name CMB \ or name CMC or name CMD or name NA or name NC or name O1A or name O1D or name O \ 2A or name O2D or name OBD or name MG )) or (resid 502 and (name NB or name ND o \ r name C1 or name C1A or name C1B or name C1C or name C1D or name C2 or name C2A \ or name C2B or name C2C or name C2D or name C3 or name C3A or name C3B or name \ C3C or name C3D or name C4 or name C4A or name C4B or name C4C or name C4D or na \ me C5 or name CAA or name CAB or name CAC or name CAD or name CBA or name CBB or \ name CBC or name CBD or name CED or name CGA or name CGD or name CHA or name CH \ B or name CHC or name CHD or name CMA or name CMB or name CMC or name CMD or nam \ e NA or name NC or name O1A or name O1D or name O2A or name O2D or name OBD or n \ ame MG )) or (resid 503 and (name NB or name ND or name C1 or name C1A or name C \ 1B or name C1C or name C1D or name C2 or name C2A or name C2B or name C2C or nam \ e C2D or name C3 or name C3A or name C3B or name C3C or name C3D or name C4 or n \ ame C4A or name C4B or name C4C or name C4D or name C5 or name C6 or name C7 or \ name CAA or name CAB or name CAC or name CAD or name CBA or name CBB or name CBC \ or name CBD or name CED or name CGA or name CGD or name CHA or name CHB or name \ CHC or name CHD or name CMA or name CMB or name CMC or name CMD or name NA or n \ ame NC or name O1A or name O1D or name O2A or name O2D or name OBD or name MG )) \ or (resid 504 and (name NB or name ND or name C1A or name C1B or name C1C or na \ me C1D or name C2A or name C2B or name C2C or name C2D or name C3A or name C3B o \ r name C3C or name C3D or name C4A or name C4B or name C4C or name C4D or name C \ AA or name CAB or name CAC or name CAD or name CBA or name CBB or name CBC or na \ me CBD or name CED or name CGA or name CGD or name CHA or name CHB or name CHC o \ r name CHD or name CMA or name CMB or name CMC or name CMD or name NA or name NC \ or name O1A or name O1D or name O2A or name O2D or name OBD or name MG )) or (r \ esid 505 and (name NB or name ND or name C1 or name C10 or name C11 or name C12 \ or name C13 or name C14 or name C15 or name C16 or name C1A or name C1B or name \ C1C or name C1D or name C2 or name C2A or name C2B or name C2C or name C2D or na \ me C3 or name C3A or name C3B or name C3C or name C3D or name C4 or name C4A or \ name C4B or name C4C or name C4D or name C5 or name C6 or name C7 or name C8 or \ name C9 or name CAA or name CAB or name CAC or name CAD or name CBA or name CBB \ or name CBC or name CBD or name CED or name CGA or name CGD or name CHA or name \ CHB or name CHC or name CHD or name CMA or name CMB or name CMC or name CMD or n \ ame NA or name NC or name O1A or name O1D or name O2A or name O2D or name OBD or \ name MG )) or (resid 506 through 517 and (name NB or name ND or name C1A or nam \ e C1B or name C1C or name C1D or name C2A or name C2B or name C2C or name C2D or \ name C3A or name C3B or name C3C or name C3D or name C4A or name C4B or name C4 \ C or name C4D or name CAA or name CAB or name CAC or name CAD or name CBA or nam \ e CBB or name CBC or name CBD or name CED or name CGA or name CGD or name CHA or \ name CHB or name CHC or name CHD or name CMA or name CMB or name CMC or name CM \ D or name NA or name NC or name O1A or name O1D or name O2A or name O2D or name \ OBD or name MG )) or (resid 518 and (name NB or name ND or name C1 or name C10 o \ r name C1A or name C1B or name C1C or name C1D or name C2 or name C2A or name C2 \ B or name C2C or name C2D or name C3 or name C3A or name C3B or name C3C or name \ C3D or name C4 or name C4A or name C4B or name C4C or name C4D or name C5 or na \ me C6 or name C7 or name C8 or name C9 or name CAA or name CAB or name CAC or na \ me CAD or name CBA or name CBB or name CBC or name CBD or name CED or name CGA o \ r name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name C \ MB or name CMC or name CMD or name NA or name NC or name O1A or name O1D or name \ O2A or name O2D or name OBD or name MG )) or (resid 519 and (name NB or name ND \ or name C1 or name C1A or name C1B or name C1C or name C1D or name C2A or name \ C2B or name C2C or name C2D or name C3A or name C3B or name C3C or name C3D or n \ ame C4A or name C4B or name C4C or name C4D or name CAA or name CAB or name CAC \ or name CAD or name CBA or name CBB or name CBC or name CBD or name CED or name \ CGA or name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or n \ ame CMB or name CMC or name CMD or name NA or name NC or name O1A or name O1D or \ name O2A or name O2D or name OBD or name MG )) or resid 521 through 524 or (res \ id 822 and (name C1 or name C2 or name C23 or name C24 or name C3 or name C4 or \ name C44 or name C45 or name C46 or name C5 or name C6 or name C7 or name C8 or \ name O10 or name O2 or name O3 or name O4 or name O47 or name O48 or name O49 or \ name O5 or name O6 or name O7 or name O8 or name O9 or name S )))) selection = (chain '3' and (resid 1 through 339 or (resid 501 and (name NB or name ND or nam \ e C1 or name C10 or name C11 or name C12 or name C13 or name C14 or name C15 or \ name C1A or name C1B or name C1C or name C1D or name C2 or name C2A or name C2B \ or name C2C or name C2D or name C3 or name C3A or name C3B or name C3C or name C \ 3D or name C4 or name C4A or name C4B or name C4C or name C4D or name C5 or name \ C6 or name C7 or name C8 or name C9 or name CAA or name CAB or name CAC or name \ CAD or name CBA or name CBB or name CBC or name CBD or name CED or name CGA or \ name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name CMB \ or name CMC or name CMD or name NA or name NC or name O1A or name O1D or name O \ 2A or name O2D or name OBD or name MG )) or resid 502 or (resid 503 and (name NB \ or name ND or name C1 or name C1A or name C1B or name C1C or name C1D or name C \ 2 or name C2A or name C2B or name C2C or name C2D or name C3 or name C3A or name \ C3B or name C3C or name C3D or name C4 or name C4A or name C4B or name C4C or n \ ame C4D or name C5 or name C6 or name C7 or name CAA or name CAB or name CAC or \ name CAD or name CBA or name CBB or name CBC or name CBD or name CED or name CGA \ or name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name \ CMB or name CMC or name CMD or name NA or name NC or name O1A or name O1D or na \ me O2A or name O2D or name OBD or name MG )) or resid 504 or (resid 505 and (nam \ e NB or name ND or name C1 or name C10 or name C11 or name C12 or name C13 or na \ me C14 or name C15 or name C16 or name C1A or name C1B or name C1C or name C1D o \ r name C2 or name C2A or name C2B or name C2C or name C2D or name C3 or name C3A \ or name C3B or name C3C or name C3D or name C4 or name C4A or name C4B or name \ C4C or name C4D or name C5 or name C6 or name C7 or name C8 or name C9 or name C \ AA or name CAB or name CAC or name CAD or name CBA or name CBB or name CBC or na \ me CBD or name CED or name CGA or name CGD or name CHA or name CHB or name CHC o \ r name CHD or name CMA or name CMB or name CMC or name CMD or name NA or name NC \ or name O1A or name O1D or name O2A or name O2D or name OBD or name MG )) or (r \ esid 506 through 517 and (name NB or name ND or name C1A or name C1B or name C1C \ or name C1D or name C2A or name C2B or name C2C or name C2D or name C3A or name \ C3B or name C3C or name C3D or name C4A or name C4B or name C4C or name C4D or \ name CAA or name CAB or name CAC or name CAD or name CBA or name CBB or name CBC \ or name CBD or name CED or name CGA or name CGD or name CHA or name CHB or name \ CHC or name CHD or name CMA or name CMB or name CMC or name CMD or name NA or n \ ame NC or name O1A or name O1D or name O2A or name O2D or name OBD or name MG )) \ or resid 518 or (resid 519 and (name NB or name ND or name C1 or name C1A or na \ me C1B or name C1C or name C1D or name C2A or name C2B or name C2C or name C2D o \ r name C3A or name C3B or name C3C or name C3D or name C4A or name C4B or name C \ 4C or name C4D or name CAA or name CAB or name CAC or name CAD or name CBA or na \ me CBB or name CBC or name CBD or name CED or name CGA or name CGD or name CHA o \ r name CHB or name CHC or name CHD or name CMA or name CMB or name CMC or name C \ MD or name NA or name NC or name O1A or name O1D or name O2A or name O2D or name \ OBD or name MG )) or resid 521 through 524 or (resid 822 and (name C1 or name C \ 2 or name C23 or name C24 or name C3 or name C4 or name C44 or name C45 or name \ C46 or name C5 or name C6 or name C7 or name C8 or name O10 or name O2 or name O \ 3 or name O4 or name O47 or name O48 or name O49 or name O5 or name O6 or name O \ 7 or name O8 or name O9 or name S )))) selection = (chain '4' and (resid 1 through 339 or resid 501 through 502 or (resid 503 and ( \ name NB or name ND or name C1 or name C1A or name C1B or name C1C or name C1D or \ name C2 or name C2A or name C2B or name C2C or name C2D or name C3 or name C3A \ or name C3B or name C3C or name C3D or name C4 or name C4A or name C4B or name C \ 4C or name C4D or name C5 or name C6 or name C7 or name CAA or name CAB or name \ CAC or name CAD or name CBA or name CBB or name CBC or name CBD or name CED or n \ ame CGA or name CGD or name CHA or name CHB or name CHC or name CHD or name CMA \ or name CMB or name CMC or name CMD or name NA or name NC or name O1A or name O1 \ D or name O2A or name O2D or name OBD or name MG )) or resid 504 or (resid 505 a \ nd (name NB or name ND or name C1 or name C10 or name C11 or name C12 or name C1 \ 3 or name C14 or name C15 or name C16 or name C1A or name C1B or name C1C or nam \ e C1D or name C2 or name C2A or name C2B or name C2C or name C2D or name C3 or n \ ame C3A or name C3B or name C3C or name C3D or name C4 or name C4A or name C4B o \ r name C4C or name C4D or name C5 or name C6 or name C7 or name C8 or name C9 or \ name CAA or name CAB or name CAC or name CAD or name CBA or name CBB or name CB \ C or name CBD or name CED or name CGA or name CGD or name CHA or name CHB or nam \ e CHC or name CHD or name CMA or name CMB or name CMC or name CMD or name NA or \ name NC or name O1A or name O1D or name O2A or name O2D or name OBD or name MG ) \ ) or (resid 506 through 517 and (name NB or name ND or name C1A or name C1B or n \ ame C1C or name C1D or name C2A or name C2B or name C2C or name C2D or name C3A \ or name C3B or name C3C or name C3D or name C4A or name C4B or name C4C or name \ C4D or name CAA or name CAB or name CAC or name CAD or name CBA or name CBB or n \ ame CBC or name CBD or name CED or name CGA or name CGD or name CHA or name CHB \ or name CHC or name CHD or name CMA or name CMB or name CMC or name CMD or name \ NA or name NC or name O1A or name O1D or name O2A or name O2D or name OBD or nam \ e MG )) or resid 518 or (resid 519 and (name NB or name ND or name C1 or name C1 \ A or name C1B or name C1C or name C1D or name C2A or name C2B or name C2C or nam \ e C2D or name C3A or name C3B or name C3C or name C3D or name C4A or name C4B or \ name C4C or name C4D or name CAA or name CAB or name CAC or name CAD or name CB \ A or name CBB or name CBC or name CBD or name CED or name CGA or name CGD or nam \ e CHA or name CHB or name CHC or name CHD or name CMA or name CMB or name CMC or \ name CMD or name NA or name NC or name O1A or name O1D or name O2A or name O2D \ or name OBD or name MG )) or resid 521 through 822)) selection = (chain '5' and (resid 1 through 339 or (resid 501 and (name NB or name ND or nam \ e C1 or name C10 or name C11 or name C12 or name C13 or name C14 or name C15 or \ name C1A or name C1B or name C1C or name C1D or name C2 or name C2A or name C2B \ or name C2C or name C2D or name C3 or name C3A or name C3B or name C3C or name C \ 3D or name C4 or name C4A or name C4B or name C4C or name C4D or name C5 or name \ C6 or name C7 or name C8 or name C9 or name CAA or name CAB or name CAC or name \ CAD or name CBA or name CBB or name CBC or name CBD or name CED or name CGA or \ name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name CMB \ or name CMC or name CMD or name NA or name NC or name O1A or name O1D or name O \ 2A or name O2D or name OBD or name MG )) or resid 502 or (resid 503 and (name NB \ or name ND or name C1 or name C1A or name C1B or name C1C or name C1D or name C \ 2 or name C2A or name C2B or name C2C or name C2D or name C3 or name C3A or name \ C3B or name C3C or name C3D or name C4 or name C4A or name C4B or name C4C or n \ ame C4D or name C5 or name C6 or name C7 or name CAA or name CAB or name CAC or \ name CAD or name CBA or name CBB or name CBC or name CBD or name CED or name CGA \ or name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name \ CMB or name CMC or name CMD or name NA or name NC or name O1A or name O1D or na \ me O2A or name O2D or name OBD or name MG )) or resid 504 through 508 or (resid \ 509 through 517 and (name NB or name ND or name C1A or name C1B or name C1C or n \ ame C1D or name C2A or name C2B or name C2C or name C2D or name C3A or name C3B \ or name C3C or name C3D or name C4A or name C4B or name C4C or name C4D or name \ CAA or name CAB or name CAC or name CAD or name CBA or name CBB or name CBC or n \ ame CBD or name CED or name CGA or name CGD or name CHA or name CHB or name CHC \ or name CHD or name CMA or name CMB or name CMC or name CMD or name NA or name N \ C or name O1A or name O1D or name O2A or name O2D or name OBD or name MG )) or r \ esid 518 through 524 or (resid 822 and (name C1 or name C2 or name C23 or name C \ 24 or name C3 or name C4 or name C44 or name C45 or name C46 or name C5 or name \ C6 or name C7 or name C8 or name O10 or name O2 or name O3 or name O4 or name O4 \ 7 or name O48 or name O49 or name O5 or name O6 or name O7 or name O8 or name O9 \ or name S )))) selection = (chain '6' and (resid 1 through 339 or resid 501 through 504 or (resid 505 and ( \ name NB or name ND or name C1 or name C10 or name C11 or name C12 or name C13 or \ name C14 or name C15 or name C16 or name C1A or name C1B or name C1C or name C1 \ D or name C2 or name C2A or name C2B or name C2C or name C2D or name C3 or name \ C3A or name C3B or name C3C or name C3D or name C4 or name C4A or name C4B or na \ me C4C or name C4D or name C5 or name C6 or name C7 or name C8 or name C9 or nam \ e CAA or name CAB or name CAC or name CAD or name CBA or name CBB or name CBC or \ name CBD or name CED or name CGA or name CGD or name CHA or name CHB or name CH \ C or name CHD or name CMA or name CMB or name CMC or name CMD or name NA or name \ NC or name O1A or name O1D or name O2A or name O2D or name OBD or name MG )) or \ resid 506 through 822)) selection = (chain 'Y' and (resid 1 through 339 or (resid 501 and (name NB or name ND or nam \ e C1 or name C10 or name C11 or name C12 or name C13 or name C14 or name C15 or \ name C1A or name C1B or name C1C or name C1D or name C2 or name C2A or name C2B \ or name C2C or name C2D or name C3 or name C3A or name C3B or name C3C or name C \ 3D or name C4 or name C4A or name C4B or name C4C or name C4D or name C5 or name \ C6 or name C7 or name C8 or name C9 or name CAA or name CAB or name CAC or name \ CAD or name CBA or name CBB or name CBC or name CBD or name CED or name CGA or \ name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name CMB \ or name CMC or name CMD or name NA or name NC or name O1A or name O1D or name O \ 2A or name O2D or name OBD or name MG )) or (resid 502 and (name NB or name ND o \ r name C1 or name C1A or name C1B or name C1C or name C1D or name C2 or name C2A \ or name C2B or name C2C or name C2D or name C3 or name C3A or name C3B or name \ C3C or name C3D or name C4 or name C4A or name C4B or name C4C or name C4D or na \ me C5 or name CAA or name CAB or name CAC or name CAD or name CBA or name CBB or \ name CBC or name CBD or name CED or name CGA or name CGD or name CHA or name CH \ B or name CHC or name CHD or name CMA or name CMB or name CMC or name CMD or nam \ e NA or name NC or name O1A or name O1D or name O2A or name O2D or name OBD or n \ ame MG )) or (resid 503 and (name NB or name ND or name C1 or name C1A or name C \ 1B or name C1C or name C1D or name C2 or name C2A or name C2B or name C2C or nam \ e C2D or name C3 or name C3A or name C3B or name C3C or name C3D or name C4 or n \ ame C4A or name C4B or name C4C or name C4D or name C5 or name C6 or name C7 or \ name CAA or name CAB or name CAC or name CAD or name CBA or name CBB or name CBC \ or name CBD or name CED or name CGA or name CGD or name CHA or name CHB or name \ CHC or name CHD or name CMA or name CMB or name CMC or name CMD or name NA or n \ ame NC or name O1A or name O1D or name O2A or name O2D or name OBD or name MG )) \ or resid 504 or (resid 505 and (name NB or name ND or name C1 or name C10 or na \ me C11 or name C12 or name C13 or name C14 or name C15 or name C16 or name C1A o \ r name C1B or name C1C or name C1D or name C2 or name C2A or name C2B or name C2 \ C or name C2D or name C3 or name C3A or name C3B or name C3C or name C3D or name \ C4 or name C4A or name C4B or name C4C or name C4D or name C5 or name C6 or nam \ e C7 or name C8 or name C9 or name CAA or name CAB or name CAC or name CAD or na \ me CBA or name CBB or name CBC or name CBD or name CED or name CGA or name CGD o \ r name CHA or name CHB or name CHC or name CHD or name CMA or name CMB or name C \ MC or name CMD or name NA or name NC or name O1A or name O1D or name O2A or name \ O2D or name OBD or name MG )) or (resid 506 through 517 and (name NB or name ND \ or name C1A or name C1B or name C1C or name C1D or name C2A or name C2B or name \ C2C or name C2D or name C3A or name C3B or name C3C or name C3D or name C4A or \ name C4B or name C4C or name C4D or name CAA or name CAB or name CAC or name CAD \ or name CBA or name CBB or name CBC or name CBD or name CED or name CGA or name \ CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name CMB or \ name CMC or name CMD or name NA or name NC or name O1A or name O1D or name O2A o \ r name O2D or name OBD or name MG )) or (resid 518 and (name NB or name ND or na \ me C1 or name C10 or name C1A or name C1B or name C1C or name C1D or name C2 or \ name C2A or name C2B or name C2C or name C2D or name C3 or name C3A or name C3B \ or name C3C or name C3D or name C4 or name C4A or name C4B or name C4C or name C \ 4D or name C5 or name C6 or name C7 or name C8 or name C9 or name CAA or name CA \ B or name CAC or name CAD or name CBA or name CBB or name CBC or name CBD or nam \ e CED or name CGA or name CGD or name CHA or name CHB or name CHC or name CHD or \ name CMA or name CMB or name CMC or name CMD or name NA or name NC or name O1A \ or name O1D or name O2A or name O2D or name OBD or name MG )) or (resid 519 and \ (name NB or name ND or name C1 or name C1A or name C1B or name C1C or name C1D o \ r name C2A or name C2B or name C2C or name C2D or name C3A or name C3B or name C \ 3C or name C3D or name C4A or name C4B or name C4C or name C4D or name CAA or na \ me CAB or name CAC or name CAD or name CBA or name CBB or name CBC or name CBD o \ r name CED or name CGA or name CGD or name CHA or name CHB or name CHC or name C \ HD or name CMA or name CMB or name CMC or name CMD or name NA or name NC or name \ O1A or name O1D or name O2A or name O2D or name OBD or name MG )) or resid 521 \ through 524 or (resid 822 and (name C1 or name C2 or name C23 or name C24 or nam \ e C3 or name C4 or name C44 or name C45 or name C46 or name C5 or name C6 or nam \ e C7 or name C8 or name O10 or name O2 or name O3 or name O4 or name O47 or name \ O48 or name O49 or name O5 or name O6 or name O7 or name O8 or name O9 or name \ S )))) selection = (chain 'Z' and (resid 1 through 339 or (resid 501 and (name NB or name ND or nam \ e C1 or name C10 or name C11 or name C12 or name C13 or name C14 or name C15 or \ name C1A or name C1B or name C1C or name C1D or name C2 or name C2A or name C2B \ or name C2C or name C2D or name C3 or name C3A or name C3B or name C3C or name C \ 3D or name C4 or name C4A or name C4B or name C4C or name C4D or name C5 or name \ C6 or name C7 or name C8 or name C9 or name CAA or name CAB or name CAC or name \ CAD or name CBA or name CBB or name CBC or name CBD or name CED or name CGA or \ name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name CMB \ or name CMC or name CMD or name NA or name NC or name O1A or name O1D or name O \ 2A or name O2D or name OBD or name MG )) or (resid 502 and (name NB or name ND o \ r name C1 or name C1A or name C1B or name C1C or name C1D or name C2 or name C2A \ or name C2B or name C2C or name C2D or name C3 or name C3A or name C3B or name \ C3C or name C3D or name C4 or name C4A or name C4B or name C4C or name C4D or na \ me C5 or name CAA or name CAB or name CAC or name CAD or name CBA or name CBB or \ name CBC or name CBD or name CED or name CGA or name CGD or name CHA or name CH \ B or name CHC or name CHD or name CMA or name CMB or name CMC or name CMD or nam \ e NA or name NC or name O1A or name O1D or name O2A or name O2D or name OBD or n \ ame MG )) or (resid 503 and (name NB or name ND or name C1 or name C1A or name C \ 1B or name C1C or name C1D or name C2 or name C2A or name C2B or name C2C or nam \ e C2D or name C3 or name C3A or name C3B or name C3C or name C3D or name C4 or n \ ame C4A or name C4B or name C4C or name C4D or name C5 or name C6 or name C7 or \ name CAA or name CAB or name CAC or name CAD or name CBA or name CBB or name CBC \ or name CBD or name CED or name CGA or name CGD or name CHA or name CHB or name \ CHC or name CHD or name CMA or name CMB or name CMC or name CMD or name NA or n \ ame NC or name O1A or name O1D or name O2A or name O2D or name OBD or name MG )) \ or (resid 504 and (name NB or name ND or name C1A or name C1B or name C1C or na \ me C1D or name C2A or name C2B or name C2C or name C2D or name C3A or name C3B o \ r name C3C or name C3D or name C4A or name C4B or name C4C or name C4D or name C \ AA or name CAB or name CAC or name CAD or name CBA or name CBB or name CBC or na \ me CBD or name CED or name CGA or name CGD or name CHA or name CHB or name CHC o \ r name CHD or name CMA or name CMB or name CMC or name CMD or name NA or name NC \ or name O1A or name O1D or name O2A or name O2D or name OBD or name MG )) or (r \ esid 505 and (name NB or name ND or name C1 or name C10 or name C11 or name C12 \ or name C13 or name C14 or name C15 or name C16 or name C1A or name C1B or name \ C1C or name C1D or name C2 or name C2A or name C2B or name C2C or name C2D or na \ me C3 or name C3A or name C3B or name C3C or name C3D or name C4 or name C4A or \ name C4B or name C4C or name C4D or name C5 or name C6 or name C7 or name C8 or \ name C9 or name CAA or name CAB or name CAC or name CAD or name CBA or name CBB \ or name CBC or name CBD or name CED or name CGA or name CGD or name CHA or name \ CHB or name CHC or name CHD or name CMA or name CMB or name CMC or name CMD or n \ ame NA or name NC or name O1A or name O1D or name O2A or name O2D or name OBD or \ name MG )) or (resid 506 through 517 and (name NB or name ND or name C1A or nam \ e C1B or name C1C or name C1D or name C2A or name C2B or name C2C or name C2D or \ name C3A or name C3B or name C3C or name C3D or name C4A or name C4B or name C4 \ C or name C4D or name CAA or name CAB or name CAC or name CAD or name CBA or nam \ e CBB or name CBC or name CBD or name CED or name CGA or name CGD or name CHA or \ name CHB or name CHC or name CHD or name CMA or name CMB or name CMC or name CM \ D or name NA or name NC or name O1A or name O1D or name O2A or name O2D or name \ OBD or name MG )) or (resid 518 and (name NB or name ND or name C1 or name C10 o \ r name C1A or name C1B or name C1C or name C1D or name C2 or name C2A or name C2 \ B or name C2C or name C2D or name C3 or name C3A or name C3B or name C3C or name \ C3D or name C4 or name C4A or name C4B or name C4C or name C4D or name C5 or na \ me C6 or name C7 or name C8 or name C9 or name CAA or name CAB or name CAC or na \ me CAD or name CBA or name CBB or name CBC or name CBD or name CED or name CGA o \ r name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name C \ MB or name CMC or name CMD or name NA or name NC or name O1A or name O1D or name \ O2A or name O2D or name OBD or name MG )) or (resid 519 and (name NB or name ND \ or name C1 or name C1A or name C1B or name C1C or name C1D or name C2A or name \ C2B or name C2C or name C2D or name C3A or name C3B or name C3C or name C3D or n \ ame C4A or name C4B or name C4C or name C4D or name CAA or name CAB or name CAC \ or name CAD or name CBA or name CBB or name CBC or name CBD or name CED or name \ CGA or name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or n \ ame CMB or name CMC or name CMD or name NA or name NC or name O1A or name O1D or \ name O2A or name O2D or name OBD or name MG )) or resid 521 through 524 or (res \ id 822 and (name C1 or name C2 or name C23 or name C24 or name C3 or name C4 or \ name C44 or name C45 or name C46 or name C5 or name C6 or name C7 or name C8 or \ name O10 or name O2 or name O3 or name O4 or name O47 or name O48 or name O49 or \ name O5 or name O6 or name O7 or name O8 or name O9 or name S )))) selection = (chain 'a' and (resid 1 through 339 or (resid 501 and (name NB or name ND or nam \ e C1 or name C10 or name C11 or name C12 or name C13 or name C14 or name C15 or \ name C1A or name C1B or name C1C or name C1D or name C2 or name C2A or name C2B \ or name C2C or name C2D or name C3 or name C3A or name C3B or name C3C or name C \ 3D or name C4 or name C4A or name C4B or name C4C or name C4D or name C5 or name \ C6 or name C7 or name C8 or name C9 or name CAA or name CAB or name CAC or name \ CAD or name CBA or name CBB or name CBC or name CBD or name CED or name CGA or \ name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name CMB \ or name CMC or name CMD or name NA or name NC or name O1A or name O1D or name O \ 2A or name O2D or name OBD or name MG )) or resid 502 or (resid 503 and (name NB \ or name ND or name C1 or name C1A or name C1B or name C1C or name C1D or name C \ 2 or name C2A or name C2B or name C2C or name C2D or name C3 or name C3A or name \ C3B or name C3C or name C3D or name C4 or name C4A or name C4B or name C4C or n \ ame C4D or name C5 or name C6 or name C7 or name CAA or name CAB or name CAC or \ name CAD or name CBA or name CBB or name CBC or name CBD or name CED or name CGA \ or name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name \ CMB or name CMC or name CMD or name NA or name NC or name O1A or name O1D or na \ me O2A or name O2D or name OBD or name MG )) or resid 504 or (resid 505 and (nam \ e NB or name ND or name C1 or name C10 or name C11 or name C12 or name C13 or na \ me C14 or name C15 or name C16 or name C1A or name C1B or name C1C or name C1D o \ r name C2 or name C2A or name C2B or name C2C or name C2D or name C3 or name C3A \ or name C3B or name C3C or name C3D or name C4 or name C4A or name C4B or name \ C4C or name C4D or name C5 or name C6 or name C7 or name C8 or name C9 or name C \ AA or name CAB or name CAC or name CAD or name CBA or name CBB or name CBC or na \ me CBD or name CED or name CGA or name CGD or name CHA or name CHB or name CHC o \ r name CHD or name CMA or name CMB or name CMC or name CMD or name NA or name NC \ or name O1A or name O1D or name O2A or name O2D or name OBD or name MG )) or (r \ esid 506 through 517 and (name NB or name ND or name C1A or name C1B or name C1C \ or name C1D or name C2A or name C2B or name C2C or name C2D or name C3A or name \ C3B or name C3C or name C3D or name C4A or name C4B or name C4C or name C4D or \ name CAA or name CAB or name CAC or name CAD or name CBA or name CBB or name CBC \ or name CBD or name CED or name CGA or name CGD or name CHA or name CHB or name \ CHC or name CHD or name CMA or name CMB or name CMC or name CMD or name NA or n \ ame NC or name O1A or name O1D or name O2A or name O2D or name OBD or name MG )) \ or resid 518 or (resid 519 and (name NB or name ND or name C1 or name C1A or na \ me C1B or name C1C or name C1D or name C2A or name C2B or name C2C or name C2D o \ r name C3A or name C3B or name C3C or name C3D or name C4A or name C4B or name C \ 4C or name C4D or name CAA or name CAB or name CAC or name CAD or name CBA or na \ me CBB or name CBC or name CBD or name CED or name CGA or name CGD or name CHA o \ r name CHB or name CHC or name CHD or name CMA or name CMB or name CMC or name C \ MD or name NA or name NC or name O1A or name O1D or name O2A or name O2D or name \ OBD or name MG )) or resid 521 through 524 or (resid 822 and (name C1 or name C \ 2 or name C23 or name C24 or name C3 or name C4 or name C44 or name C45 or name \ C46 or name C5 or name C6 or name C7 or name C8 or name O10 or name O2 or name O \ 3 or name O4 or name O47 or name O48 or name O49 or name O5 or name O6 or name O \ 7 or name O8 or name O9 or name S )))) selection = (chain 'b' and (resid 1 through 339 or resid 501 through 502 or (resid 503 and ( \ name NB or name ND or name C1 or name C1A or name C1B or name C1C or name C1D or \ name C2 or name C2A or name C2B or name C2C or name C2D or name C3 or name C3A \ or name C3B or name C3C or name C3D or name C4 or name C4A or name C4B or name C \ 4C or name C4D or name C5 or name C6 or name C7 or name CAA or name CAB or name \ CAC or name CAD or name CBA or name CBB or name CBC or name CBD or name CED or n \ ame CGA or name CGD or name CHA or name CHB or name CHC or name CHD or name CMA \ or name CMB or name CMC or name CMD or name NA or name NC or name O1A or name O1 \ D or name O2A or name O2D or name OBD or name MG )) or resid 504 or (resid 505 a \ nd (name NB or name ND or name C1 or name C10 or name C11 or name C12 or name C1 \ 3 or name C14 or name C15 or name C16 or name C1A or name C1B or name C1C or nam \ e C1D or name C2 or name C2A or name C2B or name C2C or name C2D or name C3 or n \ ame C3A or name C3B or name C3C or name C3D or name C4 or name C4A or name C4B o \ r name C4C or name C4D or name C5 or name C6 or name C7 or name C8 or name C9 or \ name CAA or name CAB or name CAC or name CAD or name CBA or name CBB or name CB \ C or name CBD or name CED or name CGA or name CGD or name CHA or name CHB or nam \ e CHC or name CHD or name CMA or name CMB or name CMC or name CMD or name NA or \ name NC or name O1A or name O1D or name O2A or name O2D or name OBD or name MG ) \ ) or (resid 506 through 517 and (name NB or name ND or name C1A or name C1B or n \ ame C1C or name C1D or name C2A or name C2B or name C2C or name C2D or name C3A \ or name C3B or name C3C or name C3D or name C4A or name C4B or name C4C or name \ C4D or name CAA or name CAB or name CAC or name CAD or name CBA or name CBB or n \ ame CBC or name CBD or name CED or name CGA or name CGD or name CHA or name CHB \ or name CHC or name CHD or name CMA or name CMB or name CMC or name CMD or name \ NA or name NC or name O1A or name O1D or name O2A or name O2D or name OBD or nam \ e MG )) or resid 518 or (resid 519 and (name NB or name ND or name C1 or name C1 \ A or name C1B or name C1C or name C1D or name C2A or name C2B or name C2C or nam \ e C2D or name C3A or name C3B or name C3C or name C3D or name C4A or name C4B or \ name C4C or name C4D or name CAA or name CAB or name CAC or name CAD or name CB \ A or name CBB or name CBC or name CBD or name CED or name CGA or name CGD or nam \ e CHA or name CHB or name CHC or name CHD or name CMA or name CMB or name CMC or \ name CMD or name NA or name NC or name O1A or name O1D or name O2A or name O2D \ or name OBD or name MG )) or resid 521 through 822)) selection = (chain 'c' and (resid 1 through 339 or (resid 501 and (name NB or name ND or nam \ e C1 or name C10 or name C11 or name C12 or name C13 or name C14 or name C15 or \ name C1A or name C1B or name C1C or name C1D or name C2 or name C2A or name C2B \ or name C2C or name C2D or name C3 or name C3A or name C3B or name C3C or name C \ 3D or name C4 or name C4A or name C4B or name C4C or name C4D or name C5 or name \ C6 or name C7 or name C8 or name C9 or name CAA or name CAB or name CAC or name \ CAD or name CBA or name CBB or name CBC or name CBD or name CED or name CGA or \ name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name CMB \ or name CMC or name CMD or name NA or name NC or name O1A or name O1D or name O \ 2A or name O2D or name OBD or name MG )) or resid 502 or (resid 503 and (name NB \ or name ND or name C1 or name C1A or name C1B or name C1C or name C1D or name C \ 2 or name C2A or name C2B or name C2C or name C2D or name C3 or name C3A or name \ C3B or name C3C or name C3D or name C4 or name C4A or name C4B or name C4C or n \ ame C4D or name C5 or name C6 or name C7 or name CAA or name CAB or name CAC or \ name CAD or name CBA or name CBB or name CBC or name CBD or name CED or name CGA \ or name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name \ CMB or name CMC or name CMD or name NA or name NC or name O1A or name O1D or na \ me O2A or name O2D or name OBD or name MG )) or resid 504 through 508 or (resid \ 509 through 517 and (name NB or name ND or name C1A or name C1B or name C1C or n \ ame C1D or name C2A or name C2B or name C2C or name C2D or name C3A or name C3B \ or name C3C or name C3D or name C4A or name C4B or name C4C or name C4D or name \ CAA or name CAB or name CAC or name CAD or name CBA or name CBB or name CBC or n \ ame CBD or name CED or name CGA or name CGD or name CHA or name CHB or name CHC \ or name CHD or name CMA or name CMB or name CMC or name CMD or name NA or name N \ C or name O1A or name O1D or name O2A or name O2D or name OBD or name MG )) or r \ esid 518 through 524 or (resid 822 and (name C1 or name C2 or name C23 or name C \ 24 or name C3 or name C4 or name C44 or name C45 or name C46 or name C5 or name \ C6 or name C7 or name C8 or name O10 or name O2 or name O3 or name O4 or name O4 \ 7 or name O48 or name O49 or name O5 or name O6 or name O7 or name O8 or name O9 \ or name S )))) selection = (chain 'd' and (resid 1 through 339 or resid 501 through 504 or (resid 505 and ( \ name NB or name ND or name C1 or name C10 or name C11 or name C12 or name C13 or \ name C14 or name C15 or name C16 or name C1A or name C1B or name C1C or name C1 \ D or name C2 or name C2A or name C2B or name C2C or name C2D or name C3 or name \ C3A or name C3B or name C3C or name C3D or name C4 or name C4A or name C4B or na \ me C4C or name C4D or name C5 or name C6 or name C7 or name C8 or name C9 or nam \ e CAA or name CAB or name CAC or name CAD or name CBA or name CBB or name CBC or \ name CBD or name CED or name CGA or name CGD or name CHA or name CHB or name CH \ C or name CHD or name CMA or name CMB or name CMC or name CMD or name NA or name \ NC or name O1A or name O1D or name O2A or name O2D or name OBD or name MG )) or \ resid 506 through 822)) selection = (chain 'q' and (resid 1 through 339 or (resid 501 and (name NB or name ND or nam \ e C1 or name C10 or name C11 or name C12 or name C13 or name C14 or name C15 or \ name C1A or name C1B or name C1C or name C1D or name C2 or name C2A or name C2B \ or name C2C or name C2D or name C3 or name C3A or name C3B or name C3C or name C \ 3D or name C4 or name C4A or name C4B or name C4C or name C4D or name C5 or name \ C6 or name C7 or name C8 or name C9 or name CAA or name CAB or name CAC or name \ CAD or name CBA or name CBB or name CBC or name CBD or name CED or name CGA or \ name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name CMB \ or name CMC or name CMD or name NA or name NC or name O1A or name O1D or name O \ 2A or name O2D or name OBD or name MG )) or (resid 502 and (name NB or name ND o \ r name C1 or name C1A or name C1B or name C1C or name C1D or name C2 or name C2A \ or name C2B or name C2C or name C2D or name C3 or name C3A or name C3B or name \ C3C or name C3D or name C4 or name C4A or name C4B or name C4C or name C4D or na \ me C5 or name CAA or name CAB or name CAC or name CAD or name CBA or name CBB or \ name CBC or name CBD or name CED or name CGA or name CGD or name CHA or name CH \ B or name CHC or name CHD or name CMA or name CMB or name CMC or name CMD or nam \ e NA or name NC or name O1A or name O1D or name O2A or name O2D or name OBD or n \ ame MG )) or (resid 503 and (name NB or name ND or name C1 or name C1A or name C \ 1B or name C1C or name C1D or name C2 or name C2A or name C2B or name C2C or nam \ e C2D or name C3 or name C3A or name C3B or name C3C or name C3D or name C4 or n \ ame C4A or name C4B or name C4C or name C4D or name C5 or name C6 or name C7 or \ name CAA or name CAB or name CAC or name CAD or name CBA or name CBB or name CBC \ or name CBD or name CED or name CGA or name CGD or name CHA or name CHB or name \ CHC or name CHD or name CMA or name CMB or name CMC or name CMD or name NA or n \ ame NC or name O1A or name O1D or name O2A or name O2D or name OBD or name MG )) \ or resid 504 or (resid 505 and (name NB or name ND or name C1 or name C10 or na \ me C11 or name C12 or name C13 or name C14 or name C15 or name C16 or name C1A o \ r name C1B or name C1C or name C1D or name C2 or name C2A or name C2B or name C2 \ C or name C2D or name C3 or name C3A or name C3B or name C3C or name C3D or name \ C4 or name C4A or name C4B or name C4C or name C4D or name C5 or name C6 or nam \ e C7 or name C8 or name C9 or name CAA or name CAB or name CAC or name CAD or na \ me CBA or name CBB or name CBC or name CBD or name CED or name CGA or name CGD o \ r name CHA or name CHB or name CHC or name CHD or name CMA or name CMB or name C \ MC or name CMD or name NA or name NC or name O1A or name O1D or name O2A or name \ O2D or name OBD or name MG )) or (resid 506 through 517 and (name NB or name ND \ or name C1A or name C1B or name C1C or name C1D or name C2A or name C2B or name \ C2C or name C2D or name C3A or name C3B or name C3C or name C3D or name C4A or \ name C4B or name C4C or name C4D or name CAA or name CAB or name CAC or name CAD \ or name CBA or name CBB or name CBC or name CBD or name CED or name CGA or name \ CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name CMB or \ name CMC or name CMD or name NA or name NC or name O1A or name O1D or name O2A o \ r name O2D or name OBD or name MG )) or (resid 518 and (name NB or name ND or na \ me C1 or name C10 or name C1A or name C1B or name C1C or name C1D or name C2 or \ name C2A or name C2B or name C2C or name C2D or name C3 or name C3A or name C3B \ or name C3C or name C3D or name C4 or name C4A or name C4B or name C4C or name C \ 4D or name C5 or name C6 or name C7 or name C8 or name C9 or name CAA or name CA \ B or name CAC or name CAD or name CBA or name CBB or name CBC or name CBD or nam \ e CED or name CGA or name CGD or name CHA or name CHB or name CHC or name CHD or \ name CMA or name CMB or name CMC or name CMD or name NA or name NC or name O1A \ or name O1D or name O2A or name O2D or name OBD or name MG )) or (resid 519 and \ (name NB or name ND or name C1 or name C1A or name C1B or name C1C or name C1D o \ r name C2A or name C2B or name C2C or name C2D or name C3A or name C3B or name C \ 3C or name C3D or name C4A or name C4B or name C4C or name C4D or name CAA or na \ me CAB or name CAC or name CAD or name CBA or name CBB or name CBC or name CBD o \ r name CED or name CGA or name CGD or name CHA or name CHB or name CHC or name C \ HD or name CMA or name CMB or name CMC or name CMD or name NA or name NC or name \ O1A or name O1D or name O2A or name O2D or name OBD or name MG )) or resid 521 \ through 524 or (resid 822 and (name C1 or name C2 or name C23 or name C24 or nam \ e C3 or name C4 or name C44 or name C45 or name C46 or name C5 or name C6 or nam \ e C7 or name C8 or name O10 or name O2 or name O3 or name O4 or name O47 or name \ O48 or name O49 or name O5 or name O6 or name O7 or name O8 or name O9 or name \ S )))) selection = (chain 'r' and (resid 1 through 339 or (resid 501 and (name NB or name ND or nam \ e C1 or name C10 or name C11 or name C12 or name C13 or name C14 or name C15 or \ name C1A or name C1B or name C1C or name C1D or name C2 or name C2A or name C2B \ or name C2C or name C2D or name C3 or name C3A or name C3B or name C3C or name C \ 3D or name C4 or name C4A or name C4B or name C4C or name C4D or name C5 or name \ C6 or name C7 or name C8 or name C9 or name CAA or name CAB or name CAC or name \ CAD or name CBA or name CBB or name CBC or name CBD or name CED or name CGA or \ name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name CMB \ or name CMC or name CMD or name NA or name NC or name O1A or name O1D or name O \ 2A or name O2D or name OBD or name MG )) or (resid 502 and (name NB or name ND o \ r name C1 or name C1A or name C1B or name C1C or name C1D or name C2 or name C2A \ or name C2B or name C2C or name C2D or name C3 or name C3A or name C3B or name \ C3C or name C3D or name C4 or name C4A or name C4B or name C4C or name C4D or na \ me C5 or name CAA or name CAB or name CAC or name CAD or name CBA or name CBB or \ name CBC or name CBD or name CED or name CGA or name CGD or name CHA or name CH \ B or name CHC or name CHD or name CMA or name CMB or name CMC or name CMD or nam \ e NA or name NC or name O1A or name O1D or name O2A or name O2D or name OBD or n \ ame MG )) or (resid 503 and (name NB or name ND or name C1 or name C1A or name C \ 1B or name C1C or name C1D or name C2 or name C2A or name C2B or name C2C or nam \ e C2D or name C3 or name C3A or name C3B or name C3C or name C3D or name C4 or n \ ame C4A or name C4B or name C4C or name C4D or name C5 or name C6 or name C7 or \ name CAA or name CAB or name CAC or name CAD or name CBA or name CBB or name CBC \ or name CBD or name CED or name CGA or name CGD or name CHA or name CHB or name \ CHC or name CHD or name CMA or name CMB or name CMC or name CMD or name NA or n \ ame NC or name O1A or name O1D or name O2A or name O2D or name OBD or name MG )) \ or (resid 504 and (name NB or name ND or name C1A or name C1B or name C1C or na \ me C1D or name C2A or name C2B or name C2C or name C2D or name C3A or name C3B o \ r name C3C or name C3D or name C4A or name C4B or name C4C or name C4D or name C \ AA or name CAB or name CAC or name CAD or name CBA or name CBB or name CBC or na \ me CBD or name CED or name CGA or name CGD or name CHA or name CHB or name CHC o \ r name CHD or name CMA or name CMB or name CMC or name CMD or name NA or name NC \ or name O1A or name O1D or name O2A or name O2D or name OBD or name MG )) or (r \ esid 505 and (name NB or name ND or name C1 or name C10 or name C11 or name C12 \ or name C13 or name C14 or name C15 or name C16 or name C1A or name C1B or name \ C1C or name C1D or name C2 or name C2A or name C2B or name C2C or name C2D or na \ me C3 or name C3A or name C3B or name C3C or name C3D or name C4 or name C4A or \ name C4B or name C4C or name C4D or name C5 or name C6 or name C7 or name C8 or \ name C9 or name CAA or name CAB or name CAC or name CAD or name CBA or name CBB \ or name CBC or name CBD or name CED or name CGA or name CGD or name CHA or name \ CHB or name CHC or name CHD or name CMA or name CMB or name CMC or name CMD or n \ ame NA or name NC or name O1A or name O1D or name O2A or name O2D or name OBD or \ name MG )) or (resid 506 through 517 and (name NB or name ND or name C1A or nam \ e C1B or name C1C or name C1D or name C2A or name C2B or name C2C or name C2D or \ name C3A or name C3B or name C3C or name C3D or name C4A or name C4B or name C4 \ C or name C4D or name CAA or name CAB or name CAC or name CAD or name CBA or nam \ e CBB or name CBC or name CBD or name CED or name CGA or name CGD or name CHA or \ name CHB or name CHC or name CHD or name CMA or name CMB or name CMC or name CM \ D or name NA or name NC or name O1A or name O1D or name O2A or name O2D or name \ OBD or name MG )) or (resid 518 and (name NB or name ND or name C1 or name C10 o \ r name C1A or name C1B or name C1C or name C1D or name C2 or name C2A or name C2 \ B or name C2C or name C2D or name C3 or name C3A or name C3B or name C3C or name \ C3D or name C4 or name C4A or name C4B or name C4C or name C4D or name C5 or na \ me C6 or name C7 or name C8 or name C9 or name CAA or name CAB or name CAC or na \ me CAD or name CBA or name CBB or name CBC or name CBD or name CED or name CGA o \ r name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name C \ MB or name CMC or name CMD or name NA or name NC or name O1A or name O1D or name \ O2A or name O2D or name OBD or name MG )) or (resid 519 and (name NB or name ND \ or name C1 or name C1A or name C1B or name C1C or name C1D or name C2A or name \ C2B or name C2C or name C2D or name C3A or name C3B or name C3C or name C3D or n \ ame C4A or name C4B or name C4C or name C4D or name CAA or name CAB or name CAC \ or name CAD or name CBA or name CBB or name CBC or name CBD or name CED or name \ CGA or name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or n \ ame CMB or name CMC or name CMD or name NA or name NC or name O1A or name O1D or \ name O2A or name O2D or name OBD or name MG )) or resid 521 through 524 or (res \ id 822 and (name C1 or name C2 or name C23 or name C24 or name C3 or name C4 or \ name C44 or name C45 or name C46 or name C5 or name C6 or name C7 or name C8 or \ name O10 or name O2 or name O3 or name O4 or name O47 or name O48 or name O49 or \ name O5 or name O6 or name O7 or name O8 or name O9 or name S )))) selection = (chain 's' and (resid 1 through 339 or (resid 501 and (name NB or name ND or nam \ e C1 or name C10 or name C11 or name C12 or name C13 or name C14 or name C15 or \ name C1A or name C1B or name C1C or name C1D or name C2 or name C2A or name C2B \ or name C2C or name C2D or name C3 or name C3A or name C3B or name C3C or name C \ 3D or name C4 or name C4A or name C4B or name C4C or name C4D or name C5 or name \ C6 or name C7 or name C8 or name C9 or name CAA or name CAB or name CAC or name \ CAD or name CBA or name CBB or name CBC or name CBD or name CED or name CGA or \ name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name CMB \ or name CMC or name CMD or name NA or name NC or name O1A or name O1D or name O \ 2A or name O2D or name OBD or name MG )) or resid 502 or (resid 503 and (name NB \ or name ND or name C1 or name C1A or name C1B or name C1C or name C1D or name C \ 2 or name C2A or name C2B or name C2C or name C2D or name C3 or name C3A or name \ C3B or name C3C or name C3D or name C4 or name C4A or name C4B or name C4C or n \ ame C4D or name C5 or name C6 or name C7 or name CAA or name CAB or name CAC or \ name CAD or name CBA or name CBB or name CBC or name CBD or name CED or name CGA \ or name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name \ CMB or name CMC or name CMD or name NA or name NC or name O1A or name O1D or na \ me O2A or name O2D or name OBD or name MG )) or resid 504 or (resid 505 and (nam \ e NB or name ND or name C1 or name C10 or name C11 or name C12 or name C13 or na \ me C14 or name C15 or name C16 or name C1A or name C1B or name C1C or name C1D o \ r name C2 or name C2A or name C2B or name C2C or name C2D or name C3 or name C3A \ or name C3B or name C3C or name C3D or name C4 or name C4A or name C4B or name \ C4C or name C4D or name C5 or name C6 or name C7 or name C8 or name C9 or name C \ AA or name CAB or name CAC or name CAD or name CBA or name CBB or name CBC or na \ me CBD or name CED or name CGA or name CGD or name CHA or name CHB or name CHC o \ r name CHD or name CMA or name CMB or name CMC or name CMD or name NA or name NC \ or name O1A or name O1D or name O2A or name O2D or name OBD or name MG )) or (r \ esid 506 through 517 and (name NB or name ND or name C1A or name C1B or name C1C \ or name C1D or name C2A or name C2B or name C2C or name C2D or name C3A or name \ C3B or name C3C or name C3D or name C4A or name C4B or name C4C or name C4D or \ name CAA or name CAB or name CAC or name CAD or name CBA or name CBB or name CBC \ or name CBD or name CED or name CGA or name CGD or name CHA or name CHB or name \ CHC or name CHD or name CMA or name CMB or name CMC or name CMD or name NA or n \ ame NC or name O1A or name O1D or name O2A or name O2D or name OBD or name MG )) \ or resid 518 or (resid 519 and (name NB or name ND or name C1 or name C1A or na \ me C1B or name C1C or name C1D or name C2A or name C2B or name C2C or name C2D o \ r name C3A or name C3B or name C3C or name C3D or name C4A or name C4B or name C \ 4C or name C4D or name CAA or name CAB or name CAC or name CAD or name CBA or na \ me CBB or name CBC or name CBD or name CED or name CGA or name CGD or name CHA o \ r name CHB or name CHC or name CHD or name CMA or name CMB or name CMC or name C \ MD or name NA or name NC or name O1A or name O1D or name O2A or name O2D or name \ OBD or name MG )) or resid 521 through 524 or (resid 822 and (name C1 or name C \ 2 or name C23 or name C24 or name C3 or name C4 or name C44 or name C45 or name \ C46 or name C5 or name C6 or name C7 or name C8 or name O10 or name O2 or name O \ 3 or name O4 or name O47 or name O48 or name O49 or name O5 or name O6 or name O \ 7 or name O8 or name O9 or name S )))) selection = (chain 't' and (resid 1 through 339 or resid 501 through 502 or (resid 503 and ( \ name NB or name ND or name C1 or name C1A or name C1B or name C1C or name C1D or \ name C2 or name C2A or name C2B or name C2C or name C2D or name C3 or name C3A \ or name C3B or name C3C or name C3D or name C4 or name C4A or name C4B or name C \ 4C or name C4D or name C5 or name C6 or name C7 or name CAA or name CAB or name \ CAC or name CAD or name CBA or name CBB or name CBC or name CBD or name CED or n \ ame CGA or name CGD or name CHA or name CHB or name CHC or name CHD or name CMA \ or name CMB or name CMC or name CMD or name NA or name NC or name O1A or name O1 \ D or name O2A or name O2D or name OBD or name MG )) or resid 504 or (resid 505 a \ nd (name NB or name ND or name C1 or name C10 or name C11 or name C12 or name C1 \ 3 or name C14 or name C15 or name C16 or name C1A or name C1B or name C1C or nam \ e C1D or name C2 or name C2A or name C2B or name C2C or name C2D or name C3 or n \ ame C3A or name C3B or name C3C or name C3D or name C4 or name C4A or name C4B o \ r name C4C or name C4D or name C5 or name C6 or name C7 or name C8 or name C9 or \ name CAA or name CAB or name CAC or name CAD or name CBA or name CBB or name CB \ C or name CBD or name CED or name CGA or name CGD or name CHA or name CHB or nam \ e CHC or name CHD or name CMA or name CMB or name CMC or name CMD or name NA or \ name NC or name O1A or name O1D or name O2A or name O2D or name OBD or name MG ) \ ) or (resid 506 through 517 and (name NB or name ND or name C1A or name C1B or n \ ame C1C or name C1D or name C2A or name C2B or name C2C or name C2D or name C3A \ or name C3B or name C3C or name C3D or name C4A or name C4B or name C4C or name \ C4D or name CAA or name CAB or name CAC or name CAD or name CBA or name CBB or n \ ame CBC or name CBD or name CED or name CGA or name CGD or name CHA or name CHB \ or name CHC or name CHD or name CMA or name CMB or name CMC or name CMD or name \ NA or name NC or name O1A or name O1D or name O2A or name O2D or name OBD or nam \ e MG )) or resid 518 or (resid 519 and (name NB or name ND or name C1 or name C1 \ A or name C1B or name C1C or name C1D or name C2A or name C2B or name C2C or nam \ e C2D or name C3A or name C3B or name C3C or name C3D or name C4A or name C4B or \ name C4C or name C4D or name CAA or name CAB or name CAC or name CAD or name CB \ A or name CBB or name CBC or name CBD or name CED or name CGA or name CGD or nam \ e CHA or name CHB or name CHC or name CHD or name CMA or name CMB or name CMC or \ name CMD or name NA or name NC or name O1A or name O1D or name O2A or name O2D \ or name OBD or name MG )) or resid 521 through 822)) selection = (chain 'u' and (resid 1 through 339 or (resid 501 and (name NB or name ND or nam \ e C1 or name C10 or name C11 or name C12 or name C13 or name C14 or name C15 or \ name C1A or name C1B or name C1C or name C1D or name C2 or name C2A or name C2B \ or name C2C or name C2D or name C3 or name C3A or name C3B or name C3C or name C \ 3D or name C4 or name C4A or name C4B or name C4C or name C4D or name C5 or name \ C6 or name C7 or name C8 or name C9 or name CAA or name CAB or name CAC or name \ CAD or name CBA or name CBB or name CBC or name CBD or name CED or name CGA or \ name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name CMB \ or name CMC or name CMD or name NA or name NC or name O1A or name O1D or name O \ 2A or name O2D or name OBD or name MG )) or resid 502 or (resid 503 and (name NB \ or name ND or name C1 or name C1A or name C1B or name C1C or name C1D or name C \ 2 or name C2A or name C2B or name C2C or name C2D or name C3 or name C3A or name \ C3B or name C3C or name C3D or name C4 or name C4A or name C4B or name C4C or n \ ame C4D or name C5 or name C6 or name C7 or name CAA or name CAB or name CAC or \ name CAD or name CBA or name CBB or name CBC or name CBD or name CED or name CGA \ or name CGD or name CHA or name CHB or name CHC or name CHD or name CMA or name \ CMB or name CMC or name CMD or name NA or name NC or name O1A or name O1D or na \ me O2A or name O2D or name OBD or name MG )) or resid 504 through 508 or (resid \ 509 through 517 and (name NB or name ND or name C1A or name C1B or name C1C or n \ ame C1D or name C2A or name C2B or name C2C or name C2D or name C3A or name C3B \ or name C3C or name C3D or name C4A or name C4B or name C4C or name C4D or name \ CAA or name CAB or name CAC or name CAD or name CBA or name CBB or name CBC or n \ ame CBD or name CED or name CGA or name CGD or name CHA or name CHB or name CHC \ or name CHD or name CMA or name CMB or name CMC or name CMD or name NA or name N \ C or name O1A or name O1D or name O2A or name O2D or name OBD or name MG )) or r \ esid 518 through 524 or (resid 822 and (name C1 or name C2 or name C23 or name C \ 24 or name C3 or name C4 or name C44 or name C45 or name C46 or name C5 or name \ C6 or name C7 or name C8 or name O10 or name O2 or name O3 or name O4 or name O4 \ 7 or name O48 or name O49 or name O5 or name O6 or name O7 or name O8 or name O9 \ or name S )))) selection = (chain 'v' and (resid 1 through 339 or resid 501 through 504 or (resid 505 and ( \ name NB or name ND or name C1 or name C10 or name C11 or name C12 or name C13 or \ name C14 or name C15 or name C16 or name C1A or name C1B or name C1C or name C1 \ D or name C2 or name C2A or name C2B or name C2C or name C2D or name C3 or name \ C3A or name C3B or name C3C or name C3D or name C4 or name C4A or name C4B or na \ me C4C or name C4D or name C5 or name C6 or name C7 or name C8 or name C9 or nam \ e CAA or name CAB or name CAC or name CAD or name CBA or name CBB or name CBC or \ name CBD or name CED or name CGA or name CGD or name CHA or name CHB or name CH \ C or name CHD or name CMA or name CMB or name CMC or name CMD or name NA or name \ NC or name O1A or name O1D or name O2A or name O2D or name OBD or name MG )) or \ resid 506 through 822)) } ncs_group { reference = chain 'A' selection = chain 'G' selection = chain 'e' } ncs_group { reference = chain 'B' selection = chain 'H' selection = chain 'f' } ncs_group { reference = chain 'C' selection = chain 'N' selection = chain 'g' } ncs_group { reference = chain 'D' selection = chain 'O' selection = chain 'h' } ncs_group { reference = chain 'E' selection = chain 'Q' selection = chain 'i' } ncs_group { reference = chain 'F' selection = chain 'R' selection = chain 'j' } ncs_group { reference = chain 'I' selection = chain 'S' selection = chain 'k' } ncs_group { reference = chain 'J' selection = chain 'T' selection = chain 'l' } ncs_group { reference = chain 'K' selection = chain 'U' selection = chain 'm' } ncs_group { reference = chain 'L' selection = chain 'V' selection = chain 'n' } ncs_group { reference = chain 'M' selection = chain 'W' selection = chain 'o' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 4.960 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: 0.130 Extract box with map and model: 26.830 Check model and map are aligned: 1.520 Set scattering table: 0.940 Process input model: 324.370 Find NCS groups from input model: 8.780 Set up NCS constraints: 2.440 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:11.900 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 381.900 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7255 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 : 0.009 0.200 151014 Z= 0.505 Angle : 1.253 14.750 214395 Z= 0.504 Chirality : 0.060 1.314 18408 Planarity : 0.009 0.219 27915 Dihedral : 20.729 127.280 46689 Min Nonbonded Distance : 2.255 Molprobity Statistics. All-atom Clashscore : 8.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.86 % Favored : 97.14 % Rotamer: Outliers : 0.03 % Allowed : 4.62 % Favored : 95.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.04 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.57 (0.06), residues: 12786 helix: -1.38 (0.05), residues: 7347 sheet: -2.95 (0.18), residues: 618 loop : -1.81 (0.08), residues: 4821 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP H 22 HIS 0.010 0.002 HIS U 68 PHE 0.049 0.003 PHE H 257 TYR 0.026 0.002 TYR e 383 ARG 0.009 0.001 ARG j 159 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25572 Ramachandran restraints generated. 12786 Oldfield, 0 Emsley, 12786 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25572 Ramachandran restraints generated. 12786 Oldfield, 0 Emsley, 12786 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2136 residues out of total 10017 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 2133 time to evaluate : 8.436 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 288 THR cc_start: 0.7480 (p) cc_final: 0.7228 (m) REVERT: B 368 MET cc_start: 0.7452 (mmm) cc_final: 0.7193 (mmm) REVERT: K 75 ILE cc_start: 0.6287 (mt) cc_final: 0.6081 (mt) REVERT: 5 134 ASP cc_start: 0.2685 (m-30) cc_final: 0.2287 (t0) REVERT: 5 207 HIS cc_start: 0.3845 (m90) cc_final: 0.3581 (m-70) REVERT: G 288 THR cc_start: 0.7580 (p) cc_final: 0.7299 (m) REVERT: G 382 MET cc_start: 0.8904 (mtp) cc_final: 0.8608 (mtm) REVERT: N 28 MET cc_start: 0.8496 (mmm) cc_final: 0.8233 (mmp) REVERT: O 110 GLU cc_start: 0.6849 (mm-30) cc_final: 0.6457 (mm-30) REVERT: Y 163 TRP cc_start: 0.5350 (m-10) cc_final: 0.5146 (m100) REVERT: Y 313 PHE cc_start: 0.6006 (m-80) cc_final: 0.5801 (m-80) REVERT: Z 3 THR cc_start: 0.6818 (p) cc_final: 0.6567 (p) REVERT: Z 85 ASP cc_start: 0.6527 (t0) cc_final: 0.6102 (t0) REVERT: Z 173 THR cc_start: 0.6089 (p) cc_final: 0.5862 (p) REVERT: a 190 TYR cc_start: 0.4732 (m-10) cc_final: 0.4286 (m-80) REVERT: c 134 ASP cc_start: 0.3843 (m-30) cc_final: 0.3624 (m-30) REVERT: c 168 ASP cc_start: 0.2717 (t0) cc_final: 0.2378 (t70) REVERT: c 207 HIS cc_start: 0.3332 (m90) cc_final: 0.3120 (m-70) REVERT: e 288 THR cc_start: 0.7539 (p) cc_final: 0.7278 (m) REVERT: m 75 ILE cc_start: 0.6136 (mt) cc_final: 0.5904 (mt) REVERT: v 135 PRO cc_start: 0.6009 (Cg_endo) cc_final: 0.5735 (Cg_exo) outliers start: 3 outliers final: 11 residues processed: 2136 average time/residue: 1.7403 time to fit residues: 5662.0869 Evaluate side-chains 1043 residues out of total 10017 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 1032 time to evaluate : 8.712 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 443 VAL Chi-restraints excluded: chain 2 residue 190 TYR Chi-restraints excluded: chain 5 residue 259 PHE Chi-restraints excluded: chain 5 residue 294 PHE Chi-restraints excluded: chain G residue 726 GLN Chi-restraints excluded: chain H residue 443 VAL Chi-restraints excluded: chain Z residue 134 ASP Chi-restraints excluded: chain Z residue 190 TYR Chi-restraints excluded: chain f residue 443 VAL Chi-restraints excluded: chain t residue 235 ILE Chi-restraints excluded: chain u residue 294 PHE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 1063 optimal weight: 1.9990 chunk 955 optimal weight: 1.9990 chunk 529 optimal weight: 1.9990 chunk 326 optimal weight: 0.0040 chunk 644 optimal weight: 20.0000 chunk 510 optimal weight: 8.9990 chunk 987 optimal weight: 0.8980 chunk 382 optimal weight: 30.0000 chunk 600 optimal weight: 7.9990 chunk 735 optimal weight: 5.9990 chunk 1144 optimal weight: 0.9990 overall best weight: 1.1798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 192 ASN A 216 GLN A 239 ASN A 612 ASN A 644 ASN B 34 HIS B 122 HIS B 218 HIS B 452 GLN B 603 GLN D 71 GLN D 109 ASN E 60 ASN K 80 ASN L 3 GLN L 117 GLN 2 34 GLN 2 183 ASN 3 22 ASN 3 133 ASN 4 62 GLN 4 263 ASN 5 2 GLN ** 5 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 137 GLN G 192 ASN G 216 GLN G 239 ASN G 263 GLN G 612 ASN G 644 ASN H 34 HIS H 122 HIS H 218 HIS H 452 GLN H 603 GLN O 71 GLN O 109 ASN V 3 GLN V 22 ASN V 117 GLN ** Y 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 2 GLN Z 183 ASN b 62 GLN ** b 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 316 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 2 GLN d 137 GLN d 297 HIS e 192 ASN e 216 GLN e 239 ASN e 263 GLN e 612 ASN e 644 ASN f 34 HIS f 122 HIS f 218 HIS f 452 GLN f 603 GLN f 610 ASN h 71 GLN h 109 ASN m 80 ASN m 83 ASN n 3 GLN n 22 ASN n 117 GLN q 62 GLN q 172 GLN q 193 HIS r 2 GLN r 62 GLN r 172 GLN r 183 ASN s 22 ASN t 62 GLN Total number of N/Q/H flips: 74 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7356 moved from start: 0.2078 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 151014 Z= 0.177 Angle : 0.614 12.634 214395 Z= 0.272 Chirality : 0.043 0.911 18408 Planarity : 0.005 0.059 27915 Dihedral : 20.211 113.878 26081 Min Nonbonded Distance : 2.043 Molprobity Statistics. All-atom Clashscore : 15.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.35 % Favored : 97.65 % Rotamer: Outliers : 3.13 % Allowed : 13.77 % Favored : 83.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.04 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.65 (0.07), residues: 12786 helix: 0.33 (0.06), residues: 7494 sheet: -2.73 (0.19), residues: 564 loop : -1.27 (0.08), residues: 4728 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP Y 229 HIS 0.020 0.002 HIS d 145 PHE 0.041 0.002 PHE t 148 TYR 0.022 0.001 TYR v 267 ARG 0.008 0.000 ARG E 40 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25572 Ramachandran restraints generated. 12786 Oldfield, 0 Emsley, 12786 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25572 Ramachandran restraints generated. 12786 Oldfield, 0 Emsley, 12786 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1539 residues out of total 10017 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 314 poor density : 1225 time to evaluate : 8.744 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 288 THR cc_start: 0.7456 (p) cc_final: 0.7187 (m) REVERT: A 734 GLN cc_start: 0.8441 (OUTLIER) cc_final: 0.7477 (tt0) REVERT: F 87 LEU cc_start: 0.7893 (tp) cc_final: 0.7678 (mt) REVERT: 1 1 MET cc_start: 0.5354 (mmp) cc_final: 0.5147 (mmm) REVERT: 1 231 LYS cc_start: 0.6594 (mmmt) cc_final: 0.6237 (mtmp) REVERT: 3 209 TYR cc_start: 0.4321 (OUTLIER) cc_final: 0.3185 (m-10) REVERT: 3 231 LYS cc_start: 0.7500 (mmtp) cc_final: 0.6833 (mtpt) REVERT: 3 303 LEU cc_start: 0.7510 (OUTLIER) cc_final: 0.7059 (mm) REVERT: 4 2 GLN cc_start: 0.4996 (tp-100) cc_final: 0.4262 (tp40) REVERT: 4 66 LEU cc_start: 0.1586 (mp) cc_final: 0.1193 (tp) REVERT: 5 96 HIS cc_start: -0.1122 (m170) cc_final: -0.1394 (m170) REVERT: 5 207 HIS cc_start: 0.4679 (m90) cc_final: 0.4260 (m-70) REVERT: 6 73 LEU cc_start: 0.5893 (mm) cc_final: 0.5334 (mt) REVERT: 6 127 ARG cc_start: 0.5069 (mtp180) cc_final: 0.4763 (ptm160) REVERT: G 288 THR cc_start: 0.7580 (p) cc_final: 0.7306 (m) REVERT: G 625 MET cc_start: 0.8950 (mmp) cc_final: 0.8718 (mmt) REVERT: H 462 PHE cc_start: 0.7288 (t80) cc_final: 0.7075 (t80) REVERT: H 689 ASN cc_start: 0.7923 (OUTLIER) cc_final: 0.7701 (m110) REVERT: Q 15 GLU cc_start: 0.7575 (OUTLIER) cc_final: 0.7190 (pm20) REVERT: S 1 MET cc_start: 0.7071 (ptp) cc_final: 0.6481 (ptp) REVERT: Y 163 TRP cc_start: 0.5450 (m-10) cc_final: 0.5240 (m100) REVERT: Y 313 PHE cc_start: 0.6181 (m-80) cc_final: 0.5925 (m-80) REVERT: Z 190 TYR cc_start: 0.6301 (OUTLIER) cc_final: 0.3953 (t80) REVERT: Z 249 ILE cc_start: 0.7538 (OUTLIER) cc_final: 0.7248 (tt) REVERT: a 134 ASP cc_start: 0.5458 (OUTLIER) cc_final: 0.4572 (t70) REVERT: a 231 LYS cc_start: 0.7213 (OUTLIER) cc_final: 0.6473 (mtpt) REVERT: a 303 LEU cc_start: 0.7508 (OUTLIER) cc_final: 0.6866 (mm) REVERT: b 90 PHE cc_start: 0.3577 (m-80) cc_final: 0.1955 (t80) REVERT: c 2 GLN cc_start: 0.2303 (OUTLIER) cc_final: 0.1326 (tp-100) REVERT: c 137 GLN cc_start: 0.5165 (OUTLIER) cc_final: 0.4942 (pt0) REVERT: c 168 ASP cc_start: 0.2797 (t0) cc_final: 0.2567 (t70) REVERT: d 134 ASP cc_start: 0.4997 (t0) cc_final: 0.4543 (t0) REVERT: e 288 THR cc_start: 0.7450 (p) cc_final: 0.7211 (m) REVERT: e 625 MET cc_start: 0.8796 (mmm) cc_final: 0.8591 (mmt) REVERT: r 324 ARG cc_start: 0.6000 (mtp-110) cc_final: 0.5761 (mmm160) REVERT: s 303 LEU cc_start: 0.7546 (OUTLIER) cc_final: 0.6955 (mm) REVERT: t 190 TYR cc_start: 0.2482 (OUTLIER) cc_final: 0.1611 (m-80) REVERT: v 73 LEU cc_start: 0.5956 (mm) cc_final: 0.5702 (tp) outliers start: 314 outliers final: 108 residues processed: 1427 average time/residue: 1.7432 time to fit residues: 3799.2951 Evaluate side-chains 1068 residues out of total 10017 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 122 poor density : 946 time to evaluate : 8.560 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 154 ASN Chi-restraints excluded: chain A residue 357 THR Chi-restraints excluded: chain A residue 383 TYR Chi-restraints excluded: chain A residue 734 GLN Chi-restraints excluded: chain B residue 131 THR Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 239 THR Chi-restraints excluded: chain B residue 443 VAL Chi-restraints excluded: chain B residue 471 LEU Chi-restraints excluded: chain B residue 540 ASP Chi-restraints excluded: chain B residue 689 ASN Chi-restraints excluded: chain B residue 695 ASP Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain D residue 113 SER Chi-restraints excluded: chain E residue 56 VAL Chi-restraints excluded: chain F residue 29 THR Chi-restraints excluded: chain F residue 54 GLU Chi-restraints excluded: chain F residue 64 ASP Chi-restraints excluded: chain F residue 128 SER Chi-restraints excluded: chain J residue 9 SER Chi-restraints excluded: chain K residue 24 LEU Chi-restraints excluded: chain K residue 63 THR Chi-restraints excluded: chain K residue 80 ASN Chi-restraints excluded: chain L residue 23 SER Chi-restraints excluded: chain 2 residue 58 SER Chi-restraints excluded: chain 2 residue 75 LEU Chi-restraints excluded: chain 2 residue 190 TYR Chi-restraints excluded: chain 3 residue 209 TYR Chi-restraints excluded: chain 3 residue 259 PHE Chi-restraints excluded: chain 3 residue 303 LEU Chi-restraints excluded: chain 3 residue 319 LEU Chi-restraints excluded: chain 4 residue 27 PHE Chi-restraints excluded: chain 4 residue 89 LEU Chi-restraints excluded: chain 5 residue 245 SER Chi-restraints excluded: chain 5 residue 259 PHE Chi-restraints excluded: chain 5 residue 282 VAL Chi-restraints excluded: chain G residue 62 THR Chi-restraints excluded: chain G residue 154 ASN Chi-restraints excluded: chain G residue 168 MET Chi-restraints excluded: chain G residue 357 THR Chi-restraints excluded: chain G residue 517 VAL Chi-restraints excluded: chain H residue 79 GLN Chi-restraints excluded: chain H residue 239 THR Chi-restraints excluded: chain H residue 443 VAL Chi-restraints excluded: chain H residue 689 ASN Chi-restraints excluded: chain H residue 695 ASP Chi-restraints excluded: chain O residue 10 VAL Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 113 SER Chi-restraints excluded: chain Q residue 15 GLU Chi-restraints excluded: chain Q residue 56 VAL Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 64 ASP Chi-restraints excluded: chain R residue 155 THR Chi-restraints excluded: chain T residue 9 SER Chi-restraints excluded: chain T residue 37 LEU Chi-restraints excluded: chain U residue 63 THR Chi-restraints excluded: chain Y residue 75 LEU Chi-restraints excluded: chain Z residue 54 THR Chi-restraints excluded: chain Z residue 75 LEU Chi-restraints excluded: chain Z residue 190 TYR Chi-restraints excluded: chain Z residue 249 ILE Chi-restraints excluded: chain a residue 134 ASP Chi-restraints excluded: chain a residue 231 LYS Chi-restraints excluded: chain a residue 259 PHE Chi-restraints excluded: chain a residue 303 LEU Chi-restraints excluded: chain b residue 27 PHE Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 338 SER Chi-restraints excluded: chain c residue 2 GLN Chi-restraints excluded: chain c residue 117 ASP Chi-restraints excluded: chain c residue 137 GLN Chi-restraints excluded: chain c residue 147 LEU Chi-restraints excluded: chain c residue 282 VAL Chi-restraints excluded: chain c residue 329 ASP Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 102 VAL Chi-restraints excluded: chain d residue 145 HIS Chi-restraints excluded: chain d residue 329 ASP Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 154 ASN Chi-restraints excluded: chain e residue 357 THR Chi-restraints excluded: chain f residue 79 GLN Chi-restraints excluded: chain f residue 131 THR Chi-restraints excluded: chain f residue 139 SER Chi-restraints excluded: chain f residue 239 THR Chi-restraints excluded: chain f residue 443 VAL Chi-restraints excluded: chain f residue 498 LEU Chi-restraints excluded: chain f residue 617 MET Chi-restraints excluded: chain f residue 695 ASP Chi-restraints excluded: chain h residue 10 VAL Chi-restraints excluded: chain h residue 21 SER Chi-restraints excluded: chain h residue 113 SER Chi-restraints excluded: chain i residue 56 VAL Chi-restraints excluded: chain j residue 29 THR Chi-restraints excluded: chain j residue 64 ASP Chi-restraints excluded: chain j residue 155 THR Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain m residue 10 GLN Chi-restraints excluded: chain m residue 63 THR Chi-restraints excluded: chain m residue 80 ASN Chi-restraints excluded: chain n residue 5 VAL Chi-restraints excluded: chain o residue 11 LEU Chi-restraints excluded: chain q residue 183 ASN Chi-restraints excluded: chain r residue 249 ILE Chi-restraints excluded: chain s residue 57 GLN Chi-restraints excluded: chain s residue 102 VAL Chi-restraints excluded: chain s residue 127 ARG Chi-restraints excluded: chain s residue 200 LEU Chi-restraints excluded: chain s residue 259 PHE Chi-restraints excluded: chain s residue 303 LEU Chi-restraints excluded: chain t residue 27 PHE Chi-restraints excluded: chain t residue 89 LEU Chi-restraints excluded: chain t residue 190 TYR Chi-restraints excluded: chain t residue 283 THR Chi-restraints excluded: chain t residue 338 SER Chi-restraints excluded: chain u residue 2 GLN Chi-restraints excluded: chain u residue 90 PHE Chi-restraints excluded: chain u residue 122 SER Chi-restraints excluded: chain u residue 147 LEU Chi-restraints excluded: chain u residue 282 VAL Chi-restraints excluded: chain v residue 84 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 635 optimal weight: 1.9990 chunk 355 optimal weight: 0.4980 chunk 952 optimal weight: 5.9990 chunk 779 optimal weight: 20.0000 chunk 315 optimal weight: 6.9990 chunk 1146 optimal weight: 4.9990 chunk 1238 optimal weight: 9.9990 chunk 1020 optimal weight: 9.9990 chunk 1136 optimal weight: 20.0000 chunk 390 optimal weight: 20.0000 chunk 919 optimal weight: 3.9990 overall best weight: 3.4988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 19 ASN A 54 ASN A 726 GLN B 610 ASN L 117 GLN 1 193 HIS ** 4 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 263 ASN ** 4 316 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 19 ASN G 54 ASN G 734 GLN H 327 ASN H 598 ASN H 610 ASN H 636 ASN Q 60 ASN V 22 ASN Y 172 GLN Y 193 HIS Z 263 ASN ** a 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 2 GLN ** b 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 191 GLN ** c 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 137 GLN e 54 ASN e 192 ASN e 326 ASN e 644 ASN n 22 ASN n 117 GLN r 34 GLN r 57 GLN s 22 ASN ** t 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 191 GLN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7558 moved from start: 0.3306 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.076 151014 Z= 0.333 Angle : 0.723 12.508 214395 Z= 0.317 Chirality : 0.049 1.310 18408 Planarity : 0.006 0.060 27915 Dihedral : 19.936 115.549 26070 Min Nonbonded Distance : 1.959 Molprobity Statistics. All-atom Clashscore : 17.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.34 % Favored : 96.66 % Rotamer: Outliers : 4.21 % Allowed : 15.34 % Favored : 80.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.04 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.26 (0.07), residues: 12786 helix: 0.64 (0.06), residues: 7461 sheet: -2.47 (0.19), residues: 606 loop : -1.07 (0.09), residues: 4719 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP 6 41 HIS 0.031 0.003 HIS u 307 PHE 0.041 0.002 PHE b 148 TYR 0.023 0.002 TYR A 383 ARG 0.008 0.001 ARG E 40 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25572 Ramachandran restraints generated. 12786 Oldfield, 0 Emsley, 12786 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25572 Ramachandran restraints generated. 12786 Oldfield, 0 Emsley, 12786 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1512 residues out of total 10017 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 422 poor density : 1090 time to evaluate : 8.849 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 96 ARG cc_start: 0.7738 (OUTLIER) cc_final: 0.7375 (ttm170) REVERT: A 289 PHE cc_start: 0.8037 (t80) cc_final: 0.7594 (t80) REVERT: A 595 CYS cc_start: 0.8840 (OUTLIER) cc_final: 0.8456 (m) REVERT: E 34 LYS cc_start: 0.7989 (OUTLIER) cc_final: 0.7523 (mtpm) REVERT: L 39 ARG cc_start: 0.7993 (OUTLIER) cc_final: 0.7629 (mmt90) REVERT: 1 190 TYR cc_start: 0.4998 (OUTLIER) cc_final: 0.4298 (t80) REVERT: 1 231 LYS cc_start: 0.6448 (mmmt) cc_final: 0.6085 (mtmp) REVERT: 1 267 TYR cc_start: 0.7226 (m-80) cc_final: 0.6852 (m-80) REVERT: 2 163 TRP cc_start: 0.5492 (m-10) cc_final: 0.5292 (m100) REVERT: 2 182 LEU cc_start: 0.6372 (OUTLIER) cc_final: 0.6041 (tp) REVERT: 2 279 LYS cc_start: 0.7543 (OUTLIER) cc_final: 0.7260 (mttt) REVERT: 3 220 TRP cc_start: 0.6139 (t-100) cc_final: 0.5763 (t-100) REVERT: 3 231 LYS cc_start: 0.7424 (OUTLIER) cc_final: 0.6969 (mtpt) REVERT: 3 303 LEU cc_start: 0.7756 (OUTLIER) cc_final: 0.7234 (mm) REVERT: 3 334 GLU cc_start: 0.6457 (OUTLIER) cc_final: 0.5892 (mp0) REVERT: 5 166 LEU cc_start: 0.2868 (OUTLIER) cc_final: 0.2616 (mm) REVERT: 5 207 HIS cc_start: 0.4551 (OUTLIER) cc_final: 0.4123 (m-70) REVERT: 5 213 MET cc_start: 0.5489 (OUTLIER) cc_final: 0.4995 (mmt) REVERT: 5 228 GLN cc_start: 0.5108 (tm-30) cc_final: 0.4241 (mm-40) REVERT: G 288 THR cc_start: 0.7747 (p) cc_final: 0.7438 (m) REVERT: G 382 MET cc_start: 0.8912 (mtm) cc_final: 0.8609 (mtm) REVERT: G 471 ASP cc_start: 0.8207 (OUTLIER) cc_final: 0.7956 (m-30) REVERT: G 595 CYS cc_start: 0.8860 (OUTLIER) cc_final: 0.8528 (m) REVERT: G 734 GLN cc_start: 0.8716 (OUTLIER) cc_final: 0.8506 (tt0) REVERT: Y 163 TRP cc_start: 0.5573 (m-10) cc_final: 0.5362 (m100) REVERT: Y 331 ARG cc_start: 0.6842 (mpp80) cc_final: 0.6604 (mpp80) REVERT: Z 14 TRP cc_start: 0.7156 (p90) cc_final: 0.6905 (p-90) REVERT: Z 182 LEU cc_start: 0.6090 (OUTLIER) cc_final: 0.5800 (tp) REVERT: Z 190 TYR cc_start: 0.6474 (OUTLIER) cc_final: 0.4032 (t80) REVERT: Z 249 ILE cc_start: 0.7541 (OUTLIER) cc_final: 0.7308 (tt) REVERT: Z 331 ARG cc_start: 0.6919 (mmm-85) cc_final: 0.6255 (mmm160) REVERT: a 303 LEU cc_start: 0.7607 (OUTLIER) cc_final: 0.7055 (mm) REVERT: a 334 GLU cc_start: 0.6576 (OUTLIER) cc_final: 0.5473 (mp0) REVERT: b 2 GLN cc_start: 0.4578 (tp-100) cc_final: 0.4307 (tp-100) REVERT: b 90 PHE cc_start: 0.3389 (m-80) cc_final: 0.1742 (t80) REVERT: b 148 PHE cc_start: 0.3401 (m-80) cc_final: 0.2153 (t80) REVERT: c 137 GLN cc_start: 0.5150 (OUTLIER) cc_final: 0.4933 (pt0) REVERT: c 207 HIS cc_start: 0.4573 (OUTLIER) cc_final: 0.4066 (m-70) REVERT: d 73 LEU cc_start: 0.6180 (OUTLIER) cc_final: 0.5476 (mt) REVERT: d 168 ASP cc_start: 0.1865 (t0) cc_final: 0.1653 (t0) REVERT: e 96 ARG cc_start: 0.7679 (OUTLIER) cc_final: 0.7270 (ttm170) REVERT: e 471 ASP cc_start: 0.8121 (OUTLIER) cc_final: 0.7688 (m-30) REVERT: e 595 CYS cc_start: 0.8889 (OUTLIER) cc_final: 0.8378 (m) REVERT: i 34 LYS cc_start: 0.7801 (OUTLIER) cc_final: 0.7269 (mtpm) REVERT: m 55 PHE cc_start: 0.7323 (OUTLIER) cc_final: 0.6893 (m-10) REVERT: q 201 GLU cc_start: 0.6102 (OUTLIER) cc_final: 0.5790 (mm-30) REVERT: q 228 GLN cc_start: 0.5613 (OUTLIER) cc_final: 0.5245 (pm20) REVERT: q 267 TYR cc_start: 0.6741 (m-80) cc_final: 0.6458 (m-80) REVERT: r 182 LEU cc_start: 0.5998 (OUTLIER) cc_final: 0.5584 (tp) REVERT: s 209 TYR cc_start: 0.4184 (OUTLIER) cc_final: 0.3719 (m-80) REVERT: s 303 LEU cc_start: 0.7869 (OUTLIER) cc_final: 0.7382 (mm) REVERT: s 334 GLU cc_start: 0.6833 (OUTLIER) cc_final: 0.6608 (mp0) REVERT: t 316 GLN cc_start: 0.6520 (mm-40) cc_final: 0.6271 (mp10) REVERT: u 166 LEU cc_start: 0.3530 (OUTLIER) cc_final: 0.3126 (mm) REVERT: v 303 LEU cc_start: 0.5907 (OUTLIER) cc_final: 0.5632 (tt) outliers start: 422 outliers final: 156 residues processed: 1375 average time/residue: 1.7673 time to fit residues: 3695.0344 Evaluate side-chains 1067 residues out of total 10017 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 193 poor density : 874 time to evaluate : 8.314 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 59 ASP Chi-restraints excluded: chain A residue 88 SER Chi-restraints excluded: chain A residue 96 ARG Chi-restraints excluded: chain A residue 154 ASN Chi-restraints excluded: chain A residue 261 ILE Chi-restraints excluded: chain A residue 357 THR Chi-restraints excluded: chain A residue 358 THR Chi-restraints excluded: chain A residue 471 ASP Chi-restraints excluded: chain A residue 517 VAL Chi-restraints excluded: chain A residue 595 CYS Chi-restraints excluded: chain B residue 131 THR Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 239 THR Chi-restraints excluded: chain B residue 297 ILE Chi-restraints excluded: chain B residue 441 ASP Chi-restraints excluded: chain B residue 443 VAL Chi-restraints excluded: chain B residue 540 ASP Chi-restraints excluded: chain B residue 689 ASN Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain D residue 113 SER Chi-restraints excluded: chain E residue 34 LYS Chi-restraints excluded: chain E residue 56 VAL Chi-restraints excluded: chain F residue 29 THR Chi-restraints excluded: chain F residue 54 GLU Chi-restraints excluded: chain F residue 64 ASP Chi-restraints excluded: chain F residue 128 SER Chi-restraints excluded: chain J residue 9 SER Chi-restraints excluded: chain K residue 24 LEU Chi-restraints excluded: chain K residue 63 THR Chi-restraints excluded: chain L residue 39 ARG Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain M residue 4 THR Chi-restraints excluded: chain 1 residue 95 VAL Chi-restraints excluded: chain 1 residue 190 TYR Chi-restraints excluded: chain 2 residue 54 THR Chi-restraints excluded: chain 2 residue 58 SER Chi-restraints excluded: chain 2 residue 59 MET Chi-restraints excluded: chain 2 residue 75 LEU Chi-restraints excluded: chain 2 residue 182 LEU Chi-restraints excluded: chain 2 residue 190 TYR Chi-restraints excluded: chain 2 residue 279 LYS Chi-restraints excluded: chain 3 residue 65 ILE Chi-restraints excluded: chain 3 residue 174 VAL Chi-restraints excluded: chain 3 residue 231 LYS Chi-restraints excluded: chain 3 residue 259 PHE Chi-restraints excluded: chain 3 residue 303 LEU Chi-restraints excluded: chain 3 residue 319 LEU Chi-restraints excluded: chain 3 residue 334 GLU Chi-restraints excluded: chain 4 residue 59 MET Chi-restraints excluded: chain 4 residue 89 LEU Chi-restraints excluded: chain 4 residue 151 VAL Chi-restraints excluded: chain 4 residue 269 VAL Chi-restraints excluded: chain 5 residue 90 PHE Chi-restraints excluded: chain 5 residue 117 ASP Chi-restraints excluded: chain 5 residue 166 LEU Chi-restraints excluded: chain 5 residue 207 HIS Chi-restraints excluded: chain 5 residue 210 VAL Chi-restraints excluded: chain 5 residue 213 MET Chi-restraints excluded: chain 5 residue 245 SER Chi-restraints excluded: chain 5 residue 246 LEU Chi-restraints excluded: chain 5 residue 289 THR Chi-restraints excluded: chain 6 residue 151 VAL Chi-restraints excluded: chain 6 residue 282 VAL Chi-restraints excluded: chain G residue 62 THR Chi-restraints excluded: chain G residue 88 SER Chi-restraints excluded: chain G residue 154 ASN Chi-restraints excluded: chain G residue 357 THR Chi-restraints excluded: chain G residue 471 ASP Chi-restraints excluded: chain G residue 517 VAL Chi-restraints excluded: chain G residue 595 CYS Chi-restraints excluded: chain G residue 734 GLN Chi-restraints excluded: chain H residue 131 THR Chi-restraints excluded: chain H residue 148 LEU Chi-restraints excluded: chain H residue 207 VAL Chi-restraints excluded: chain H residue 239 THR Chi-restraints excluded: chain H residue 352 MET Chi-restraints excluded: chain H residue 441 ASP Chi-restraints excluded: chain H residue 443 VAL Chi-restraints excluded: chain H residue 486 THR Chi-restraints excluded: chain H residue 498 LEU Chi-restraints excluded: chain H residue 689 ASN Chi-restraints excluded: chain H residue 695 ASP Chi-restraints excluded: chain O residue 10 VAL Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 113 SER Chi-restraints excluded: chain Q residue 56 VAL Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 54 GLU Chi-restraints excluded: chain R residue 64 ASP Chi-restraints excluded: chain R residue 128 SER Chi-restraints excluded: chain R residue 155 THR Chi-restraints excluded: chain T residue 9 SER Chi-restraints excluded: chain T residue 37 LEU Chi-restraints excluded: chain U residue 24 LEU Chi-restraints excluded: chain U residue 63 THR Chi-restraints excluded: chain Y residue 95 VAL Chi-restraints excluded: chain Y residue 190 TYR Chi-restraints excluded: chain Z residue 54 THR Chi-restraints excluded: chain Z residue 57 GLN Chi-restraints excluded: chain Z residue 75 LEU Chi-restraints excluded: chain Z residue 182 LEU Chi-restraints excluded: chain Z residue 190 TYR Chi-restraints excluded: chain Z residue 249 ILE Chi-restraints excluded: chain Z residue 291 GLN Chi-restraints excluded: chain Z residue 314 CYS Chi-restraints excluded: chain a residue 108 LEU Chi-restraints excluded: chain a residue 174 VAL Chi-restraints excluded: chain a residue 259 PHE Chi-restraints excluded: chain a residue 303 LEU Chi-restraints excluded: chain a residue 334 GLU Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 338 SER Chi-restraints excluded: chain c residue 28 ILE Chi-restraints excluded: chain c residue 90 PHE Chi-restraints excluded: chain c residue 137 GLN Chi-restraints excluded: chain c residue 147 LEU Chi-restraints excluded: chain c residue 207 HIS Chi-restraints excluded: chain c residue 282 VAL Chi-restraints excluded: chain c residue 289 THR Chi-restraints excluded: chain c residue 329 ASP Chi-restraints excluded: chain d residue 73 LEU Chi-restraints excluded: chain d residue 187 ILE Chi-restraints excluded: chain d residue 282 VAL Chi-restraints excluded: chain d residue 283 THR Chi-restraints excluded: chain d residue 329 ASP Chi-restraints excluded: chain e residue 59 ASP Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 96 ARG Chi-restraints excluded: chain e residue 154 ASN Chi-restraints excluded: chain e residue 357 THR Chi-restraints excluded: chain e residue 358 THR Chi-restraints excluded: chain e residue 471 ASP Chi-restraints excluded: chain e residue 517 VAL Chi-restraints excluded: chain e residue 595 CYS Chi-restraints excluded: chain f residue 131 THR Chi-restraints excluded: chain f residue 139 SER Chi-restraints excluded: chain f residue 207 VAL Chi-restraints excluded: chain f residue 239 THR Chi-restraints excluded: chain f residue 258 LEU Chi-restraints excluded: chain f residue 443 VAL Chi-restraints excluded: chain f residue 498 LEU Chi-restraints excluded: chain f residue 689 ASN Chi-restraints excluded: chain f residue 695 ASP Chi-restraints excluded: chain g residue 73 THR Chi-restraints excluded: chain h residue 10 VAL Chi-restraints excluded: chain h residue 21 SER Chi-restraints excluded: chain h residue 113 SER Chi-restraints excluded: chain i residue 34 LYS Chi-restraints excluded: chain i residue 56 VAL Chi-restraints excluded: chain j residue 29 THR Chi-restraints excluded: chain j residue 54 GLU Chi-restraints excluded: chain j residue 64 ASP Chi-restraints excluded: chain j residue 128 SER Chi-restraints excluded: chain j residue 155 THR Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain m residue 55 PHE Chi-restraints excluded: chain m residue 63 THR Chi-restraints excluded: chain n residue 5 VAL Chi-restraints excluded: chain o residue 11 LEU Chi-restraints excluded: chain q residue 201 GLU Chi-restraints excluded: chain q residue 228 GLN Chi-restraints excluded: chain q residue 230 THR Chi-restraints excluded: chain r residue 58 SER Chi-restraints excluded: chain r residue 182 LEU Chi-restraints excluded: chain s residue 102 VAL Chi-restraints excluded: chain s residue 174 VAL Chi-restraints excluded: chain s residue 209 TYR Chi-restraints excluded: chain s residue 259 PHE Chi-restraints excluded: chain s residue 303 LEU Chi-restraints excluded: chain s residue 319 LEU Chi-restraints excluded: chain s residue 334 GLU Chi-restraints excluded: chain t residue 89 LEU Chi-restraints excluded: chain t residue 151 VAL Chi-restraints excluded: chain t residue 190 TYR Chi-restraints excluded: chain t residue 283 THR Chi-restraints excluded: chain t residue 338 SER Chi-restraints excluded: chain u residue 2 GLN Chi-restraints excluded: chain u residue 90 PHE Chi-restraints excluded: chain u residue 122 SER Chi-restraints excluded: chain u residue 147 LEU Chi-restraints excluded: chain u residue 166 LEU Chi-restraints excluded: chain u residue 207 HIS Chi-restraints excluded: chain u residue 210 VAL Chi-restraints excluded: chain u residue 245 SER Chi-restraints excluded: chain u residue 282 VAL Chi-restraints excluded: chain u residue 283 THR Chi-restraints excluded: chain u residue 289 THR Chi-restraints excluded: chain v residue 84 THR Chi-restraints excluded: chain v residue 102 VAL Chi-restraints excluded: chain v residue 283 THR Chi-restraints excluded: chain v residue 303 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 1132 optimal weight: 10.0000 chunk 861 optimal weight: 3.9990 chunk 594 optimal weight: 0.8980 chunk 126 optimal weight: 1.9990 chunk 547 optimal weight: 0.9980 chunk 769 optimal weight: 0.7980 chunk 1150 optimal weight: 20.0000 chunk 1217 optimal weight: 7.9990 chunk 601 optimal weight: 6.9990 chunk 1090 optimal weight: 10.0000 chunk 328 optimal weight: 7.9990 overall best weight: 1.7384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 19 ASN A 508 ASN ** B 276 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 117 GLN 2 263 ASN 4 69 HIS 4 129 HIS ** 4 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 2 GLN ** 6 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 192 ASN ** G 726 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 734 GLN H 636 ASN V 3 GLN ** V 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 82 GLN b 69 HIS ** b 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 297 HIS d 137 GLN e 644 ASN ** e 726 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 140 GLN n 22 ASN n 117 GLN q 172 GLN q 191 GLN r 57 GLN r 263 ASN ** t 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7511 moved from start: 0.3550 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 151014 Z= 0.201 Angle : 0.595 14.451 214395 Z= 0.265 Chirality : 0.043 0.947 18408 Planarity : 0.005 0.052 27915 Dihedral : 19.158 112.903 26068 Min Nonbonded Distance : 2.003 Molprobity Statistics. All-atom Clashscore : 16.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.74 % Favored : 97.26 % Rotamer: Outliers : 3.90 % Allowed : 16.76 % Favored : 79.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.04 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.24 (0.07), residues: 12786 helix: 1.07 (0.06), residues: 7476 sheet: -2.45 (0.20), residues: 570 loop : -0.90 (0.09), residues: 4740 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP 4 13 HIS 0.022 0.002 HIS c 96 PHE 0.033 0.002 PHE b 148 TYR 0.021 0.001 TYR q 258 ARG 0.009 0.000 ARG E 40 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25572 Ramachandran restraints generated. 12786 Oldfield, 0 Emsley, 12786 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25572 Ramachandran restraints generated. 12786 Oldfield, 0 Emsley, 12786 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1407 residues out of total 10017 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 391 poor density : 1016 time to evaluate : 8.954 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 96 ARG cc_start: 0.7684 (OUTLIER) cc_final: 0.7147 (ttm170) REVERT: A 289 PHE cc_start: 0.8025 (t80) cc_final: 0.7629 (t80) REVERT: A 595 CYS cc_start: 0.8822 (OUTLIER) cc_final: 0.8472 (m) REVERT: A 734 GLN cc_start: 0.8477 (OUTLIER) cc_final: 0.7523 (tt0) REVERT: E 34 LYS cc_start: 0.7895 (OUTLIER) cc_final: 0.7422 (mtpm) REVERT: K 50 GLN cc_start: 0.6058 (mp10) cc_final: 0.5768 (mm-40) REVERT: L 39 ARG cc_start: 0.7919 (OUTLIER) cc_final: 0.7467 (mmt90) REVERT: L 123 GLU cc_start: 0.7739 (OUTLIER) cc_final: 0.7267 (mp0) REVERT: 1 190 TYR cc_start: 0.5091 (OUTLIER) cc_final: 0.4219 (t80) REVERT: 1 231 LYS cc_start: 0.6631 (mmmt) cc_final: 0.6259 (mtmp) REVERT: 1 267 TYR cc_start: 0.7151 (m-80) cc_final: 0.6818 (m-80) REVERT: 3 209 TYR cc_start: 0.4126 (OUTLIER) cc_final: 0.3090 (m-10) REVERT: 3 220 TRP cc_start: 0.5944 (OUTLIER) cc_final: 0.5589 (t-100) REVERT: 3 231 LYS cc_start: 0.7357 (OUTLIER) cc_final: 0.6942 (mtpt) REVERT: 3 334 GLU cc_start: 0.6371 (OUTLIER) cc_final: 0.5846 (mp0) REVERT: 5 166 LEU cc_start: 0.3016 (OUTLIER) cc_final: 0.2801 (mm) REVERT: 5 207 HIS cc_start: 0.4359 (OUTLIER) cc_final: 0.4096 (m-70) REVERT: 5 213 MET cc_start: 0.5360 (pp-130) cc_final: 0.4512 (mmt) REVERT: G 288 THR cc_start: 0.7761 (p) cc_final: 0.7398 (m) REVERT: G 382 MET cc_start: 0.8902 (mtm) cc_final: 0.8630 (mtm) REVERT: G 471 ASP cc_start: 0.8113 (OUTLIER) cc_final: 0.7893 (m-30) REVERT: O 73 ARG cc_start: 0.7860 (OUTLIER) cc_final: 0.7056 (ttm170) REVERT: Q 15 GLU cc_start: 0.7776 (OUTLIER) cc_final: 0.7366 (pm20) REVERT: U 55 PHE cc_start: 0.7630 (OUTLIER) cc_final: 0.6643 (m-10) REVERT: V 157 LYS cc_start: 0.8522 (mmtt) cc_final: 0.8276 (mmtp) REVERT: Y 113 ARG cc_start: 0.5858 (tpt90) cc_final: 0.5627 (tmt-80) REVERT: Y 163 TRP cc_start: 0.5490 (m-10) cc_final: 0.5286 (m100) REVERT: Z 190 TYR cc_start: 0.6478 (OUTLIER) cc_final: 0.4037 (t80) REVERT: a 2 GLN cc_start: 0.7484 (OUTLIER) cc_final: 0.6259 (tm-30) REVERT: a 334 GLU cc_start: 0.6516 (OUTLIER) cc_final: 0.5318 (mp0) REVERT: b 2 GLN cc_start: 0.4774 (tp-100) cc_final: 0.4459 (tp-100) REVERT: b 90 PHE cc_start: 0.3521 (m-80) cc_final: 0.1927 (t80) REVERT: b 148 PHE cc_start: 0.3314 (m-80) cc_final: 0.2280 (t80) REVERT: b 202 ASP cc_start: 0.0884 (m-30) cc_final: 0.0078 (p0) REVERT: c 137 GLN cc_start: 0.4998 (OUTLIER) cc_final: 0.4744 (pt0) REVERT: c 207 HIS cc_start: 0.4461 (m90) cc_final: 0.4040 (m-70) REVERT: c 213 MET cc_start: 0.4906 (ppp) cc_final: 0.3886 (mmm) REVERT: c 259 PHE cc_start: 0.1991 (OUTLIER) cc_final: 0.1633 (m-80) REVERT: d 79 ASP cc_start: 0.3318 (p0) cc_final: 0.3030 (p0) REVERT: e 96 ARG cc_start: 0.7542 (OUTLIER) cc_final: 0.6831 (ttm170) REVERT: f 568 CYS cc_start: 0.8606 (OUTLIER) cc_final: 0.8104 (m) REVERT: i 34 LYS cc_start: 0.7707 (OUTLIER) cc_final: 0.7185 (mtpm) REVERT: m 55 PHE cc_start: 0.7314 (OUTLIER) cc_final: 0.6888 (m-10) REVERT: n 157 LYS cc_start: 0.8530 (OUTLIER) cc_final: 0.8185 (mptt) REVERT: q 190 TYR cc_start: 0.5123 (OUTLIER) cc_final: 0.3694 (t80) REVERT: q 191 GLN cc_start: 0.6521 (OUTLIER) cc_final: 0.6309 (mp10) REVERT: q 201 GLU cc_start: 0.6309 (mp0) cc_final: 0.5924 (mm-30) REVERT: q 228 GLN cc_start: 0.5591 (OUTLIER) cc_final: 0.5268 (pm20) REVERT: q 267 TYR cc_start: 0.7202 (m-80) cc_final: 0.6976 (m-80) REVERT: r 201 GLU cc_start: 0.6062 (mp0) cc_final: 0.5761 (mp0) REVERT: s 57 GLN cc_start: 0.6067 (tp40) cc_final: 0.5305 (mt0) REVERT: s 334 GLU cc_start: 0.6741 (OUTLIER) cc_final: 0.6483 (mp0) REVERT: t 69 HIS cc_start: 0.4100 (m170) cc_final: 0.3385 (m-70) REVERT: t 279 LYS cc_start: 0.2845 (OUTLIER) cc_final: 0.2250 (mmtm) REVERT: t 316 GLN cc_start: 0.6556 (mm-40) cc_final: 0.6300 (mp10) REVERT: u 166 LEU cc_start: 0.3593 (OUTLIER) cc_final: 0.3043 (mm) REVERT: v 23 LEU cc_start: 0.4130 (mp) cc_final: 0.3664 (OUTLIER) REVERT: v 84 THR cc_start: 0.2632 (OUTLIER) cc_final: 0.1981 (m) outliers start: 391 outliers final: 151 residues processed: 1298 average time/residue: 1.7672 time to fit residues: 3565.2835 Evaluate side-chains 1059 residues out of total 10017 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 184 poor density : 875 time to evaluate : 8.659 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 59 ASP Chi-restraints excluded: chain A residue 96 ARG Chi-restraints excluded: chain A residue 154 ASN Chi-restraints excluded: chain A residue 260 LEU Chi-restraints excluded: chain A residue 261 ILE Chi-restraints excluded: chain A residue 357 THR Chi-restraints excluded: chain A residue 383 TYR Chi-restraints excluded: chain A residue 517 VAL Chi-restraints excluded: chain A residue 595 CYS Chi-restraints excluded: chain A residue 734 GLN Chi-restraints excluded: chain B residue 131 THR Chi-restraints excluded: chain B residue 239 THR Chi-restraints excluded: chain B residue 441 ASP Chi-restraints excluded: chain B residue 443 VAL Chi-restraints excluded: chain B residue 483 SER Chi-restraints excluded: chain B residue 540 ASP Chi-restraints excluded: chain B residue 577 TYR Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain D residue 113 SER Chi-restraints excluded: chain E residue 34 LYS Chi-restraints excluded: chain E residue 56 VAL Chi-restraints excluded: chain F residue 54 GLU Chi-restraints excluded: chain F residue 64 ASP Chi-restraints excluded: chain J residue 9 SER Chi-restraints excluded: chain K residue 24 LEU Chi-restraints excluded: chain K residue 63 THR Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 23 SER Chi-restraints excluded: chain L residue 39 ARG Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain L residue 123 GLU Chi-restraints excluded: chain L residue 157 LYS Chi-restraints excluded: chain 1 residue 9 VAL Chi-restraints excluded: chain 1 residue 58 SER Chi-restraints excluded: chain 1 residue 190 TYR Chi-restraints excluded: chain 2 residue 54 THR Chi-restraints excluded: chain 2 residue 58 SER Chi-restraints excluded: chain 2 residue 59 MET Chi-restraints excluded: chain 2 residue 75 LEU Chi-restraints excluded: chain 2 residue 190 TYR Chi-restraints excluded: chain 2 residue 231 LYS Chi-restraints excluded: chain 3 residue 100 SER Chi-restraints excluded: chain 3 residue 108 LEU Chi-restraints excluded: chain 3 residue 174 VAL Chi-restraints excluded: chain 3 residue 209 TYR Chi-restraints excluded: chain 3 residue 220 TRP Chi-restraints excluded: chain 3 residue 231 LYS Chi-restraints excluded: chain 3 residue 259 PHE Chi-restraints excluded: chain 3 residue 334 GLU Chi-restraints excluded: chain 5 residue 2 GLN Chi-restraints excluded: chain 5 residue 90 PHE Chi-restraints excluded: chain 5 residue 166 LEU Chi-restraints excluded: chain 5 residue 207 HIS Chi-restraints excluded: chain 5 residue 210 VAL Chi-restraints excluded: chain 5 residue 245 SER Chi-restraints excluded: chain 5 residue 246 LEU Chi-restraints excluded: chain 5 residue 289 THR Chi-restraints excluded: chain 6 residue 151 VAL Chi-restraints excluded: chain 6 residue 155 LEU Chi-restraints excluded: chain 6 residue 187 ILE Chi-restraints excluded: chain 6 residue 245 SER Chi-restraints excluded: chain G residue 62 THR Chi-restraints excluded: chain G residue 96 ARG Chi-restraints excluded: chain G residue 154 ASN Chi-restraints excluded: chain G residue 260 LEU Chi-restraints excluded: chain G residue 357 THR Chi-restraints excluded: chain G residue 383 TYR Chi-restraints excluded: chain G residue 471 ASP Chi-restraints excluded: chain G residue 517 VAL Chi-restraints excluded: chain G residue 597 VAL Chi-restraints excluded: chain G residue 667 SER Chi-restraints excluded: chain H residue 131 THR Chi-restraints excluded: chain H residue 352 MET Chi-restraints excluded: chain H residue 441 ASP Chi-restraints excluded: chain H residue 443 VAL Chi-restraints excluded: chain H residue 577 TYR Chi-restraints excluded: chain H residue 689 ASN Chi-restraints excluded: chain H residue 695 ASP Chi-restraints excluded: chain O residue 10 VAL Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 73 ARG Chi-restraints excluded: chain O residue 113 SER Chi-restraints excluded: chain Q residue 9 VAL Chi-restraints excluded: chain Q residue 15 GLU Chi-restraints excluded: chain Q residue 56 VAL Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 64 ASP Chi-restraints excluded: chain R residue 155 THR Chi-restraints excluded: chain T residue 9 SER Chi-restraints excluded: chain T residue 37 LEU Chi-restraints excluded: chain U residue 51 LEU Chi-restraints excluded: chain U residue 55 PHE Chi-restraints excluded: chain U residue 63 THR Chi-restraints excluded: chain V residue 5 VAL Chi-restraints excluded: chain W residue 11 LEU Chi-restraints excluded: chain Y residue 75 LEU Chi-restraints excluded: chain Z residue 54 THR Chi-restraints excluded: chain Z residue 58 SER Chi-restraints excluded: chain Z residue 75 LEU Chi-restraints excluded: chain Z residue 190 TYR Chi-restraints excluded: chain a residue 2 GLN Chi-restraints excluded: chain a residue 100 SER Chi-restraints excluded: chain a residue 174 VAL Chi-restraints excluded: chain a residue 259 PHE Chi-restraints excluded: chain a residue 334 GLU Chi-restraints excluded: chain b residue 83 VAL Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 338 SER Chi-restraints excluded: chain c residue 28 ILE Chi-restraints excluded: chain c residue 90 PHE Chi-restraints excluded: chain c residue 137 GLN Chi-restraints excluded: chain c residue 147 LEU Chi-restraints excluded: chain c residue 259 PHE Chi-restraints excluded: chain c residue 289 THR Chi-restraints excluded: chain c residue 329 ASP Chi-restraints excluded: chain d residue 187 ILE Chi-restraints excluded: chain d residue 283 THR Chi-restraints excluded: chain d residue 315 LEU Chi-restraints excluded: chain d residue 329 ASP Chi-restraints excluded: chain e residue 59 ASP Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 96 ARG Chi-restraints excluded: chain e residue 154 ASN Chi-restraints excluded: chain e residue 341 LYS Chi-restraints excluded: chain e residue 357 THR Chi-restraints excluded: chain e residue 383 TYR Chi-restraints excluded: chain e residue 517 VAL Chi-restraints excluded: chain e residue 595 CYS Chi-restraints excluded: chain e residue 597 VAL Chi-restraints excluded: chain f residue 79 GLN Chi-restraints excluded: chain f residue 131 THR Chi-restraints excluded: chain f residue 139 SER Chi-restraints excluded: chain f residue 258 LEU Chi-restraints excluded: chain f residue 441 ASP Chi-restraints excluded: chain f residue 443 VAL Chi-restraints excluded: chain f residue 458 VAL Chi-restraints excluded: chain f residue 483 SER Chi-restraints excluded: chain f residue 498 LEU Chi-restraints excluded: chain f residue 568 CYS Chi-restraints excluded: chain f residue 689 ASN Chi-restraints excluded: chain f residue 695 ASP Chi-restraints excluded: chain h residue 10 VAL Chi-restraints excluded: chain h residue 21 SER Chi-restraints excluded: chain h residue 113 SER Chi-restraints excluded: chain i residue 9 VAL Chi-restraints excluded: chain i residue 34 LYS Chi-restraints excluded: chain i residue 56 VAL Chi-restraints excluded: chain j residue 29 THR Chi-restraints excluded: chain j residue 54 GLU Chi-restraints excluded: chain j residue 64 ASP Chi-restraints excluded: chain j residue 155 THR Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain m residue 55 PHE Chi-restraints excluded: chain m residue 63 THR Chi-restraints excluded: chain n residue 5 VAL Chi-restraints excluded: chain n residue 157 LYS Chi-restraints excluded: chain q residue 183 ASN Chi-restraints excluded: chain q residue 190 TYR Chi-restraints excluded: chain q residue 191 GLN Chi-restraints excluded: chain q residue 228 GLN Chi-restraints excluded: chain s residue 100 SER Chi-restraints excluded: chain s residue 174 VAL Chi-restraints excluded: chain s residue 259 PHE Chi-restraints excluded: chain s residue 334 GLU Chi-restraints excluded: chain t residue 89 LEU Chi-restraints excluded: chain t residue 279 LYS Chi-restraints excluded: chain t residue 283 THR Chi-restraints excluded: chain t residue 338 SER Chi-restraints excluded: chain u residue 2 GLN Chi-restraints excluded: chain u residue 90 PHE Chi-restraints excluded: chain u residue 122 SER Chi-restraints excluded: chain u residue 147 LEU Chi-restraints excluded: chain u residue 166 LEU Chi-restraints excluded: chain u residue 207 HIS Chi-restraints excluded: chain u residue 210 VAL Chi-restraints excluded: chain u residue 259 PHE Chi-restraints excluded: chain u residue 283 THR Chi-restraints excluded: chain u residue 289 THR Chi-restraints excluded: chain v residue 84 THR Chi-restraints excluded: chain v residue 155 LEU Chi-restraints excluded: chain v residue 187 ILE Chi-restraints excluded: chain v residue 245 SER Chi-restraints excluded: chain v residue 283 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 1014 optimal weight: 0.8980 chunk 691 optimal weight: 20.0000 chunk 17 optimal weight: 0.9990 chunk 906 optimal weight: 7.9990 chunk 502 optimal weight: 6.9990 chunk 1039 optimal weight: 7.9990 chunk 841 optimal weight: 10.0000 chunk 1 optimal weight: 9.9990 chunk 621 optimal weight: 8.9990 chunk 1093 optimal weight: 8.9990 chunk 307 optimal weight: 10.0000 overall best weight: 4.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 19 ASN L 117 GLN 2 34 GLN ** 4 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 316 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 137 GLN 6 263 ASN G 19 ASN G 192 ASN ** G 726 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 636 ASN V 3 GLN ** V 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 129 HIS c 316 GLN d 137 GLN e 19 ASN e 224 ASN e 644 ASN n 22 ASN n 117 GLN q 172 GLN r 57 GLN s 6 ASN ** t 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 129 HIS t 137 GLN v 263 ASN ** v 297 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7637 moved from start: 0.4304 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.071 151014 Z= 0.438 Angle : 0.813 14.467 214395 Z= 0.353 Chirality : 0.054 1.472 18408 Planarity : 0.006 0.070 27915 Dihedral : 19.841 117.029 26068 Min Nonbonded Distance : 2.026 Molprobity Statistics. All-atom Clashscore : 19.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.25 % Favored : 95.75 % Rotamer: Outliers : 4.75 % Allowed : 17.05 % Favored : 78.20 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 1.04 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.14 (0.07), residues: 12786 helix: 0.73 (0.06), residues: 7404 sheet: -2.39 (0.19), residues: 606 loop : -0.99 (0.09), residues: 4776 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP d 41 HIS 0.024 0.003 HIS B 319 PHE 0.045 0.003 PHE 5 294 TYR 0.024 0.002 TYR q 190 ARG 0.010 0.001 ARG E 5 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25572 Ramachandran restraints generated. 12786 Oldfield, 0 Emsley, 12786 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25572 Ramachandran restraints generated. 12786 Oldfield, 0 Emsley, 12786 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1430 residues out of total 10017 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 476 poor density : 954 time to evaluate : 8.737 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 96 ARG cc_start: 0.7704 (OUTLIER) cc_final: 0.7403 (ttm170) REVERT: A 595 CYS cc_start: 0.8865 (OUTLIER) cc_final: 0.8476 (m) REVERT: B 256 THR cc_start: 0.7759 (p) cc_final: 0.7448 (m) REVERT: E 34 LYS cc_start: 0.8039 (OUTLIER) cc_final: 0.7565 (mtpm) REVERT: F 116 GLU cc_start: 0.7582 (mt-10) cc_final: 0.7312 (mt-10) REVERT: L 123 GLU cc_start: 0.7911 (OUTLIER) cc_final: 0.7408 (mp0) REVERT: 1 201 GLU cc_start: 0.6467 (OUTLIER) cc_final: 0.5773 (mt-10) REVERT: 1 231 LYS cc_start: 0.6526 (mmmt) cc_final: 0.6166 (mtmp) REVERT: 1 267 TYR cc_start: 0.7212 (m-80) cc_final: 0.6895 (m-80) REVERT: 1 315 LEU cc_start: 0.7571 (OUTLIER) cc_final: 0.7119 (tp) REVERT: 2 182 LEU cc_start: 0.6471 (OUTLIER) cc_final: 0.6137 (tp) REVERT: 3 209 TYR cc_start: 0.4252 (OUTLIER) cc_final: 0.3264 (m-10) REVERT: 3 220 TRP cc_start: 0.6217 (OUTLIER) cc_final: 0.5848 (t-100) REVERT: 3 231 LYS cc_start: 0.7524 (OUTLIER) cc_final: 0.7056 (mtpt) REVERT: 3 334 GLU cc_start: 0.6522 (OUTLIER) cc_final: 0.5986 (mp0) REVERT: 4 209 TYR cc_start: 0.2370 (OUTLIER) cc_final: 0.0830 (t80) REVERT: 4 288 ASP cc_start: 0.3095 (OUTLIER) cc_final: 0.2690 (m-30) REVERT: 5 235 ILE cc_start: 0.2409 (OUTLIER) cc_final: 0.2176 (mp) REVERT: G 471 ASP cc_start: 0.8257 (OUTLIER) cc_final: 0.7932 (m-30) REVERT: G 595 CYS cc_start: 0.8874 (OUTLIER) cc_final: 0.8564 (m) REVERT: H 611 GLU cc_start: 0.6938 (OUTLIER) cc_final: 0.6729 (mt-10) REVERT: O 73 ARG cc_start: 0.7966 (OUTLIER) cc_final: 0.7268 (ttm170) REVERT: O 136 LYS cc_start: 0.7680 (OUTLIER) cc_final: 0.7463 (mtmp) REVERT: Q 15 GLU cc_start: 0.7878 (OUTLIER) cc_final: 0.7444 (pm20) REVERT: T 2 ASP cc_start: 0.6970 (t70) cc_final: 0.6764 (t0) REVERT: U 55 PHE cc_start: 0.7765 (OUTLIER) cc_final: 0.6854 (m-10) REVERT: Y 163 TRP cc_start: 0.5704 (m-10) cc_final: 0.5487 (m100) REVERT: Z 2 GLN cc_start: 0.6747 (OUTLIER) cc_final: 0.6385 (tm-30) REVERT: Z 182 LEU cc_start: 0.6160 (OUTLIER) cc_final: 0.5840 (tp) REVERT: Z 190 TYR cc_start: 0.6952 (OUTLIER) cc_final: 0.4364 (t80) REVERT: a 303 LEU cc_start: 0.7974 (OUTLIER) cc_final: 0.7583 (mm) REVERT: a 334 GLU cc_start: 0.6625 (OUTLIER) cc_final: 0.5505 (mp0) REVERT: b 2 GLN cc_start: 0.4744 (tp-100) cc_final: 0.4476 (tp40) REVERT: b 209 TYR cc_start: 0.2885 (OUTLIER) cc_final: 0.1540 (t80) REVERT: c 37 LEU cc_start: 0.2556 (pp) cc_final: 0.1798 (tp) REVERT: c 166 LEU cc_start: 0.3667 (OUTLIER) cc_final: 0.3156 (mm) REVERT: c 259 PHE cc_start: 0.2728 (OUTLIER) cc_final: 0.2341 (m-80) REVERT: e 471 ASP cc_start: 0.8178 (OUTLIER) cc_final: 0.7758 (m-30) REVERT: e 595 CYS cc_start: 0.8909 (OUTLIER) cc_final: 0.8353 (m) REVERT: e 734 GLN cc_start: 0.8766 (OUTLIER) cc_final: 0.7625 (tm-30) REVERT: f 568 CYS cc_start: 0.8802 (OUTLIER) cc_final: 0.8221 (m) REVERT: i 34 LYS cc_start: 0.7825 (OUTLIER) cc_final: 0.7213 (mtpm) REVERT: n 114 ASN cc_start: 0.9081 (OUTLIER) cc_final: 0.8788 (p0) REVERT: q 207 HIS cc_start: 0.5843 (OUTLIER) cc_final: 0.5384 (m90) REVERT: r 155 LEU cc_start: 0.7072 (OUTLIER) cc_final: 0.6683 (mt) REVERT: r 182 LEU cc_start: 0.5988 (OUTLIER) cc_final: 0.5589 (tp) REVERT: s 134 ASP cc_start: 0.5661 (t70) cc_final: 0.5396 (t0) REVERT: s 303 LEU cc_start: 0.7819 (OUTLIER) cc_final: 0.7439 (mm) REVERT: s 334 GLU cc_start: 0.6576 (OUTLIER) cc_final: 0.6131 (mp0) REVERT: t 209 TYR cc_start: 0.2563 (OUTLIER) cc_final: 0.1079 (t80) REVERT: t 279 LYS cc_start: 0.3515 (OUTLIER) cc_final: 0.2911 (mmtm) REVERT: t 316 GLN cc_start: 0.7344 (mm-40) cc_final: 0.7118 (mp10) REVERT: u 136 LYS cc_start: 0.4432 (OUTLIER) cc_final: 0.3527 (tptp) REVERT: u 166 LEU cc_start: 0.3764 (OUTLIER) cc_final: 0.3298 (mm) REVERT: u 188 TYR cc_start: 0.4763 (OUTLIER) cc_final: 0.4508 (m-80) outliers start: 476 outliers final: 217 residues processed: 1300 average time/residue: 1.7467 time to fit residues: 3480.4261 Evaluate side-chains 1082 residues out of total 10017 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 262 poor density : 820 time to evaluate : 8.639 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 THR Chi-restraints excluded: chain A residue 59 ASP Chi-restraints excluded: chain A residue 96 ARG Chi-restraints excluded: chain A residue 154 ASN Chi-restraints excluded: chain A residue 257 ASP Chi-restraints excluded: chain A residue 260 LEU Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 357 THR Chi-restraints excluded: chain A residue 517 VAL Chi-restraints excluded: chain A residue 595 CYS Chi-restraints excluded: chain A residue 597 VAL Chi-restraints excluded: chain B residue 127 ILE Chi-restraints excluded: chain B residue 131 THR Chi-restraints excluded: chain B residue 239 THR Chi-restraints excluded: chain B residue 276 HIS Chi-restraints excluded: chain B residue 297 ILE Chi-restraints excluded: chain B residue 441 ASP Chi-restraints excluded: chain B residue 443 VAL Chi-restraints excluded: chain B residue 458 VAL Chi-restraints excluded: chain B residue 540 ASP Chi-restraints excluded: chain B residue 577 TYR Chi-restraints excluded: chain B residue 606 VAL Chi-restraints excluded: chain B residue 695 ASP Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain D residue 113 SER Chi-restraints excluded: chain D residue 134 THR Chi-restraints excluded: chain E residue 9 VAL Chi-restraints excluded: chain E residue 34 LYS Chi-restraints excluded: chain E residue 37 VAL Chi-restraints excluded: chain E residue 56 VAL Chi-restraints excluded: chain F residue 29 THR Chi-restraints excluded: chain F residue 54 GLU Chi-restraints excluded: chain F residue 64 ASP Chi-restraints excluded: chain F residue 85 SER Chi-restraints excluded: chain F residue 86 LEU Chi-restraints excluded: chain K residue 24 LEU Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 22 ASN Chi-restraints excluded: chain L residue 23 SER Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain L residue 123 GLU Chi-restraints excluded: chain L residue 157 LYS Chi-restraints excluded: chain M residue 11 LEU Chi-restraints excluded: chain 1 residue 9 VAL Chi-restraints excluded: chain 1 residue 95 VAL Chi-restraints excluded: chain 1 residue 190 TYR Chi-restraints excluded: chain 1 residue 201 GLU Chi-restraints excluded: chain 1 residue 208 VAL Chi-restraints excluded: chain 1 residue 315 LEU Chi-restraints excluded: chain 2 residue 54 THR Chi-restraints excluded: chain 2 residue 58 SER Chi-restraints excluded: chain 2 residue 75 LEU Chi-restraints excluded: chain 2 residue 182 LEU Chi-restraints excluded: chain 2 residue 190 TYR Chi-restraints excluded: chain 2 residue 231 LYS Chi-restraints excluded: chain 2 residue 291 GLN Chi-restraints excluded: chain 3 residue 102 VAL Chi-restraints excluded: chain 3 residue 108 LEU Chi-restraints excluded: chain 3 residue 174 VAL Chi-restraints excluded: chain 3 residue 208 VAL Chi-restraints excluded: chain 3 residue 209 TYR Chi-restraints excluded: chain 3 residue 220 TRP Chi-restraints excluded: chain 3 residue 231 LYS Chi-restraints excluded: chain 3 residue 249 ILE Chi-restraints excluded: chain 3 residue 259 PHE Chi-restraints excluded: chain 3 residue 280 LEU Chi-restraints excluded: chain 3 residue 334 GLU Chi-restraints excluded: chain 4 residue 59 MET Chi-restraints excluded: chain 4 residue 89 LEU Chi-restraints excluded: chain 4 residue 151 VAL Chi-restraints excluded: chain 4 residue 209 TYR Chi-restraints excluded: chain 4 residue 283 THR Chi-restraints excluded: chain 4 residue 288 ASP Chi-restraints excluded: chain 5 residue 28 ILE Chi-restraints excluded: chain 5 residue 77 VAL Chi-restraints excluded: chain 5 residue 90 PHE Chi-restraints excluded: chain 5 residue 147 LEU Chi-restraints excluded: chain 5 residue 207 HIS Chi-restraints excluded: chain 5 residue 235 ILE Chi-restraints excluded: chain 5 residue 237 SER Chi-restraints excluded: chain 5 residue 245 SER Chi-restraints excluded: chain 5 residue 246 LEU Chi-restraints excluded: chain 5 residue 264 THR Chi-restraints excluded: chain 5 residue 289 THR Chi-restraints excluded: chain 5 residue 303 LEU Chi-restraints excluded: chain 6 residue 151 VAL Chi-restraints excluded: chain 6 residue 245 SER Chi-restraints excluded: chain 6 residue 265 LEU Chi-restraints excluded: chain 6 residue 282 VAL Chi-restraints excluded: chain G residue 62 THR Chi-restraints excluded: chain G residue 154 ASN Chi-restraints excluded: chain G residue 257 ASP Chi-restraints excluded: chain G residue 357 THR Chi-restraints excluded: chain G residue 471 ASP Chi-restraints excluded: chain G residue 517 VAL Chi-restraints excluded: chain G residue 595 CYS Chi-restraints excluded: chain G residue 597 VAL Chi-restraints excluded: chain H residue 131 THR Chi-restraints excluded: chain H residue 207 VAL Chi-restraints excluded: chain H residue 239 THR Chi-restraints excluded: chain H residue 352 MET Chi-restraints excluded: chain H residue 441 ASP Chi-restraints excluded: chain H residue 443 VAL Chi-restraints excluded: chain H residue 458 VAL Chi-restraints excluded: chain H residue 577 TYR Chi-restraints excluded: chain H residue 611 GLU Chi-restraints excluded: chain H residue 689 ASN Chi-restraints excluded: chain H residue 695 ASP Chi-restraints excluded: chain N residue 23 LEU Chi-restraints excluded: chain O residue 10 VAL Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 73 ARG Chi-restraints excluded: chain O residue 113 SER Chi-restraints excluded: chain O residue 136 LYS Chi-restraints excluded: chain Q residue 9 VAL Chi-restraints excluded: chain Q residue 15 GLU Chi-restraints excluded: chain Q residue 56 VAL Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 48 GLN Chi-restraints excluded: chain R residue 64 ASP Chi-restraints excluded: chain R residue 128 SER Chi-restraints excluded: chain R residue 155 THR Chi-restraints excluded: chain T residue 9 SER Chi-restraints excluded: chain T residue 37 LEU Chi-restraints excluded: chain U residue 24 LEU Chi-restraints excluded: chain U residue 46 LEU Chi-restraints excluded: chain U residue 55 PHE Chi-restraints excluded: chain V residue 5 VAL Chi-restraints excluded: chain V residue 109 THR Chi-restraints excluded: chain W residue 11 LEU Chi-restraints excluded: chain Y residue 75 LEU Chi-restraints excluded: chain Y residue 95 VAL Chi-restraints excluded: chain Y residue 208 VAL Chi-restraints excluded: chain Y residue 232 LYS Chi-restraints excluded: chain Y residue 251 LEU Chi-restraints excluded: chain Y residue 315 LEU Chi-restraints excluded: chain Z residue 2 GLN Chi-restraints excluded: chain Z residue 54 THR Chi-restraints excluded: chain Z residue 57 GLN Chi-restraints excluded: chain Z residue 58 SER Chi-restraints excluded: chain Z residue 75 LEU Chi-restraints excluded: chain Z residue 182 LEU Chi-restraints excluded: chain Z residue 190 TYR Chi-restraints excluded: chain a residue 91 VAL Chi-restraints excluded: chain a residue 100 SER Chi-restraints excluded: chain a residue 108 LEU Chi-restraints excluded: chain a residue 174 VAL Chi-restraints excluded: chain a residue 208 VAL Chi-restraints excluded: chain a residue 259 PHE Chi-restraints excluded: chain a residue 303 LEU Chi-restraints excluded: chain a residue 334 GLU Chi-restraints excluded: chain b residue 83 VAL Chi-restraints excluded: chain b residue 151 VAL Chi-restraints excluded: chain b residue 209 TYR Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 338 SER Chi-restraints excluded: chain c residue 90 PHE Chi-restraints excluded: chain c residue 138 LEU Chi-restraints excluded: chain c residue 147 LEU Chi-restraints excluded: chain c residue 166 LEU Chi-restraints excluded: chain c residue 202 ASP Chi-restraints excluded: chain c residue 210 VAL Chi-restraints excluded: chain c residue 259 PHE Chi-restraints excluded: chain c residue 289 THR Chi-restraints excluded: chain c residue 329 ASP Chi-restraints excluded: chain d residue 102 VAL Chi-restraints excluded: chain d residue 282 VAL Chi-restraints excluded: chain d residue 283 THR Chi-restraints excluded: chain d residue 329 ASP Chi-restraints excluded: chain e residue 37 THR Chi-restraints excluded: chain e residue 59 ASP Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 154 ASN Chi-restraints excluded: chain e residue 172 MET Chi-restraints excluded: chain e residue 341 LYS Chi-restraints excluded: chain e residue 357 THR Chi-restraints excluded: chain e residue 358 THR Chi-restraints excluded: chain e residue 471 ASP Chi-restraints excluded: chain e residue 517 VAL Chi-restraints excluded: chain e residue 520 VAL Chi-restraints excluded: chain e residue 595 CYS Chi-restraints excluded: chain e residue 597 VAL Chi-restraints excluded: chain e residue 734 GLN Chi-restraints excluded: chain f residue 56 ILE Chi-restraints excluded: chain f residue 79 GLN Chi-restraints excluded: chain f residue 127 ILE Chi-restraints excluded: chain f residue 131 THR Chi-restraints excluded: chain f residue 134 ASP Chi-restraints excluded: chain f residue 139 SER Chi-restraints excluded: chain f residue 199 ILE Chi-restraints excluded: chain f residue 207 VAL Chi-restraints excluded: chain f residue 239 THR Chi-restraints excluded: chain f residue 401 GLU Chi-restraints excluded: chain f residue 443 VAL Chi-restraints excluded: chain f residue 458 VAL Chi-restraints excluded: chain f residue 477 LEU Chi-restraints excluded: chain f residue 483 SER Chi-restraints excluded: chain f residue 498 LEU Chi-restraints excluded: chain f residue 546 LEU Chi-restraints excluded: chain f residue 568 CYS Chi-restraints excluded: chain f residue 577 TYR Chi-restraints excluded: chain f residue 606 VAL Chi-restraints excluded: chain f residue 689 ASN Chi-restraints excluded: chain f residue 695 ASP Chi-restraints excluded: chain g residue 73 THR Chi-restraints excluded: chain h residue 10 VAL Chi-restraints excluded: chain h residue 21 SER Chi-restraints excluded: chain h residue 113 SER Chi-restraints excluded: chain i residue 9 VAL Chi-restraints excluded: chain i residue 34 LYS Chi-restraints excluded: chain i residue 56 VAL Chi-restraints excluded: chain j residue 29 THR Chi-restraints excluded: chain j residue 54 GLU Chi-restraints excluded: chain j residue 64 ASP Chi-restraints excluded: chain j residue 128 SER Chi-restraints excluded: chain j residue 155 THR Chi-restraints excluded: chain m residue 63 THR Chi-restraints excluded: chain n residue 5 VAL Chi-restraints excluded: chain n residue 23 SER Chi-restraints excluded: chain n residue 109 THR Chi-restraints excluded: chain n residue 114 ASN Chi-restraints excluded: chain q residue 75 LEU Chi-restraints excluded: chain q residue 171 SER Chi-restraints excluded: chain q residue 174 VAL Chi-restraints excluded: chain q residue 183 ASN Chi-restraints excluded: chain q residue 207 HIS Chi-restraints excluded: chain q residue 208 VAL Chi-restraints excluded: chain r residue 32 VAL Chi-restraints excluded: chain r residue 58 SER Chi-restraints excluded: chain r residue 155 LEU Chi-restraints excluded: chain r residue 182 LEU Chi-restraints excluded: chain s residue 100 SER Chi-restraints excluded: chain s residue 102 VAL Chi-restraints excluded: chain s residue 174 VAL Chi-restraints excluded: chain s residue 259 PHE Chi-restraints excluded: chain s residue 303 LEU Chi-restraints excluded: chain s residue 334 GLU Chi-restraints excluded: chain t residue 12 ASP Chi-restraints excluded: chain t residue 89 LEU Chi-restraints excluded: chain t residue 151 VAL Chi-restraints excluded: chain t residue 209 TYR Chi-restraints excluded: chain t residue 279 LYS Chi-restraints excluded: chain t residue 283 THR Chi-restraints excluded: chain u residue 77 VAL Chi-restraints excluded: chain u residue 90 PHE Chi-restraints excluded: chain u residue 122 SER Chi-restraints excluded: chain u residue 136 LYS Chi-restraints excluded: chain u residue 147 LEU Chi-restraints excluded: chain u residue 166 LEU Chi-restraints excluded: chain u residue 188 TYR Chi-restraints excluded: chain u residue 207 HIS Chi-restraints excluded: chain u residue 210 VAL Chi-restraints excluded: chain u residue 283 THR Chi-restraints excluded: chain u residue 289 THR Chi-restraints excluded: chain u residue 303 LEU Chi-restraints excluded: chain v residue 84 THR Chi-restraints excluded: chain v residue 155 LEU Chi-restraints excluded: chain v residue 187 ILE Chi-restraints excluded: chain v residue 203 LEU Chi-restraints excluded: chain v residue 245 SER Chi-restraints excluded: chain v residue 283 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 409 optimal weight: 5.9990 chunk 1096 optimal weight: 9.9990 chunk 240 optimal weight: 6.9990 chunk 715 optimal weight: 0.5980 chunk 300 optimal weight: 9.9990 chunk 1219 optimal weight: 20.0000 chunk 1012 optimal weight: 0.9990 chunk 564 optimal weight: 1.9990 chunk 101 optimal weight: 2.9990 chunk 403 optimal weight: 40.0000 chunk 640 optimal weight: 2.9990 overall best weight: 1.9188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 19 ASN A 224 ASN ** B 276 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 117 GLN 2 34 GLN 3 6 ASN ** 4 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 145 HIS ** 4 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 2 GLN ** 6 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 19 ASN G 192 ASN G 224 ASN G 726 GLN V 3 GLN V 44 ASN ** V 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 6 ASN b 69 HIS ** c 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 137 GLN e 19 ASN e 644 ASN n 117 GLN q 172 GLN ** q 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 57 GLN s 6 ASN ** t 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7561 moved from start: 0.4361 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.084 151014 Z= 0.215 Angle : 0.624 12.537 214395 Z= 0.278 Chirality : 0.044 1.027 18408 Planarity : 0.005 0.056 27915 Dihedral : 19.070 113.434 26068 Min Nonbonded Distance : 2.009 Molprobity Statistics. All-atom Clashscore : 17.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.12 % Favored : 96.88 % Rotamer: Outliers : 3.91 % Allowed : 18.74 % Favored : 77.35 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 1.04 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: 0.25 (0.07), residues: 12786 helix: 1.07 (0.06), residues: 7488 sheet: -2.27 (0.19), residues: 600 loop : -0.91 (0.09), residues: 4698 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP t 13 HIS 0.034 0.002 HIS 5 307 PHE 0.049 0.002 PHE b 148 TYR 0.022 0.001 TYR q 258 ARG 0.011 0.000 ARG E 40 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25572 Ramachandran restraints generated. 12786 Oldfield, 0 Emsley, 12786 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25572 Ramachandran restraints generated. 12786 Oldfield, 0 Emsley, 12786 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1343 residues out of total 10017 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 392 poor density : 951 time to evaluate : 9.014 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 96 ARG cc_start: 0.7672 (OUTLIER) cc_final: 0.7165 (ttm170) REVERT: A 595 CYS cc_start: 0.8846 (OUTLIER) cc_final: 0.8480 (m) REVERT: B 256 THR cc_start: 0.7766 (p) cc_final: 0.7436 (m) REVERT: E 34 LYS cc_start: 0.7892 (OUTLIER) cc_final: 0.7414 (mtpm) REVERT: F 54 GLU cc_start: 0.6760 (OUTLIER) cc_final: 0.6376 (tp30) REVERT: L 39 ARG cc_start: 0.7915 (OUTLIER) cc_final: 0.7552 (mmt90) REVERT: L 123 GLU cc_start: 0.7825 (OUTLIER) cc_final: 0.7307 (mp0) REVERT: 1 201 GLU cc_start: 0.6591 (OUTLIER) cc_final: 0.6388 (mt-10) REVERT: 1 231 LYS cc_start: 0.6527 (mmmt) cc_final: 0.6201 (mtmp) REVERT: 1 267 TYR cc_start: 0.7111 (m-80) cc_final: 0.6821 (m-80) REVERT: 2 155 LEU cc_start: 0.6651 (OUTLIER) cc_final: 0.6180 (mt) REVERT: 2 182 LEU cc_start: 0.6440 (OUTLIER) cc_final: 0.6090 (tp) REVERT: 2 239 GLU cc_start: 0.6440 (mt-10) cc_final: 0.6235 (mt-10) REVERT: 3 209 TYR cc_start: 0.4112 (OUTLIER) cc_final: 0.3209 (m-10) REVERT: 3 220 TRP cc_start: 0.6191 (OUTLIER) cc_final: 0.5792 (t-100) REVERT: 3 231 LYS cc_start: 0.7410 (OUTLIER) cc_final: 0.7059 (mtpt) REVERT: 3 334 GLU cc_start: 0.6371 (OUTLIER) cc_final: 0.5927 (mp0) REVERT: 4 96 HIS cc_start: 0.1579 (OUTLIER) cc_final: 0.0940 (m-70) REVERT: 4 209 TYR cc_start: 0.2413 (OUTLIER) cc_final: 0.0960 (t80) REVERT: 4 288 ASP cc_start: 0.2983 (OUTLIER) cc_final: 0.2600 (m-30) REVERT: 5 37 LEU cc_start: 0.2116 (pp) cc_final: 0.1490 (tp) REVERT: 5 59 MET cc_start: 0.3488 (tpp) cc_final: 0.2418 (mpp) REVERT: 5 85 ASP cc_start: 0.0604 (OUTLIER) cc_final: -0.0314 (m-30) REVERT: 5 96 HIS cc_start: -0.0162 (m170) cc_final: -0.0379 (m170) REVERT: 5 166 LEU cc_start: 0.3270 (OUTLIER) cc_final: 0.2929 (mm) REVERT: 5 207 HIS cc_start: 0.4635 (OUTLIER) cc_final: 0.4381 (m-70) REVERT: 5 259 PHE cc_start: 0.2838 (OUTLIER) cc_final: 0.2229 (t80) REVERT: 6 73 LEU cc_start: 0.6084 (mm) cc_final: 0.5834 (tp) REVERT: G 382 MET cc_start: 0.8861 (mtm) cc_final: 0.8534 (mtm) REVERT: G 471 ASP cc_start: 0.8145 (OUTLIER) cc_final: 0.7900 (m-30) REVERT: G 595 CYS cc_start: 0.8790 (OUTLIER) cc_final: 0.8493 (m) REVERT: O 73 ARG cc_start: 0.7841 (OUTLIER) cc_final: 0.7066 (ttm170) REVERT: Q 15 GLU cc_start: 0.7805 (OUTLIER) cc_final: 0.7365 (pm20) REVERT: U 55 PHE cc_start: 0.7760 (OUTLIER) cc_final: 0.6726 (m-10) REVERT: U 57 LEU cc_start: 0.7658 (tp) cc_final: 0.7449 (tp) REVERT: Y 113 ARG cc_start: 0.6200 (tpt90) cc_final: 0.5838 (tmt-80) REVERT: Z 182 LEU cc_start: 0.6056 (OUTLIER) cc_final: 0.5844 (tp) REVERT: Z 190 TYR cc_start: 0.6893 (OUTLIER) cc_final: 0.4356 (t80) REVERT: a 2 GLN cc_start: 0.7719 (OUTLIER) cc_final: 0.6562 (tm-30) REVERT: a 334 GLU cc_start: 0.6516 (OUTLIER) cc_final: 0.5426 (mp0) REVERT: b 70 LEU cc_start: 0.5111 (mt) cc_final: 0.4862 (mt) REVERT: b 209 TYR cc_start: 0.2955 (OUTLIER) cc_final: 0.1558 (t80) REVERT: c 37 LEU cc_start: 0.2274 (pp) cc_final: 0.1648 (tp) REVERT: c 207 HIS cc_start: 0.4511 (OUTLIER) cc_final: 0.4219 (m-70) REVERT: e 471 ASP cc_start: 0.8036 (OUTLIER) cc_final: 0.7610 (m-30) REVERT: e 734 GLN cc_start: 0.8714 (OUTLIER) cc_final: 0.7605 (tm-30) REVERT: f 568 CYS cc_start: 0.8629 (OUTLIER) cc_final: 0.8113 (m) REVERT: i 34 LYS cc_start: 0.7660 (OUTLIER) cc_final: 0.7053 (mtpm) REVERT: m 55 PHE cc_start: 0.7704 (OUTLIER) cc_final: 0.7486 (m-10) REVERT: q 172 GLN cc_start: 0.6122 (OUTLIER) cc_final: 0.5682 (mp-120) REVERT: r 155 LEU cc_start: 0.6927 (mt) cc_final: 0.6422 (mt) REVERT: r 182 LEU cc_start: 0.5982 (OUTLIER) cc_final: 0.5606 (tp) REVERT: s 90 PHE cc_start: 0.6682 (t80) cc_final: 0.6461 (t80) REVERT: s 134 ASP cc_start: 0.5732 (t70) cc_final: 0.5459 (t0) REVERT: t 209 TYR cc_start: 0.2569 (OUTLIER) cc_final: 0.1081 (t80) REVERT: t 279 LYS cc_start: 0.3475 (OUTLIER) cc_final: 0.2999 (mmtm) REVERT: t 316 GLN cc_start: 0.7114 (mm-40) cc_final: 0.6897 (mp10) REVERT: u 59 MET cc_start: 0.2981 (tpp) cc_final: 0.2502 (mpp) REVERT: u 166 LEU cc_start: 0.3773 (OUTLIER) cc_final: 0.3339 (mm) REVERT: u 213 MET cc_start: 0.4463 (ppp) cc_final: 0.3724 (mmt) REVERT: v 27 PHE cc_start: 0.4449 (t80) cc_final: 0.4224 (t80) REVERT: v 326 MET cc_start: 0.1616 (OUTLIER) cc_final: 0.1392 (ptt) outliers start: 392 outliers final: 190 residues processed: 1235 average time/residue: 1.7533 time to fit residues: 3314.9692 Evaluate side-chains 1072 residues out of total 10017 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 232 poor density : 840 time to evaluate : 8.592 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 THR Chi-restraints excluded: chain A residue 59 ASP Chi-restraints excluded: chain A residue 96 ARG Chi-restraints excluded: chain A residue 154 ASN Chi-restraints excluded: chain A residue 171 LEU Chi-restraints excluded: chain A residue 260 LEU Chi-restraints excluded: chain A residue 341 LYS Chi-restraints excluded: chain A residue 357 THR Chi-restraints excluded: chain A residue 383 TYR Chi-restraints excluded: chain A residue 517 VAL Chi-restraints excluded: chain A residue 595 CYS Chi-restraints excluded: chain B residue 56 ILE Chi-restraints excluded: chain B residue 131 THR Chi-restraints excluded: chain B residue 199 ILE Chi-restraints excluded: chain B residue 239 THR Chi-restraints excluded: chain B residue 276 HIS Chi-restraints excluded: chain B residue 441 ASP Chi-restraints excluded: chain B residue 443 VAL Chi-restraints excluded: chain B residue 458 VAL Chi-restraints excluded: chain B residue 540 ASP Chi-restraints excluded: chain B residue 577 TYR Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain D residue 8 THR Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain D residue 51 HIS Chi-restraints excluded: chain D residue 113 SER Chi-restraints excluded: chain E residue 9 VAL Chi-restraints excluded: chain E residue 34 LYS Chi-restraints excluded: chain E residue 56 VAL Chi-restraints excluded: chain F residue 29 THR Chi-restraints excluded: chain F residue 54 GLU Chi-restraints excluded: chain F residue 64 ASP Chi-restraints excluded: chain F residue 85 SER Chi-restraints excluded: chain F residue 86 LEU Chi-restraints excluded: chain J residue 9 SER Chi-restraints excluded: chain K residue 24 LEU Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 23 SER Chi-restraints excluded: chain L residue 39 ARG Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain L residue 114 ASN Chi-restraints excluded: chain L residue 123 GLU Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 9 VAL Chi-restraints excluded: chain 1 residue 95 VAL Chi-restraints excluded: chain 1 residue 201 GLU Chi-restraints excluded: chain 1 residue 208 VAL Chi-restraints excluded: chain 2 residue 75 LEU Chi-restraints excluded: chain 2 residue 155 LEU Chi-restraints excluded: chain 2 residue 182 LEU Chi-restraints excluded: chain 2 residue 190 TYR Chi-restraints excluded: chain 3 residue 108 LEU Chi-restraints excluded: chain 3 residue 174 VAL Chi-restraints excluded: chain 3 residue 209 TYR Chi-restraints excluded: chain 3 residue 220 TRP Chi-restraints excluded: chain 3 residue 231 LYS Chi-restraints excluded: chain 3 residue 280 LEU Chi-restraints excluded: chain 3 residue 334 GLU Chi-restraints excluded: chain 4 residue 96 HIS Chi-restraints excluded: chain 4 residue 209 TYR Chi-restraints excluded: chain 4 residue 288 ASP Chi-restraints excluded: chain 4 residue 315 LEU Chi-restraints excluded: chain 5 residue 2 GLN Chi-restraints excluded: chain 5 residue 85 ASP Chi-restraints excluded: chain 5 residue 90 PHE Chi-restraints excluded: chain 5 residue 147 LEU Chi-restraints excluded: chain 5 residue 166 LEU Chi-restraints excluded: chain 5 residue 207 HIS Chi-restraints excluded: chain 5 residue 210 VAL Chi-restraints excluded: chain 5 residue 245 SER Chi-restraints excluded: chain 5 residue 246 LEU Chi-restraints excluded: chain 5 residue 259 PHE Chi-restraints excluded: chain 5 residue 289 THR Chi-restraints excluded: chain 6 residue 27 PHE Chi-restraints excluded: chain 6 residue 151 VAL Chi-restraints excluded: chain 6 residue 155 LEU Chi-restraints excluded: chain 6 residue 203 LEU Chi-restraints excluded: chain 6 residue 245 SER Chi-restraints excluded: chain 6 residue 265 LEU Chi-restraints excluded: chain 6 residue 282 VAL Chi-restraints excluded: chain G residue 59 ASP Chi-restraints excluded: chain G residue 62 THR Chi-restraints excluded: chain G residue 154 ASN Chi-restraints excluded: chain G residue 357 THR Chi-restraints excluded: chain G residue 383 TYR Chi-restraints excluded: chain G residue 471 ASP Chi-restraints excluded: chain G residue 517 VAL Chi-restraints excluded: chain G residue 595 CYS Chi-restraints excluded: chain G residue 597 VAL Chi-restraints excluded: chain G residue 667 SER Chi-restraints excluded: chain H residue 131 THR Chi-restraints excluded: chain H residue 239 THR Chi-restraints excluded: chain H residue 252 THR Chi-restraints excluded: chain H residue 352 MET Chi-restraints excluded: chain H residue 441 ASP Chi-restraints excluded: chain H residue 443 VAL Chi-restraints excluded: chain H residue 477 LEU Chi-restraints excluded: chain H residue 577 TYR Chi-restraints excluded: chain H residue 606 VAL Chi-restraints excluded: chain H residue 689 ASN Chi-restraints excluded: chain H residue 695 ASP Chi-restraints excluded: chain N residue 23 LEU Chi-restraints excluded: chain O residue 10 VAL Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 73 ARG Chi-restraints excluded: chain O residue 113 SER Chi-restraints excluded: chain Q residue 9 VAL Chi-restraints excluded: chain Q residue 15 GLU Chi-restraints excluded: chain Q residue 37 VAL Chi-restraints excluded: chain Q residue 56 VAL Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 64 ASP Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 155 THR Chi-restraints excluded: chain T residue 9 SER Chi-restraints excluded: chain T residue 37 LEU Chi-restraints excluded: chain U residue 46 LEU Chi-restraints excluded: chain U residue 55 PHE Chi-restraints excluded: chain V residue 5 VAL Chi-restraints excluded: chain V residue 109 THR Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 95 VAL Chi-restraints excluded: chain Y residue 174 VAL Chi-restraints excluded: chain Y residue 251 LEU Chi-restraints excluded: chain Z residue 57 GLN Chi-restraints excluded: chain Z residue 58 SER Chi-restraints excluded: chain Z residue 75 LEU Chi-restraints excluded: chain Z residue 182 LEU Chi-restraints excluded: chain Z residue 190 TYR Chi-restraints excluded: chain a residue 2 GLN Chi-restraints excluded: chain a residue 100 SER Chi-restraints excluded: chain a residue 102 VAL Chi-restraints excluded: chain a residue 174 VAL Chi-restraints excluded: chain a residue 259 PHE Chi-restraints excluded: chain a residue 334 GLU Chi-restraints excluded: chain b residue 83 VAL Chi-restraints excluded: chain b residue 209 TYR Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 338 SER Chi-restraints excluded: chain c residue 77 VAL Chi-restraints excluded: chain c residue 90 PHE Chi-restraints excluded: chain c residue 147 LEU Chi-restraints excluded: chain c residue 202 ASP Chi-restraints excluded: chain c residue 207 HIS Chi-restraints excluded: chain c residue 210 VAL Chi-restraints excluded: chain c residue 245 SER Chi-restraints excluded: chain c residue 289 THR Chi-restraints excluded: chain c residue 329 ASP Chi-restraints excluded: chain d residue 10 THR Chi-restraints excluded: chain d residue 102 VAL Chi-restraints excluded: chain d residue 187 ILE Chi-restraints excluded: chain d residue 282 VAL Chi-restraints excluded: chain d residue 283 THR Chi-restraints excluded: chain d residue 315 LEU Chi-restraints excluded: chain e residue 59 ASP Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 154 ASN Chi-restraints excluded: chain e residue 341 LYS Chi-restraints excluded: chain e residue 357 THR Chi-restraints excluded: chain e residue 383 TYR Chi-restraints excluded: chain e residue 471 ASP Chi-restraints excluded: chain e residue 517 VAL Chi-restraints excluded: chain e residue 520 VAL Chi-restraints excluded: chain e residue 595 CYS Chi-restraints excluded: chain e residue 597 VAL Chi-restraints excluded: chain e residue 734 GLN Chi-restraints excluded: chain f residue 131 THR Chi-restraints excluded: chain f residue 134 ASP Chi-restraints excluded: chain f residue 139 SER Chi-restraints excluded: chain f residue 239 THR Chi-restraints excluded: chain f residue 258 LEU Chi-restraints excluded: chain f residue 441 ASP Chi-restraints excluded: chain f residue 443 VAL Chi-restraints excluded: chain f residue 458 VAL Chi-restraints excluded: chain f residue 477 LEU Chi-restraints excluded: chain f residue 483 SER Chi-restraints excluded: chain f residue 568 CYS Chi-restraints excluded: chain f residue 606 VAL Chi-restraints excluded: chain f residue 689 ASN Chi-restraints excluded: chain f residue 695 ASP Chi-restraints excluded: chain h residue 10 VAL Chi-restraints excluded: chain h residue 21 SER Chi-restraints excluded: chain h residue 113 SER Chi-restraints excluded: chain i residue 9 VAL Chi-restraints excluded: chain i residue 34 LYS Chi-restraints excluded: chain i residue 56 VAL Chi-restraints excluded: chain j residue 29 THR Chi-restraints excluded: chain j residue 64 ASP Chi-restraints excluded: chain j residue 86 LEU Chi-restraints excluded: chain j residue 120 ASP Chi-restraints excluded: chain j residue 128 SER Chi-restraints excluded: chain j residue 146 LYS Chi-restraints excluded: chain j residue 155 THR Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain m residue 24 LEU Chi-restraints excluded: chain m residue 55 PHE Chi-restraints excluded: chain m residue 63 THR Chi-restraints excluded: chain m residue 80 ASN Chi-restraints excluded: chain n residue 5 VAL Chi-restraints excluded: chain n residue 23 SER Chi-restraints excluded: chain n residue 109 THR Chi-restraints excluded: chain q residue 9 VAL Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 172 GLN Chi-restraints excluded: chain q residue 174 VAL Chi-restraints excluded: chain q residue 190 TYR Chi-restraints excluded: chain q residue 231 LYS Chi-restraints excluded: chain r residue 54 THR Chi-restraints excluded: chain r residue 182 LEU Chi-restraints excluded: chain r residue 231 LYS Chi-restraints excluded: chain s residue 100 SER Chi-restraints excluded: chain s residue 174 VAL Chi-restraints excluded: chain s residue 259 PHE Chi-restraints excluded: chain t residue 12 ASP Chi-restraints excluded: chain t residue 197 ILE Chi-restraints excluded: chain t residue 209 TYR Chi-restraints excluded: chain t residue 279 LYS Chi-restraints excluded: chain t residue 283 THR Chi-restraints excluded: chain u residue 90 PHE Chi-restraints excluded: chain u residue 122 SER Chi-restraints excluded: chain u residue 147 LEU Chi-restraints excluded: chain u residue 166 LEU Chi-restraints excluded: chain u residue 207 HIS Chi-restraints excluded: chain u residue 210 VAL Chi-restraints excluded: chain u residue 283 THR Chi-restraints excluded: chain u residue 289 THR Chi-restraints excluded: chain v residue 187 ILE Chi-restraints excluded: chain v residue 203 LEU Chi-restraints excluded: chain v residue 245 SER Chi-restraints excluded: chain v residue 283 THR Chi-restraints excluded: chain v residue 326 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 1175 optimal weight: 20.0000 chunk 137 optimal weight: 0.7980 chunk 694 optimal weight: 8.9990 chunk 890 optimal weight: 0.1980 chunk 689 optimal weight: 30.0000 chunk 1026 optimal weight: 3.9990 chunk 680 optimal weight: 20.0000 chunk 1214 optimal weight: 9.9990 chunk 760 optimal weight: 20.0000 chunk 740 optimal weight: 20.0000 chunk 560 optimal weight: 4.9990 overall best weight: 3.7986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 19 ASN ** B 276 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 22 ASN L 117 GLN 2 34 GLN ** 3 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 316 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 263 ASN G 19 ASN G 192 ASN H 137 GLN V 3 GLN ** V 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 297 HIS ** c 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 137 GLN e 19 ASN e 224 ASN e 508 ASN e 644 ASN f 475 ASN n 117 GLN q 191 GLN r 57 GLN s 6 ASN ** s 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 297 HIS Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7620 moved from start: 0.4637 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.056 151014 Z= 0.346 Angle : 0.726 13.395 214395 Z= 0.319 Chirality : 0.049 1.298 18408 Planarity : 0.006 0.053 27915 Dihedral : 19.274 117.202 26068 Min Nonbonded Distance : 2.022 Molprobity Statistics. All-atom Clashscore : 18.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.18 % Favored : 95.82 % Rotamer: Outliers : 4.06 % Allowed : 19.12 % Favored : 76.82 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 1.04 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.02 (0.07), residues: 12786 helix: 0.86 (0.06), residues: 7542 sheet: -2.28 (0.19), residues: 600 loop : -0.98 (0.09), residues: 4644 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP t 13 HIS 0.029 0.002 HIS u 307 PHE 0.049 0.002 PHE b 148 TYR 0.020 0.002 TYR B 721 ARG 0.012 0.001 ARG E 5 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25572 Ramachandran restraints generated. 12786 Oldfield, 0 Emsley, 12786 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25572 Ramachandran restraints generated. 12786 Oldfield, 0 Emsley, 12786 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1296 residues out of total 10017 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 407 poor density : 889 time to evaluate : 8.852 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 96 ARG cc_start: 0.7710 (OUTLIER) cc_final: 0.7241 (ttm170) REVERT: A 595 CYS cc_start: 0.8850 (OUTLIER) cc_final: 0.8469 (m) REVERT: B 256 THR cc_start: 0.7746 (p) cc_final: 0.7452 (m) REVERT: E 34 LYS cc_start: 0.7914 (OUTLIER) cc_final: 0.7413 (mtpm) REVERT: L 39 ARG cc_start: 0.7972 (OUTLIER) cc_final: 0.7595 (mmt90) REVERT: L 123 GLU cc_start: 0.7860 (OUTLIER) cc_final: 0.7370 (mp0) REVERT: 1 231 LYS cc_start: 0.6566 (mmmt) cc_final: 0.6225 (mtmp) REVERT: 1 267 TYR cc_start: 0.7203 (m-80) cc_final: 0.6959 (m-80) REVERT: 2 182 LEU cc_start: 0.6452 (OUTLIER) cc_final: 0.6149 (tp) REVERT: 3 39 MET cc_start: 0.6297 (OUTLIER) cc_final: 0.6051 (ttm) REVERT: 3 209 TYR cc_start: 0.4200 (OUTLIER) cc_final: 0.3277 (m-10) REVERT: 3 220 TRP cc_start: 0.6286 (OUTLIER) cc_final: 0.5864 (t-100) REVERT: 3 231 LYS cc_start: 0.7540 (OUTLIER) cc_final: 0.7097 (mtpt) REVERT: 3 334 GLU cc_start: 0.6417 (OUTLIER) cc_final: 0.5951 (mp0) REVERT: 4 96 HIS cc_start: 0.1609 (OUTLIER) cc_final: 0.0922 (m-70) REVERT: 4 209 TYR cc_start: 0.2562 (OUTLIER) cc_final: 0.0962 (t80) REVERT: 4 288 ASP cc_start: 0.3343 (OUTLIER) cc_final: 0.2876 (m-30) REVERT: 5 37 LEU cc_start: 0.1768 (pp) cc_final: 0.1141 (tp) REVERT: 5 85 ASP cc_start: 0.0738 (OUTLIER) cc_final: -0.0191 (m-30) REVERT: 5 166 LEU cc_start: 0.3551 (OUTLIER) cc_final: 0.3080 (mm) REVERT: 5 235 ILE cc_start: 0.2797 (mt) cc_final: 0.2566 (mp) REVERT: 5 259 PHE cc_start: 0.2949 (OUTLIER) cc_final: 0.2280 (t80) REVERT: G 471 ASP cc_start: 0.8205 (OUTLIER) cc_final: 0.7939 (m-30) REVERT: G 595 CYS cc_start: 0.8852 (OUTLIER) cc_final: 0.8527 (m) REVERT: H 631 LEU cc_start: 0.9072 (OUTLIER) cc_final: 0.8852 (tp) REVERT: O 136 LYS cc_start: 0.7691 (OUTLIER) cc_final: 0.7403 (mtmp) REVERT: Q 15 GLU cc_start: 0.7865 (OUTLIER) cc_final: 0.7421 (pm20) REVERT: U 55 PHE cc_start: 0.7791 (OUTLIER) cc_final: 0.6674 (m-10) REVERT: Y 163 TRP cc_start: 0.4233 (m100) cc_final: 0.3970 (m100) REVERT: Z 155 LEU cc_start: 0.6757 (OUTLIER) cc_final: 0.6191 (mt) REVERT: Z 182 LEU cc_start: 0.6072 (OUTLIER) cc_final: 0.5785 (tp) REVERT: Z 190 TYR cc_start: 0.6955 (OUTLIER) cc_final: 0.4361 (t80) REVERT: Z 209 TYR cc_start: 0.5804 (OUTLIER) cc_final: 0.5528 (t80) REVERT: a 2 GLN cc_start: 0.7846 (OUTLIER) cc_final: 0.6605 (tm-30) REVERT: a 334 GLU cc_start: 0.6534 (OUTLIER) cc_final: 0.5438 (mp0) REVERT: b 209 TYR cc_start: 0.2859 (OUTLIER) cc_final: 0.1435 (t80) REVERT: c 37 LEU cc_start: 0.2424 (pp) cc_final: 0.1764 (tp) REVERT: c 136 LYS cc_start: 0.5742 (mmtm) cc_final: 0.5279 (tptp) REVERT: c 166 LEU cc_start: 0.3654 (OUTLIER) cc_final: 0.2907 (mm) REVERT: c 207 HIS cc_start: 0.4426 (OUTLIER) cc_final: 0.4180 (m-70) REVERT: d 14 TRP cc_start: 0.5221 (p90) cc_final: 0.4400 (p90) REVERT: d 103 LEU cc_start: 0.6774 (tp) cc_final: 0.6201 (mp) REVERT: e 243 ILE cc_start: 0.6517 (OUTLIER) cc_final: 0.6307 (mm) REVERT: e 471 ASP cc_start: 0.8135 (OUTLIER) cc_final: 0.7705 (m-30) REVERT: e 595 CYS cc_start: 0.8877 (OUTLIER) cc_final: 0.8338 (m) REVERT: e 734 GLN cc_start: 0.8756 (OUTLIER) cc_final: 0.7611 (tm-30) REVERT: f 568 CYS cc_start: 0.8759 (OUTLIER) cc_final: 0.8193 (m) REVERT: i 34 LYS cc_start: 0.7797 (OUTLIER) cc_final: 0.7175 (mtpm) REVERT: j 54 GLU cc_start: 0.6788 (OUTLIER) cc_final: 0.6334 (tp30) REVERT: n 68 LEU cc_start: 0.9436 (OUTLIER) cc_final: 0.9179 (mt) REVERT: r 182 LEU cc_start: 0.5991 (OUTLIER) cc_final: 0.5650 (tp) REVERT: s 134 ASP cc_start: 0.5728 (t70) cc_final: 0.5468 (t0) REVERT: t 209 TYR cc_start: 0.2426 (OUTLIER) cc_final: 0.1032 (t80) REVERT: t 279 LYS cc_start: 0.3488 (OUTLIER) cc_final: 0.3052 (mmtm) REVERT: t 316 GLN cc_start: 0.7422 (mm-40) cc_final: 0.7207 (mp10) REVERT: u 59 MET cc_start: 0.3146 (tpp) cc_final: 0.2534 (mpp) REVERT: u 137 GLN cc_start: 0.4054 (OUTLIER) cc_final: 0.3288 (pm20) REVERT: u 144 HIS cc_start: 0.4007 (OUTLIER) cc_final: 0.3555 (m90) REVERT: u 166 LEU cc_start: 0.3717 (OUTLIER) cc_final: 0.3219 (mm) outliers start: 407 outliers final: 222 residues processed: 1198 average time/residue: 1.7552 time to fit residues: 3222.1879 Evaluate side-chains 1094 residues out of total 10017 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 268 poor density : 826 time to evaluate : 8.765 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 THR Chi-restraints excluded: chain A residue 59 ASP Chi-restraints excluded: chain A residue 62 THR Chi-restraints excluded: chain A residue 96 ARG Chi-restraints excluded: chain A residue 154 ASN Chi-restraints excluded: chain A residue 171 LEU Chi-restraints excluded: chain A residue 257 ASP Chi-restraints excluded: chain A residue 260 LEU Chi-restraints excluded: chain A residue 341 LYS Chi-restraints excluded: chain A residue 357 THR Chi-restraints excluded: chain A residue 517 VAL Chi-restraints excluded: chain A residue 595 CYS Chi-restraints excluded: chain A residue 597 VAL Chi-restraints excluded: chain B residue 56 ILE Chi-restraints excluded: chain B residue 131 THR Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain B residue 239 THR Chi-restraints excluded: chain B residue 276 HIS Chi-restraints excluded: chain B residue 297 ILE Chi-restraints excluded: chain B residue 441 ASP Chi-restraints excluded: chain B residue 443 VAL Chi-restraints excluded: chain B residue 458 VAL Chi-restraints excluded: chain B residue 540 ASP Chi-restraints excluded: chain B residue 577 TYR Chi-restraints excluded: chain B residue 606 VAL Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain D residue 8 THR Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain D residue 113 SER Chi-restraints excluded: chain D residue 134 THR Chi-restraints excluded: chain E residue 9 VAL Chi-restraints excluded: chain E residue 34 LYS Chi-restraints excluded: chain E residue 56 VAL Chi-restraints excluded: chain F residue 29 THR Chi-restraints excluded: chain F residue 54 GLU Chi-restraints excluded: chain F residue 64 ASP Chi-restraints excluded: chain F residue 85 SER Chi-restraints excluded: chain F residue 128 SER Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 22 ASN Chi-restraints excluded: chain L residue 23 SER Chi-restraints excluded: chain L residue 39 ARG Chi-restraints excluded: chain L residue 57 LEU Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain L residue 123 GLU Chi-restraints excluded: chain L residue 157 LYS Chi-restraints excluded: chain M residue 4 THR Chi-restraints excluded: chain M residue 11 LEU Chi-restraints excluded: chain 1 residue 9 VAL Chi-restraints excluded: chain 1 residue 95 VAL Chi-restraints excluded: chain 1 residue 190 TYR Chi-restraints excluded: chain 1 residue 208 VAL Chi-restraints excluded: chain 1 residue 282 VAL Chi-restraints excluded: chain 2 residue 54 THR Chi-restraints excluded: chain 2 residue 58 SER Chi-restraints excluded: chain 2 residue 75 LEU Chi-restraints excluded: chain 2 residue 182 LEU Chi-restraints excluded: chain 2 residue 190 TYR Chi-restraints excluded: chain 2 residue 231 LYS Chi-restraints excluded: chain 2 residue 290 VAL Chi-restraints excluded: chain 3 residue 39 MET Chi-restraints excluded: chain 3 residue 65 ILE Chi-restraints excluded: chain 3 residue 100 SER Chi-restraints excluded: chain 3 residue 108 LEU Chi-restraints excluded: chain 3 residue 174 VAL Chi-restraints excluded: chain 3 residue 208 VAL Chi-restraints excluded: chain 3 residue 209 TYR Chi-restraints excluded: chain 3 residue 220 TRP Chi-restraints excluded: chain 3 residue 231 LYS Chi-restraints excluded: chain 3 residue 249 ILE Chi-restraints excluded: chain 3 residue 259 PHE Chi-restraints excluded: chain 3 residue 280 LEU Chi-restraints excluded: chain 3 residue 334 GLU Chi-restraints excluded: chain 4 residue 96 HIS Chi-restraints excluded: chain 4 residue 197 ILE Chi-restraints excluded: chain 4 residue 209 TYR Chi-restraints excluded: chain 4 residue 288 ASP Chi-restraints excluded: chain 4 residue 315 LEU Chi-restraints excluded: chain 5 residue 28 ILE Chi-restraints excluded: chain 5 residue 85 ASP Chi-restraints excluded: chain 5 residue 90 PHE Chi-restraints excluded: chain 5 residue 166 LEU Chi-restraints excluded: chain 5 residue 207 HIS Chi-restraints excluded: chain 5 residue 210 VAL Chi-restraints excluded: chain 5 residue 237 SER Chi-restraints excluded: chain 5 residue 245 SER Chi-restraints excluded: chain 5 residue 246 LEU Chi-restraints excluded: chain 5 residue 259 PHE Chi-restraints excluded: chain 5 residue 283 THR Chi-restraints excluded: chain 5 residue 289 THR Chi-restraints excluded: chain 6 residue 27 PHE Chi-restraints excluded: chain 6 residue 151 VAL Chi-restraints excluded: chain 6 residue 155 LEU Chi-restraints excluded: chain 6 residue 203 LEU Chi-restraints excluded: chain 6 residue 245 SER Chi-restraints excluded: chain 6 residue 265 LEU Chi-restraints excluded: chain 6 residue 282 VAL Chi-restraints excluded: chain G residue 62 THR Chi-restraints excluded: chain G residue 154 ASN Chi-restraints excluded: chain G residue 357 THR Chi-restraints excluded: chain G residue 471 ASP Chi-restraints excluded: chain G residue 517 VAL Chi-restraints excluded: chain G residue 595 CYS Chi-restraints excluded: chain G residue 597 VAL Chi-restraints excluded: chain G residue 667 SER Chi-restraints excluded: chain H residue 131 THR Chi-restraints excluded: chain H residue 137 GLN Chi-restraints excluded: chain H residue 239 THR Chi-restraints excluded: chain H residue 283 ILE Chi-restraints excluded: chain H residue 352 MET Chi-restraints excluded: chain H residue 441 ASP Chi-restraints excluded: chain H residue 443 VAL Chi-restraints excluded: chain H residue 477 LEU Chi-restraints excluded: chain H residue 577 TYR Chi-restraints excluded: chain H residue 606 VAL Chi-restraints excluded: chain H residue 631 LEU Chi-restraints excluded: chain H residue 689 ASN Chi-restraints excluded: chain H residue 695 ASP Chi-restraints excluded: chain N residue 23 LEU Chi-restraints excluded: chain O residue 10 VAL Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 113 SER Chi-restraints excluded: chain O residue 136 LYS Chi-restraints excluded: chain Q residue 9 VAL Chi-restraints excluded: chain Q residue 15 GLU Chi-restraints excluded: chain Q residue 37 VAL Chi-restraints excluded: chain Q residue 56 VAL Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 48 GLN Chi-restraints excluded: chain R residue 64 ASP Chi-restraints excluded: chain R residue 85 SER Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 128 SER Chi-restraints excluded: chain R residue 155 THR Chi-restraints excluded: chain T residue 9 SER Chi-restraints excluded: chain T residue 37 LEU Chi-restraints excluded: chain U residue 46 LEU Chi-restraints excluded: chain U residue 55 PHE Chi-restraints excluded: chain V residue 5 VAL Chi-restraints excluded: chain V residue 109 THR Chi-restraints excluded: chain W residue 11 LEU Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 9 VAL Chi-restraints excluded: chain Y residue 95 VAL Chi-restraints excluded: chain Y residue 174 VAL Chi-restraints excluded: chain Y residue 190 TYR Chi-restraints excluded: chain Y residue 232 LYS Chi-restraints excluded: chain Y residue 251 LEU Chi-restraints excluded: chain Z residue 54 THR Chi-restraints excluded: chain Z residue 57 GLN Chi-restraints excluded: chain Z residue 58 SER Chi-restraints excluded: chain Z residue 75 LEU Chi-restraints excluded: chain Z residue 134 ASP Chi-restraints excluded: chain Z residue 155 LEU Chi-restraints excluded: chain Z residue 182 LEU Chi-restraints excluded: chain Z residue 190 TYR Chi-restraints excluded: chain Z residue 209 TYR Chi-restraints excluded: chain Z residue 290 VAL Chi-restraints excluded: chain a residue 2 GLN Chi-restraints excluded: chain a residue 100 SER Chi-restraints excluded: chain a residue 102 VAL Chi-restraints excluded: chain a residue 174 VAL Chi-restraints excluded: chain a residue 259 PHE Chi-restraints excluded: chain a residue 334 GLU Chi-restraints excluded: chain b residue 83 VAL Chi-restraints excluded: chain b residue 197 ILE Chi-restraints excluded: chain b residue 209 TYR Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 326 MET Chi-restraints excluded: chain b residue 338 SER Chi-restraints excluded: chain c residue 77 VAL Chi-restraints excluded: chain c residue 90 PHE Chi-restraints excluded: chain c residue 138 LEU Chi-restraints excluded: chain c residue 147 LEU Chi-restraints excluded: chain c residue 166 LEU Chi-restraints excluded: chain c residue 207 HIS Chi-restraints excluded: chain c residue 210 VAL Chi-restraints excluded: chain c residue 221 HIS Chi-restraints excluded: chain c residue 245 SER Chi-restraints excluded: chain c residue 289 THR Chi-restraints excluded: chain c residue 329 ASP Chi-restraints excluded: chain d residue 10 THR Chi-restraints excluded: chain d residue 27 PHE Chi-restraints excluded: chain d residue 187 ILE Chi-restraints excluded: chain d residue 282 VAL Chi-restraints excluded: chain d residue 283 THR Chi-restraints excluded: chain d residue 329 ASP Chi-restraints excluded: chain e residue 59 ASP Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 154 ASN Chi-restraints excluded: chain e residue 243 ILE Chi-restraints excluded: chain e residue 341 LYS Chi-restraints excluded: chain e residue 357 THR Chi-restraints excluded: chain e residue 471 ASP Chi-restraints excluded: chain e residue 517 VAL Chi-restraints excluded: chain e residue 520 VAL Chi-restraints excluded: chain e residue 595 CYS Chi-restraints excluded: chain e residue 597 VAL Chi-restraints excluded: chain e residue 734 GLN Chi-restraints excluded: chain f residue 56 ILE Chi-restraints excluded: chain f residue 79 GLN Chi-restraints excluded: chain f residue 127 ILE Chi-restraints excluded: chain f residue 131 THR Chi-restraints excluded: chain f residue 134 ASP Chi-restraints excluded: chain f residue 139 SER Chi-restraints excluded: chain f residue 239 THR Chi-restraints excluded: chain f residue 258 LEU Chi-restraints excluded: chain f residue 441 ASP Chi-restraints excluded: chain f residue 443 VAL Chi-restraints excluded: chain f residue 458 VAL Chi-restraints excluded: chain f residue 477 LEU Chi-restraints excluded: chain f residue 489 SER Chi-restraints excluded: chain f residue 568 CYS Chi-restraints excluded: chain f residue 577 TYR Chi-restraints excluded: chain f residue 606 VAL Chi-restraints excluded: chain f residue 689 ASN Chi-restraints excluded: chain f residue 695 ASP Chi-restraints excluded: chain h residue 10 VAL Chi-restraints excluded: chain h residue 21 SER Chi-restraints excluded: chain h residue 113 SER Chi-restraints excluded: chain i residue 9 VAL Chi-restraints excluded: chain i residue 34 LYS Chi-restraints excluded: chain i residue 56 VAL Chi-restraints excluded: chain j residue 29 THR Chi-restraints excluded: chain j residue 54 GLU Chi-restraints excluded: chain j residue 64 ASP Chi-restraints excluded: chain j residue 146 LYS Chi-restraints excluded: chain j residue 155 THR Chi-restraints excluded: chain m residue 24 LEU Chi-restraints excluded: chain m residue 80 ASN Chi-restraints excluded: chain n residue 5 VAL Chi-restraints excluded: chain n residue 23 SER Chi-restraints excluded: chain n residue 68 LEU Chi-restraints excluded: chain n residue 71 THR Chi-restraints excluded: chain n residue 109 THR Chi-restraints excluded: chain o residue 11 LEU Chi-restraints excluded: chain q residue 9 VAL Chi-restraints excluded: chain q residue 171 SER Chi-restraints excluded: chain q residue 174 VAL Chi-restraints excluded: chain q residue 190 TYR Chi-restraints excluded: chain q residue 208 VAL Chi-restraints excluded: chain q residue 231 LYS Chi-restraints excluded: chain r residue 58 SER Chi-restraints excluded: chain r residue 182 LEU Chi-restraints excluded: chain s residue 100 SER Chi-restraints excluded: chain s residue 174 VAL Chi-restraints excluded: chain s residue 259 PHE Chi-restraints excluded: chain t residue 12 ASP Chi-restraints excluded: chain t residue 197 ILE Chi-restraints excluded: chain t residue 209 TYR Chi-restraints excluded: chain t residue 279 LYS Chi-restraints excluded: chain t residue 283 THR Chi-restraints excluded: chain u residue 77 VAL Chi-restraints excluded: chain u residue 90 PHE Chi-restraints excluded: chain u residue 122 SER Chi-restraints excluded: chain u residue 137 GLN Chi-restraints excluded: chain u residue 144 HIS Chi-restraints excluded: chain u residue 147 LEU Chi-restraints excluded: chain u residue 166 LEU Chi-restraints excluded: chain u residue 207 HIS Chi-restraints excluded: chain u residue 210 VAL Chi-restraints excluded: chain u residue 283 THR Chi-restraints excluded: chain u residue 289 THR Chi-restraints excluded: chain v residue 10 THR Chi-restraints excluded: chain v residue 155 LEU Chi-restraints excluded: chain v residue 203 LEU Chi-restraints excluded: chain v residue 245 SER Chi-restraints excluded: chain v residue 283 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 751 optimal weight: 20.0000 chunk 484 optimal weight: 0.8980 chunk 725 optimal weight: 20.0000 chunk 365 optimal weight: 2.9990 chunk 238 optimal weight: 9.9990 chunk 235 optimal weight: 9.9990 chunk 772 optimal weight: 20.0000 chunk 827 optimal weight: 9.9990 chunk 600 optimal weight: 10.0000 chunk 113 optimal weight: 0.9980 chunk 954 optimal weight: 3.9990 overall best weight: 3.7786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 19 ASN B 206 HIS ** B 276 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 22 ASN L 117 GLN 3 6 ASN ** 3 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 2 GLN ** 4 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 2 GLN ** 6 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 297 HIS G 19 ASN G 192 ASN V 3 GLN ** V 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 137 GLN e 19 ASN e 508 ASN e 644 ASN f 475 ASN f 603 GLN n 44 ASN n 117 GLN r 57 GLN s 6 ASN ** s 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7619 moved from start: 0.4845 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.070 151014 Z= 0.341 Angle : 0.713 12.956 214395 Z= 0.315 Chirality : 0.049 1.233 18408 Planarity : 0.006 0.054 27915 Dihedral : 19.240 115.581 26068 Min Nonbonded Distance : 1.857 Molprobity Statistics. All-atom Clashscore : 18.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.95 % Favored : 96.05 % Rotamer: Outliers : 4.05 % Allowed : 19.49 % Favored : 76.46 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 1.04 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.00 (0.07), residues: 12786 helix: 0.85 (0.06), residues: 7533 sheet: -2.31 (0.19), residues: 600 loop : -0.99 (0.09), residues: 4653 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP t 13 HIS 0.042 0.002 HIS u 96 PHE 0.047 0.002 PHE b 148 TYR 0.022 0.002 TYR q 258 ARG 0.013 0.001 ARG A 36 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25572 Ramachandran restraints generated. 12786 Oldfield, 0 Emsley, 12786 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25572 Ramachandran restraints generated. 12786 Oldfield, 0 Emsley, 12786 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1288 residues out of total 10017 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 406 poor density : 882 time to evaluate : 8.970 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 43 LYS cc_start: 0.8438 (OUTLIER) cc_final: 0.8163 (mppt) REVERT: A 96 ARG cc_start: 0.7701 (OUTLIER) cc_final: 0.7180 (ttm170) REVERT: A 595 CYS cc_start: 0.8879 (OUTLIER) cc_final: 0.8487 (m) REVERT: B 256 THR cc_start: 0.7721 (p) cc_final: 0.7411 (m) REVERT: E 34 LYS cc_start: 0.7907 (OUTLIER) cc_final: 0.7420 (mtpm) REVERT: F 54 GLU cc_start: 0.6786 (OUTLIER) cc_final: 0.6328 (tp30) REVERT: L 39 ARG cc_start: 0.7963 (OUTLIER) cc_final: 0.7592 (mmt90) REVERT: L 123 GLU cc_start: 0.7842 (OUTLIER) cc_final: 0.7354 (mp0) REVERT: 1 126 LYS cc_start: 0.7276 (OUTLIER) cc_final: 0.7066 (pttm) REVERT: 1 231 LYS cc_start: 0.6576 (mmmt) cc_final: 0.6218 (mtmp) REVERT: 2 182 LEU cc_start: 0.6505 (OUTLIER) cc_final: 0.6201 (tp) REVERT: 3 39 MET cc_start: 0.6357 (OUTLIER) cc_final: 0.6125 (ttm) REVERT: 3 209 TYR cc_start: 0.4294 (OUTLIER) cc_final: 0.3393 (m-10) REVERT: 3 220 TRP cc_start: 0.6369 (OUTLIER) cc_final: 0.5942 (t-100) REVERT: 3 231 LYS cc_start: 0.7542 (OUTLIER) cc_final: 0.7112 (mtpt) REVERT: 3 334 GLU cc_start: 0.6399 (OUTLIER) cc_final: 0.5868 (mp0) REVERT: 4 177 VAL cc_start: 0.2843 (t) cc_final: 0.2599 (t) REVERT: 4 209 TYR cc_start: 0.2529 (OUTLIER) cc_final: 0.0828 (t80) REVERT: 4 288 ASP cc_start: 0.3233 (OUTLIER) cc_final: 0.2993 (m-30) REVERT: 5 37 LEU cc_start: 0.1976 (pp) cc_final: 0.1354 (tp) REVERT: 5 85 ASP cc_start: 0.0884 (OUTLIER) cc_final: -0.0001 (m-30) REVERT: 5 166 LEU cc_start: 0.3856 (OUTLIER) cc_final: 0.3372 (mm) REVERT: 5 259 PHE cc_start: 0.3015 (OUTLIER) cc_final: 0.2424 (t80) REVERT: 5 316 GLN cc_start: 0.1647 (OUTLIER) cc_final: 0.0755 (mp-120) REVERT: G 471 ASP cc_start: 0.8223 (OUTLIER) cc_final: 0.7935 (m-30) REVERT: G 595 CYS cc_start: 0.8819 (OUTLIER) cc_final: 0.8484 (m) REVERT: G 756 LEU cc_start: 0.9369 (OUTLIER) cc_final: 0.9100 (mp) REVERT: O 136 LYS cc_start: 0.7678 (OUTLIER) cc_final: 0.7358 (mtmp) REVERT: Q 15 GLU cc_start: 0.7862 (OUTLIER) cc_final: 0.7411 (pm20) REVERT: R 153 GLU cc_start: 0.6624 (tp30) cc_final: 0.6384 (tp30) REVERT: Y 113 ARG cc_start: 0.6206 (tpt90) cc_final: 0.5825 (tmt-80) REVERT: Y 163 TRP cc_start: 0.4122 (m100) cc_final: 0.3866 (m100) REVERT: Y 307 HIS cc_start: 0.6558 (OUTLIER) cc_final: 0.6288 (m-70) REVERT: Z 155 LEU cc_start: 0.6724 (OUTLIER) cc_final: 0.6162 (mt) REVERT: Z 175 ARG cc_start: 0.6128 (ptm160) cc_final: 0.5918 (ptm160) REVERT: Z 182 LEU cc_start: 0.6123 (OUTLIER) cc_final: 0.5867 (tp) REVERT: Z 209 TYR cc_start: 0.5860 (OUTLIER) cc_final: 0.5611 (t80) REVERT: a 2 GLN cc_start: 0.7775 (OUTLIER) cc_final: 0.6532 (tm-30) REVERT: a 334 GLU cc_start: 0.6531 (OUTLIER) cc_final: 0.5437 (mp0) REVERT: b 209 TYR cc_start: 0.2520 (OUTLIER) cc_final: 0.1123 (t80) REVERT: c 37 LEU cc_start: 0.2230 (pp) cc_final: 0.1717 (tp) REVERT: c 136 LYS cc_start: 0.5884 (mmtm) cc_final: 0.5316 (tptp) REVERT: c 166 LEU cc_start: 0.3535 (OUTLIER) cc_final: 0.2946 (mm) REVERT: c 259 PHE cc_start: 0.2320 (OUTLIER) cc_final: 0.1758 (t80) REVERT: d 14 TRP cc_start: 0.5093 (p90) cc_final: 0.4271 (p90) REVERT: d 103 LEU cc_start: 0.6690 (tp) cc_final: 0.6176 (mp) REVERT: e 243 ILE cc_start: 0.6557 (OUTLIER) cc_final: 0.6308 (mm) REVERT: e 383 TYR cc_start: 0.9164 (OUTLIER) cc_final: 0.8924 (p90) REVERT: e 471 ASP cc_start: 0.8098 (OUTLIER) cc_final: 0.7673 (m-30) REVERT: e 595 CYS cc_start: 0.8882 (OUTLIER) cc_final: 0.8357 (m) REVERT: e 734 GLN cc_start: 0.8743 (OUTLIER) cc_final: 0.7562 (tm-30) REVERT: f 256 THR cc_start: 0.7616 (p) cc_final: 0.7299 (m) REVERT: f 568 CYS cc_start: 0.8747 (OUTLIER) cc_final: 0.8181 (m) REVERT: i 34 LYS cc_start: 0.7733 (OUTLIER) cc_final: 0.7153 (mtpm) REVERT: j 54 GLU cc_start: 0.6792 (OUTLIER) cc_final: 0.6338 (tp30) REVERT: n 68 LEU cc_start: 0.9429 (OUTLIER) cc_final: 0.9158 (mt) REVERT: q 59 MET cc_start: 0.7110 (OUTLIER) cc_final: 0.6760 (mpt) REVERT: r 155 LEU cc_start: 0.6836 (mt) cc_final: 0.6272 (mt) REVERT: r 182 LEU cc_start: 0.6062 (OUTLIER) cc_final: 0.5688 (tp) REVERT: r 207 HIS cc_start: 0.6310 (OUTLIER) cc_final: 0.5719 (m170) REVERT: s 134 ASP cc_start: 0.5637 (t70) cc_final: 0.5390 (t0) REVERT: s 334 GLU cc_start: 0.6700 (OUTLIER) cc_final: 0.6483 (mp0) REVERT: t 209 TYR cc_start: 0.2364 (OUTLIER) cc_final: 0.0893 (t80) REVERT: t 221 HIS cc_start: 0.1910 (OUTLIER) cc_final: 0.1629 (t-90) REVERT: t 242 LEU cc_start: 0.4547 (OUTLIER) cc_final: 0.4241 (pt) REVERT: t 279 LYS cc_start: 0.3581 (OUTLIER) cc_final: 0.3250 (mmtm) REVERT: u 59 MET cc_start: 0.2909 (tpp) cc_final: 0.2357 (mpp) REVERT: u 144 HIS cc_start: 0.4063 (OUTLIER) cc_final: 0.3583 (m90) outliers start: 406 outliers final: 243 residues processed: 1188 average time/residue: 1.7491 time to fit residues: 3186.5052 Evaluate side-chains 1121 residues out of total 10017 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 295 poor density : 826 time to evaluate : 8.616 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 THR Chi-restraints excluded: chain A residue 43 LYS Chi-restraints excluded: chain A residue 59 ASP Chi-restraints excluded: chain A residue 62 THR Chi-restraints excluded: chain A residue 96 ARG Chi-restraints excluded: chain A residue 154 ASN Chi-restraints excluded: chain A residue 171 LEU Chi-restraints excluded: chain A residue 260 LEU Chi-restraints excluded: chain A residue 341 LYS Chi-restraints excluded: chain A residue 357 THR Chi-restraints excluded: chain A residue 517 VAL Chi-restraints excluded: chain A residue 595 CYS Chi-restraints excluded: chain A residue 597 VAL Chi-restraints excluded: chain B residue 56 ILE Chi-restraints excluded: chain B residue 131 THR Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain B residue 165 LEU Chi-restraints excluded: chain B residue 239 THR Chi-restraints excluded: chain B residue 276 HIS Chi-restraints excluded: chain B residue 297 ILE Chi-restraints excluded: chain B residue 441 ASP Chi-restraints excluded: chain B residue 443 VAL Chi-restraints excluded: chain B residue 458 VAL Chi-restraints excluded: chain B residue 540 ASP Chi-restraints excluded: chain B residue 577 TYR Chi-restraints excluded: chain B residue 606 VAL Chi-restraints excluded: chain B residue 695 ASP Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain D residue 8 THR Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain D residue 113 SER Chi-restraints excluded: chain D residue 134 THR Chi-restraints excluded: chain E residue 9 VAL Chi-restraints excluded: chain E residue 34 LYS Chi-restraints excluded: chain E residue 37 VAL Chi-restraints excluded: chain E residue 56 VAL Chi-restraints excluded: chain F residue 29 THR Chi-restraints excluded: chain F residue 54 GLU Chi-restraints excluded: chain F residue 64 ASP Chi-restraints excluded: chain F residue 85 SER Chi-restraints excluded: chain F residue 86 LEU Chi-restraints excluded: chain F residue 128 SER Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 22 ASN Chi-restraints excluded: chain L residue 39 ARG Chi-restraints excluded: chain L residue 57 LEU Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain L residue 114 ASN Chi-restraints excluded: chain L residue 123 GLU Chi-restraints excluded: chain M residue 4 THR Chi-restraints excluded: chain M residue 11 LEU Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 9 VAL Chi-restraints excluded: chain 1 residue 95 VAL Chi-restraints excluded: chain 1 residue 126 LYS Chi-restraints excluded: chain 1 residue 208 VAL Chi-restraints excluded: chain 2 residue 54 THR Chi-restraints excluded: chain 2 residue 58 SER Chi-restraints excluded: chain 2 residue 75 LEU Chi-restraints excluded: chain 2 residue 182 LEU Chi-restraints excluded: chain 2 residue 190 TYR Chi-restraints excluded: chain 2 residue 231 LYS Chi-restraints excluded: chain 2 residue 290 VAL Chi-restraints excluded: chain 3 residue 39 MET Chi-restraints excluded: chain 3 residue 65 ILE Chi-restraints excluded: chain 3 residue 100 SER Chi-restraints excluded: chain 3 residue 108 LEU Chi-restraints excluded: chain 3 residue 174 VAL Chi-restraints excluded: chain 3 residue 208 VAL Chi-restraints excluded: chain 3 residue 209 TYR Chi-restraints excluded: chain 3 residue 220 TRP Chi-restraints excluded: chain 3 residue 231 LYS Chi-restraints excluded: chain 3 residue 249 ILE Chi-restraints excluded: chain 3 residue 259 PHE Chi-restraints excluded: chain 3 residue 280 LEU Chi-restraints excluded: chain 3 residue 334 GLU Chi-restraints excluded: chain 4 residue 197 ILE Chi-restraints excluded: chain 4 residue 209 TYR Chi-restraints excluded: chain 4 residue 283 THR Chi-restraints excluded: chain 4 residue 288 ASP Chi-restraints excluded: chain 5 residue 28 ILE Chi-restraints excluded: chain 5 residue 77 VAL Chi-restraints excluded: chain 5 residue 85 ASP Chi-restraints excluded: chain 5 residue 90 PHE Chi-restraints excluded: chain 5 residue 166 LEU Chi-restraints excluded: chain 5 residue 177 VAL Chi-restraints excluded: chain 5 residue 207 HIS Chi-restraints excluded: chain 5 residue 210 VAL Chi-restraints excluded: chain 5 residue 237 SER Chi-restraints excluded: chain 5 residue 245 SER Chi-restraints excluded: chain 5 residue 246 LEU Chi-restraints excluded: chain 5 residue 259 PHE Chi-restraints excluded: chain 5 residue 283 THR Chi-restraints excluded: chain 5 residue 289 THR Chi-restraints excluded: chain 5 residue 316 GLN Chi-restraints excluded: chain 6 residue 27 PHE Chi-restraints excluded: chain 6 residue 151 VAL Chi-restraints excluded: chain 6 residue 155 LEU Chi-restraints excluded: chain 6 residue 187 ILE Chi-restraints excluded: chain 6 residue 203 LEU Chi-restraints excluded: chain 6 residue 245 SER Chi-restraints excluded: chain 6 residue 282 VAL Chi-restraints excluded: chain G residue 62 THR Chi-restraints excluded: chain G residue 154 ASN Chi-restraints excluded: chain G residue 260 LEU Chi-restraints excluded: chain G residue 357 THR Chi-restraints excluded: chain G residue 471 ASP Chi-restraints excluded: chain G residue 517 VAL Chi-restraints excluded: chain G residue 595 CYS Chi-restraints excluded: chain G residue 597 VAL Chi-restraints excluded: chain G residue 667 SER Chi-restraints excluded: chain G residue 756 LEU Chi-restraints excluded: chain H residue 131 THR Chi-restraints excluded: chain H residue 239 THR Chi-restraints excluded: chain H residue 252 THR Chi-restraints excluded: chain H residue 283 ILE Chi-restraints excluded: chain H residue 441 ASP Chi-restraints excluded: chain H residue 443 VAL Chi-restraints excluded: chain H residue 477 LEU Chi-restraints excluded: chain H residue 577 TYR Chi-restraints excluded: chain H residue 606 VAL Chi-restraints excluded: chain H residue 689 ASN Chi-restraints excluded: chain H residue 695 ASP Chi-restraints excluded: chain N residue 23 LEU Chi-restraints excluded: chain O residue 10 VAL Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 113 SER Chi-restraints excluded: chain O residue 136 LYS Chi-restraints excluded: chain Q residue 9 VAL Chi-restraints excluded: chain Q residue 15 GLU Chi-restraints excluded: chain Q residue 37 VAL Chi-restraints excluded: chain Q residue 56 VAL Chi-restraints excluded: chain R residue 25 VAL Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 48 GLN Chi-restraints excluded: chain R residue 64 ASP Chi-restraints excluded: chain R residue 85 SER Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 120 ASP Chi-restraints excluded: chain R residue 128 SER Chi-restraints excluded: chain R residue 155 THR Chi-restraints excluded: chain T residue 9 SER Chi-restraints excluded: chain T residue 37 LEU Chi-restraints excluded: chain U residue 24 LEU Chi-restraints excluded: chain U residue 46 LEU Chi-restraints excluded: chain V residue 5 VAL Chi-restraints excluded: chain V residue 71 THR Chi-restraints excluded: chain V residue 109 THR Chi-restraints excluded: chain W residue 11 LEU Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 9 VAL Chi-restraints excluded: chain Y residue 95 VAL Chi-restraints excluded: chain Y residue 174 VAL Chi-restraints excluded: chain Y residue 190 TYR Chi-restraints excluded: chain Y residue 232 LYS Chi-restraints excluded: chain Y residue 251 LEU Chi-restraints excluded: chain Y residue 282 VAL Chi-restraints excluded: chain Y residue 307 HIS Chi-restraints excluded: chain Z residue 54 THR Chi-restraints excluded: chain Z residue 58 SER Chi-restraints excluded: chain Z residue 75 LEU Chi-restraints excluded: chain Z residue 155 LEU Chi-restraints excluded: chain Z residue 182 LEU Chi-restraints excluded: chain Z residue 190 TYR Chi-restraints excluded: chain Z residue 209 TYR Chi-restraints excluded: chain Z residue 290 VAL Chi-restraints excluded: chain a residue 2 GLN Chi-restraints excluded: chain a residue 100 SER Chi-restraints excluded: chain a residue 102 VAL Chi-restraints excluded: chain a residue 174 VAL Chi-restraints excluded: chain a residue 259 PHE Chi-restraints excluded: chain a residue 334 GLU Chi-restraints excluded: chain b residue 83 VAL Chi-restraints excluded: chain b residue 151 VAL Chi-restraints excluded: chain b residue 197 ILE Chi-restraints excluded: chain b residue 209 TYR Chi-restraints excluded: chain b residue 221 HIS Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 315 LEU Chi-restraints excluded: chain b residue 338 SER Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 77 VAL Chi-restraints excluded: chain c residue 90 PHE Chi-restraints excluded: chain c residue 138 LEU Chi-restraints excluded: chain c residue 147 LEU Chi-restraints excluded: chain c residue 166 LEU Chi-restraints excluded: chain c residue 210 VAL Chi-restraints excluded: chain c residue 221 HIS Chi-restraints excluded: chain c residue 245 SER Chi-restraints excluded: chain c residue 259 PHE Chi-restraints excluded: chain c residue 283 THR Chi-restraints excluded: chain c residue 289 THR Chi-restraints excluded: chain c residue 329 ASP Chi-restraints excluded: chain d residue 10 THR Chi-restraints excluded: chain d residue 27 PHE Chi-restraints excluded: chain d residue 187 ILE Chi-restraints excluded: chain d residue 282 VAL Chi-restraints excluded: chain d residue 283 THR Chi-restraints excluded: chain e residue 37 THR Chi-restraints excluded: chain e residue 59 ASP Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 154 ASN Chi-restraints excluded: chain e residue 243 ILE Chi-restraints excluded: chain e residue 341 LYS Chi-restraints excluded: chain e residue 357 THR Chi-restraints excluded: chain e residue 383 TYR Chi-restraints excluded: chain e residue 471 ASP Chi-restraints excluded: chain e residue 517 VAL Chi-restraints excluded: chain e residue 520 VAL Chi-restraints excluded: chain e residue 595 CYS Chi-restraints excluded: chain e residue 597 VAL Chi-restraints excluded: chain e residue 644 ASN Chi-restraints excluded: chain e residue 719 LEU Chi-restraints excluded: chain e residue 734 GLN Chi-restraints excluded: chain f residue 56 ILE Chi-restraints excluded: chain f residue 127 ILE Chi-restraints excluded: chain f residue 131 THR Chi-restraints excluded: chain f residue 134 ASP Chi-restraints excluded: chain f residue 139 SER Chi-restraints excluded: chain f residue 239 THR Chi-restraints excluded: chain f residue 252 THR Chi-restraints excluded: chain f residue 297 ILE Chi-restraints excluded: chain f residue 441 ASP Chi-restraints excluded: chain f residue 443 VAL Chi-restraints excluded: chain f residue 458 VAL Chi-restraints excluded: chain f residue 477 LEU Chi-restraints excluded: chain f residue 489 SER Chi-restraints excluded: chain f residue 546 LEU Chi-restraints excluded: chain f residue 568 CYS Chi-restraints excluded: chain f residue 577 TYR Chi-restraints excluded: chain f residue 606 VAL Chi-restraints excluded: chain f residue 689 ASN Chi-restraints excluded: chain f residue 695 ASP Chi-restraints excluded: chain g residue 23 LEU Chi-restraints excluded: chain g residue 73 THR Chi-restraints excluded: chain h residue 8 THR Chi-restraints excluded: chain h residue 10 VAL Chi-restraints excluded: chain h residue 21 SER Chi-restraints excluded: chain h residue 77 LYS Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 113 SER Chi-restraints excluded: chain i residue 9 VAL Chi-restraints excluded: chain i residue 34 LYS Chi-restraints excluded: chain i residue 56 VAL Chi-restraints excluded: chain j residue 29 THR Chi-restraints excluded: chain j residue 54 GLU Chi-restraints excluded: chain j residue 64 ASP Chi-restraints excluded: chain j residue 86 LEU Chi-restraints excluded: chain j residue 146 LYS Chi-restraints excluded: chain j residue 155 THR Chi-restraints excluded: chain m residue 24 LEU Chi-restraints excluded: chain m residue 80 ASN Chi-restraints excluded: chain n residue 5 VAL Chi-restraints excluded: chain n residue 23 SER Chi-restraints excluded: chain n residue 68 LEU Chi-restraints excluded: chain n residue 71 THR Chi-restraints excluded: chain n residue 109 THR Chi-restraints excluded: chain q residue 9 VAL Chi-restraints excluded: chain q residue 59 MET Chi-restraints excluded: chain q residue 75 LEU Chi-restraints excluded: chain q residue 174 VAL Chi-restraints excluded: chain q residue 190 TYR Chi-restraints excluded: chain q residue 208 VAL Chi-restraints excluded: chain q residue 231 LYS Chi-restraints excluded: chain q residue 282 VAL Chi-restraints excluded: chain r residue 58 SER Chi-restraints excluded: chain r residue 146 LEU Chi-restraints excluded: chain r residue 182 LEU Chi-restraints excluded: chain r residue 207 HIS Chi-restraints excluded: chain r residue 231 LYS Chi-restraints excluded: chain s residue 174 VAL Chi-restraints excluded: chain s residue 259 PHE Chi-restraints excluded: chain s residue 334 GLU Chi-restraints excluded: chain t residue 151 VAL Chi-restraints excluded: chain t residue 197 ILE Chi-restraints excluded: chain t residue 209 TYR Chi-restraints excluded: chain t residue 221 HIS Chi-restraints excluded: chain t residue 242 LEU Chi-restraints excluded: chain t residue 279 LYS Chi-restraints excluded: chain t residue 283 THR Chi-restraints excluded: chain u residue 77 VAL Chi-restraints excluded: chain u residue 90 PHE Chi-restraints excluded: chain u residue 144 HIS Chi-restraints excluded: chain u residue 147 LEU Chi-restraints excluded: chain u residue 166 LEU Chi-restraints excluded: chain u residue 207 HIS Chi-restraints excluded: chain u residue 210 VAL Chi-restraints excluded: chain u residue 283 THR Chi-restraints excluded: chain u residue 289 THR Chi-restraints excluded: chain v residue 10 THR Chi-restraints excluded: chain v residue 155 LEU Chi-restraints excluded: chain v residue 187 ILE Chi-restraints excluded: chain v residue 203 LEU Chi-restraints excluded: chain v residue 245 SER Chi-restraints excluded: chain v residue 283 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 1104 optimal weight: 9.9990 chunk 1163 optimal weight: 8.9990 chunk 1061 optimal weight: 0.5980 chunk 1131 optimal weight: 5.9990 chunk 681 optimal weight: 0.6980 chunk 493 optimal weight: 0.7980 chunk 888 optimal weight: 1.9990 chunk 347 optimal weight: 9.9990 chunk 1022 optimal weight: 8.9990 chunk 1070 optimal weight: 8.9990 chunk 1127 optimal weight: 6.9990 overall best weight: 2.0184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 19 ASN A 224 ASN ** B 276 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 475 ASN L 117 GLN 3 6 ASN ** 4 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 172 GLN ** 5 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 19 ASN G 192 ASN H 350 GLN V 3 GLN ** V 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 137 GLN ** c 316 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 137 GLN e 19 ASN e 508 ASN f 475 ASN n 117 GLN r 57 GLN s 6 ASN ** s 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 69 HIS ** t 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 316 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7577 moved from start: 0.4894 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 151014 Z= 0.226 Angle : 0.640 13.258 214395 Z= 0.287 Chirality : 0.045 1.040 18408 Planarity : 0.005 0.058 27915 Dihedral : 18.838 112.915 26068 Min Nonbonded Distance : 2.062 Molprobity Statistics. All-atom Clashscore : 17.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.72 % Favored : 96.28 % Rotamer: Outliers : 3.37 % Allowed : 20.40 % Favored : 76.23 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 1.04 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.36 (0.07), residues: 12786 helix: 1.20 (0.06), residues: 7335 sheet: -2.24 (0.19), residues: 600 loop : -0.86 (0.09), residues: 4851 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP t 13 HIS 0.040 0.002 HIS c 207 PHE 0.049 0.002 PHE b 148 TYR 0.023 0.001 TYR q 258 ARG 0.014 0.000 ARG E 40 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25572 Ramachandran restraints generated. 12786 Oldfield, 0 Emsley, 12786 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25572 Ramachandran restraints generated. 12786 Oldfield, 0 Emsley, 12786 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1237 residues out of total 10017 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 338 poor density : 899 time to evaluate : 8.848 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 43 LYS cc_start: 0.8432 (OUTLIER) cc_final: 0.8154 (tppt) REVERT: A 96 ARG cc_start: 0.7677 (OUTLIER) cc_final: 0.7179 (ttm170) REVERT: A 595 CYS cc_start: 0.8854 (OUTLIER) cc_final: 0.8466 (m) REVERT: B 256 THR cc_start: 0.7743 (p) cc_final: 0.7395 (m) REVERT: B 568 CYS cc_start: 0.8678 (OUTLIER) cc_final: 0.8269 (m) REVERT: E 34 LYS cc_start: 0.8019 (OUTLIER) cc_final: 0.7556 (mtpm) REVERT: F 54 GLU cc_start: 0.6803 (OUTLIER) cc_final: 0.6342 (tp30) REVERT: L 39 ARG cc_start: 0.7924 (OUTLIER) cc_final: 0.7553 (mmt90) REVERT: L 123 GLU cc_start: 0.7802 (OUTLIER) cc_final: 0.7284 (mp0) REVERT: 1 231 LYS cc_start: 0.6585 (mmmt) cc_final: 0.6230 (mtmp) REVERT: 2 182 LEU cc_start: 0.6623 (OUTLIER) cc_final: 0.6286 (tp) REVERT: 3 39 MET cc_start: 0.6341 (OUTLIER) cc_final: 0.6093 (ttm) REVERT: 3 220 TRP cc_start: 0.6239 (OUTLIER) cc_final: 0.5822 (t-100) REVERT: 3 231 LYS cc_start: 0.7404 (OUTLIER) cc_final: 0.7109 (mtpt) REVERT: 3 334 GLU cc_start: 0.6252 (OUTLIER) cc_final: 0.5740 (mp0) REVERT: 4 66 LEU cc_start: 0.2247 (pt) cc_final: 0.2009 (tp) REVERT: 4 209 TYR cc_start: 0.2696 (OUTLIER) cc_final: 0.0818 (t80) REVERT: 4 288 ASP cc_start: 0.3184 (OUTLIER) cc_final: 0.2964 (m-30) REVERT: 5 37 LEU cc_start: 0.1942 (pp) cc_final: 0.1303 (tp) REVERT: 5 85 ASP cc_start: 0.0894 (OUTLIER) cc_final: 0.0013 (m-30) REVERT: 5 166 LEU cc_start: 0.3887 (OUTLIER) cc_final: 0.3385 (mm) REVERT: 5 207 HIS cc_start: 0.4431 (OUTLIER) cc_final: 0.4220 (m-70) REVERT: 5 316 GLN cc_start: 0.1410 (OUTLIER) cc_final: 0.0608 (mp-120) REVERT: 6 59 MET cc_start: 0.5665 (mtt) cc_final: 0.4959 (mtm) REVERT: G 471 ASP cc_start: 0.8143 (OUTLIER) cc_final: 0.7893 (m-30) REVERT: G 595 CYS cc_start: 0.8743 (OUTLIER) cc_final: 0.8506 (m) REVERT: G 756 LEU cc_start: 0.9365 (OUTLIER) cc_final: 0.9104 (mp) REVERT: Q 15 GLU cc_start: 0.7817 (OUTLIER) cc_final: 0.7369 (pm20) REVERT: R 153 GLU cc_start: 0.6552 (tp30) cc_final: 0.6314 (tp30) REVERT: V 157 LYS cc_start: 0.8546 (mmtm) cc_final: 0.8336 (mttp) REVERT: Y 113 ARG cc_start: 0.6149 (tpt90) cc_final: 0.5791 (tmt-80) REVERT: Y 163 TRP cc_start: 0.4020 (m100) cc_final: 0.3794 (m100) REVERT: Y 307 HIS cc_start: 0.6591 (OUTLIER) cc_final: 0.6335 (m-70) REVERT: Z 155 LEU cc_start: 0.6649 (mt) cc_final: 0.6095 (mt) REVERT: Z 175 ARG cc_start: 0.5977 (ptm160) cc_final: 0.5734 (ptm160) REVERT: Z 182 LEU cc_start: 0.6067 (OUTLIER) cc_final: 0.5802 (tp) REVERT: Z 190 TYR cc_start: 0.6997 (OUTLIER) cc_final: 0.4443 (t80) REVERT: Z 209 TYR cc_start: 0.5847 (OUTLIER) cc_final: 0.5593 (t80) REVERT: a 2 GLN cc_start: 0.7634 (OUTLIER) cc_final: 0.6456 (tm-30) REVERT: a 84 THR cc_start: 0.4472 (p) cc_final: 0.4234 (t) REVERT: a 334 GLU cc_start: 0.6496 (OUTLIER) cc_final: 0.5467 (mp0) REVERT: b 209 TYR cc_start: 0.2382 (OUTLIER) cc_final: 0.1043 (t80) REVERT: c 37 LEU cc_start: 0.2376 (pp) cc_final: 0.1864 (tp) REVERT: c 136 LYS cc_start: 0.5810 (mmtm) cc_final: 0.5412 (tptp) REVERT: c 259 PHE cc_start: 0.2587 (OUTLIER) cc_final: 0.1993 (t80) REVERT: d 14 TRP cc_start: 0.5087 (p90) cc_final: 0.4297 (p90) REVERT: e 243 ILE cc_start: 0.6475 (OUTLIER) cc_final: 0.6264 (mm) REVERT: e 471 ASP cc_start: 0.8035 (OUTLIER) cc_final: 0.7602 (m-30) REVERT: e 734 GLN cc_start: 0.8709 (OUTLIER) cc_final: 0.7579 (tm-30) REVERT: f 568 CYS cc_start: 0.8631 (OUTLIER) cc_final: 0.8110 (m) REVERT: i 34 LYS cc_start: 0.7684 (OUTLIER) cc_final: 0.7097 (mtpm) REVERT: j 54 GLU cc_start: 0.6712 (OUTLIER) cc_final: 0.6279 (tp30) REVERT: q 59 MET cc_start: 0.7129 (OUTLIER) cc_final: 0.6764 (mpt) REVERT: q 331 ARG cc_start: 0.6976 (mpp80) cc_final: 0.6727 (mpt-90) REVERT: r 182 LEU cc_start: 0.6058 (OUTLIER) cc_final: 0.5659 (tp) REVERT: s 134 ASP cc_start: 0.5659 (t70) cc_final: 0.5431 (t0) REVERT: t 209 TYR cc_start: 0.2530 (OUTLIER) cc_final: 0.0954 (t80) REVERT: t 221 HIS cc_start: 0.2189 (OUTLIER) cc_final: 0.1836 (t-90) REVERT: t 242 LEU cc_start: 0.4437 (OUTLIER) cc_final: 0.4161 (pt) REVERT: t 279 LYS cc_start: 0.3646 (OUTLIER) cc_final: 0.3352 (mmtm) REVERT: u 144 HIS cc_start: 0.4108 (OUTLIER) cc_final: 0.3605 (m90) REVERT: u 289 THR cc_start: 0.3827 (OUTLIER) cc_final: 0.3483 (m) outliers start: 338 outliers final: 213 residues processed: 1151 average time/residue: 1.7767 time to fit residues: 3117.6898 Evaluate side-chains 1085 residues out of total 10017 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 258 poor density : 827 time to evaluate : 8.732 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 THR Chi-restraints excluded: chain A residue 43 LYS Chi-restraints excluded: chain A residue 59 ASP Chi-restraints excluded: chain A residue 62 THR Chi-restraints excluded: chain A residue 96 ARG Chi-restraints excluded: chain A residue 154 ASN Chi-restraints excluded: chain A residue 171 LEU Chi-restraints excluded: chain A residue 260 LEU Chi-restraints excluded: chain A residue 341 LYS Chi-restraints excluded: chain A residue 357 THR Chi-restraints excluded: chain A residue 517 VAL Chi-restraints excluded: chain A residue 595 CYS Chi-restraints excluded: chain A residue 597 VAL Chi-restraints excluded: chain B residue 56 ILE Chi-restraints excluded: chain B residue 131 THR Chi-restraints excluded: chain B residue 199 ILE Chi-restraints excluded: chain B residue 239 THR Chi-restraints excluded: chain B residue 252 THR Chi-restraints excluded: chain B residue 276 HIS Chi-restraints excluded: chain B residue 297 ILE Chi-restraints excluded: chain B residue 441 ASP Chi-restraints excluded: chain B residue 443 VAL Chi-restraints excluded: chain B residue 458 VAL Chi-restraints excluded: chain B residue 540 ASP Chi-restraints excluded: chain B residue 568 CYS Chi-restraints excluded: chain B residue 577 TYR Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain D residue 8 THR Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain D residue 113 SER Chi-restraints excluded: chain E residue 9 VAL Chi-restraints excluded: chain E residue 34 LYS Chi-restraints excluded: chain E residue 37 VAL Chi-restraints excluded: chain E residue 56 VAL Chi-restraints excluded: chain F residue 29 THR Chi-restraints excluded: chain F residue 54 GLU Chi-restraints excluded: chain F residue 64 ASP Chi-restraints excluded: chain F residue 85 SER Chi-restraints excluded: chain F residue 86 LEU Chi-restraints excluded: chain F residue 128 SER Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 39 ARG Chi-restraints excluded: chain L residue 57 LEU Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain L residue 114 ASN Chi-restraints excluded: chain L residue 123 GLU Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 9 VAL Chi-restraints excluded: chain 1 residue 58 SER Chi-restraints excluded: chain 1 residue 95 VAL Chi-restraints excluded: chain 1 residue 190 TYR Chi-restraints excluded: chain 1 residue 208 VAL Chi-restraints excluded: chain 1 residue 282 VAL Chi-restraints excluded: chain 2 residue 54 THR Chi-restraints excluded: chain 2 residue 58 SER Chi-restraints excluded: chain 2 residue 75 LEU Chi-restraints excluded: chain 2 residue 182 LEU Chi-restraints excluded: chain 2 residue 190 TYR Chi-restraints excluded: chain 2 residue 288 ASP Chi-restraints excluded: chain 2 residue 290 VAL Chi-restraints excluded: chain 3 residue 39 MET Chi-restraints excluded: chain 3 residue 89 LEU Chi-restraints excluded: chain 3 residue 100 SER Chi-restraints excluded: chain 3 residue 108 LEU Chi-restraints excluded: chain 3 residue 174 VAL Chi-restraints excluded: chain 3 residue 220 TRP Chi-restraints excluded: chain 3 residue 231 LYS Chi-restraints excluded: chain 3 residue 249 ILE Chi-restraints excluded: chain 3 residue 280 LEU Chi-restraints excluded: chain 3 residue 334 GLU Chi-restraints excluded: chain 4 residue 197 ILE Chi-restraints excluded: chain 4 residue 209 TYR Chi-restraints excluded: chain 4 residue 283 THR Chi-restraints excluded: chain 4 residue 288 ASP Chi-restraints excluded: chain 5 residue 28 ILE Chi-restraints excluded: chain 5 residue 77 VAL Chi-restraints excluded: chain 5 residue 85 ASP Chi-restraints excluded: chain 5 residue 90 PHE Chi-restraints excluded: chain 5 residue 96 HIS Chi-restraints excluded: chain 5 residue 166 LEU Chi-restraints excluded: chain 5 residue 177 VAL Chi-restraints excluded: chain 5 residue 207 HIS Chi-restraints excluded: chain 5 residue 210 VAL Chi-restraints excluded: chain 5 residue 221 HIS Chi-restraints excluded: chain 5 residue 237 SER Chi-restraints excluded: chain 5 residue 245 SER Chi-restraints excluded: chain 5 residue 246 LEU Chi-restraints excluded: chain 5 residue 283 THR Chi-restraints excluded: chain 5 residue 289 THR Chi-restraints excluded: chain 5 residue 316 GLN Chi-restraints excluded: chain 6 residue 86 THR Chi-restraints excluded: chain 6 residue 151 VAL Chi-restraints excluded: chain 6 residue 155 LEU Chi-restraints excluded: chain 6 residue 203 LEU Chi-restraints excluded: chain 6 residue 245 SER Chi-restraints excluded: chain 6 residue 282 VAL Chi-restraints excluded: chain G residue 62 THR Chi-restraints excluded: chain G residue 154 ASN Chi-restraints excluded: chain G residue 260 LEU Chi-restraints excluded: chain G residue 357 THR Chi-restraints excluded: chain G residue 471 ASP Chi-restraints excluded: chain G residue 517 VAL Chi-restraints excluded: chain G residue 595 CYS Chi-restraints excluded: chain G residue 597 VAL Chi-restraints excluded: chain G residue 667 SER Chi-restraints excluded: chain G residue 756 LEU Chi-restraints excluded: chain H residue 131 THR Chi-restraints excluded: chain H residue 239 THR Chi-restraints excluded: chain H residue 252 THR Chi-restraints excluded: chain H residue 441 ASP Chi-restraints excluded: chain H residue 443 VAL Chi-restraints excluded: chain H residue 477 LEU Chi-restraints excluded: chain H residue 489 SER Chi-restraints excluded: chain H residue 577 TYR Chi-restraints excluded: chain H residue 606 VAL Chi-restraints excluded: chain H residue 689 ASN Chi-restraints excluded: chain H residue 695 ASP Chi-restraints excluded: chain N residue 23 LEU Chi-restraints excluded: chain O residue 8 THR Chi-restraints excluded: chain O residue 10 VAL Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 113 SER Chi-restraints excluded: chain Q residue 9 VAL Chi-restraints excluded: chain Q residue 15 GLU Chi-restraints excluded: chain Q residue 37 VAL Chi-restraints excluded: chain Q residue 56 VAL Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 64 ASP Chi-restraints excluded: chain R residue 85 SER Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 120 ASP Chi-restraints excluded: chain R residue 155 THR Chi-restraints excluded: chain T residue 9 SER Chi-restraints excluded: chain T residue 37 LEU Chi-restraints excluded: chain U residue 46 LEU Chi-restraints excluded: chain V residue 5 VAL Chi-restraints excluded: chain V residue 109 THR Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 9 VAL Chi-restraints excluded: chain Y residue 95 VAL Chi-restraints excluded: chain Y residue 174 VAL Chi-restraints excluded: chain Y residue 190 TYR Chi-restraints excluded: chain Y residue 232 LYS Chi-restraints excluded: chain Y residue 251 LEU Chi-restraints excluded: chain Y residue 282 VAL Chi-restraints excluded: chain Y residue 307 HIS Chi-restraints excluded: chain Z residue 54 THR Chi-restraints excluded: chain Z residue 58 SER Chi-restraints excluded: chain Z residue 75 LEU Chi-restraints excluded: chain Z residue 182 LEU Chi-restraints excluded: chain Z residue 190 TYR Chi-restraints excluded: chain Z residue 209 TYR Chi-restraints excluded: chain Z residue 290 VAL Chi-restraints excluded: chain a residue 1 MET Chi-restraints excluded: chain a residue 2 GLN Chi-restraints excluded: chain a residue 174 VAL Chi-restraints excluded: chain a residue 232 LYS Chi-restraints excluded: chain a residue 334 GLU Chi-restraints excluded: chain b residue 83 VAL Chi-restraints excluded: chain b residue 197 ILE Chi-restraints excluded: chain b residue 209 TYR Chi-restraints excluded: chain b residue 221 HIS Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 338 SER Chi-restraints excluded: chain c residue 77 VAL Chi-restraints excluded: chain c residue 90 PHE Chi-restraints excluded: chain c residue 138 LEU Chi-restraints excluded: chain c residue 221 HIS Chi-restraints excluded: chain c residue 245 SER Chi-restraints excluded: chain c residue 259 PHE Chi-restraints excluded: chain c residue 283 THR Chi-restraints excluded: chain c residue 289 THR Chi-restraints excluded: chain c residue 329 ASP Chi-restraints excluded: chain d residue 10 THR Chi-restraints excluded: chain d residue 282 VAL Chi-restraints excluded: chain d residue 329 ASP Chi-restraints excluded: chain e residue 37 THR Chi-restraints excluded: chain e residue 59 ASP Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 243 ILE Chi-restraints excluded: chain e residue 341 LYS Chi-restraints excluded: chain e residue 357 THR Chi-restraints excluded: chain e residue 471 ASP Chi-restraints excluded: chain e residue 517 VAL Chi-restraints excluded: chain e residue 520 VAL Chi-restraints excluded: chain e residue 595 CYS Chi-restraints excluded: chain e residue 597 VAL Chi-restraints excluded: chain e residue 734 GLN Chi-restraints excluded: chain f residue 56 ILE Chi-restraints excluded: chain f residue 131 THR Chi-restraints excluded: chain f residue 134 ASP Chi-restraints excluded: chain f residue 139 SER Chi-restraints excluded: chain f residue 239 THR Chi-restraints excluded: chain f residue 252 THR Chi-restraints excluded: chain f residue 441 ASP Chi-restraints excluded: chain f residue 443 VAL Chi-restraints excluded: chain f residue 458 VAL Chi-restraints excluded: chain f residue 477 LEU Chi-restraints excluded: chain f residue 546 LEU Chi-restraints excluded: chain f residue 568 CYS Chi-restraints excluded: chain f residue 606 VAL Chi-restraints excluded: chain f residue 689 ASN Chi-restraints excluded: chain f residue 695 ASP Chi-restraints excluded: chain g residue 73 THR Chi-restraints excluded: chain h residue 8 THR Chi-restraints excluded: chain h residue 10 VAL Chi-restraints excluded: chain h residue 21 SER Chi-restraints excluded: chain h residue 77 LYS Chi-restraints excluded: chain h residue 113 SER Chi-restraints excluded: chain i residue 9 VAL Chi-restraints excluded: chain i residue 34 LYS Chi-restraints excluded: chain i residue 37 VAL Chi-restraints excluded: chain i residue 56 VAL Chi-restraints excluded: chain j residue 29 THR Chi-restraints excluded: chain j residue 54 GLU Chi-restraints excluded: chain j residue 64 ASP Chi-restraints excluded: chain j residue 86 LEU Chi-restraints excluded: chain j residue 146 LYS Chi-restraints excluded: chain j residue 155 THR Chi-restraints excluded: chain m residue 24 LEU Chi-restraints excluded: chain m residue 32 ILE Chi-restraints excluded: chain n residue 5 VAL Chi-restraints excluded: chain n residue 23 SER Chi-restraints excluded: chain n residue 109 THR Chi-restraints excluded: chain n residue 114 ASN Chi-restraints excluded: chain o residue 11 LEU Chi-restraints excluded: chain q residue 9 VAL Chi-restraints excluded: chain q residue 59 MET Chi-restraints excluded: chain q residue 174 VAL Chi-restraints excluded: chain q residue 190 TYR Chi-restraints excluded: chain q residue 231 LYS Chi-restraints excluded: chain q residue 282 VAL Chi-restraints excluded: chain r residue 58 SER Chi-restraints excluded: chain r residue 146 LEU Chi-restraints excluded: chain r residue 182 LEU Chi-restraints excluded: chain s residue 174 VAL Chi-restraints excluded: chain s residue 259 PHE Chi-restraints excluded: chain t residue 197 ILE Chi-restraints excluded: chain t residue 209 TYR Chi-restraints excluded: chain t residue 221 HIS Chi-restraints excluded: chain t residue 242 LEU Chi-restraints excluded: chain t residue 279 LYS Chi-restraints excluded: chain t residue 283 THR Chi-restraints excluded: chain u residue 89 LEU Chi-restraints excluded: chain u residue 90 PHE Chi-restraints excluded: chain u residue 144 HIS Chi-restraints excluded: chain u residue 147 LEU Chi-restraints excluded: chain u residue 166 LEU Chi-restraints excluded: chain u residue 207 HIS Chi-restraints excluded: chain u residue 210 VAL Chi-restraints excluded: chain u residue 283 THR Chi-restraints excluded: chain u residue 289 THR Chi-restraints excluded: chain v residue 10 THR Chi-restraints excluded: chain v residue 155 LEU Chi-restraints excluded: chain v residue 187 ILE Chi-restraints excluded: chain v residue 203 LEU Chi-restraints excluded: chain v residue 245 SER Chi-restraints excluded: chain v residue 283 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 743 optimal weight: 9.9990 chunk 1196 optimal weight: 7.9990 chunk 730 optimal weight: 6.9990 chunk 567 optimal weight: 0.5980 chunk 831 optimal weight: 20.0000 chunk 1255 optimal weight: 20.0000 chunk 1155 optimal weight: 3.9990 chunk 999 optimal weight: 5.9990 chunk 103 optimal weight: 10.0000 chunk 772 optimal weight: 5.9990 chunk 612 optimal weight: 3.9990 overall best weight: 4.1188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 19 ASN ** B 276 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 22 ASN L 117 GLN ** 4 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 19 ASN G 192 ASN V 3 GLN ** V 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 172 GLN ** c 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 137 GLN ** d 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 19 ASN e 508 ASN e 644 ASN f 475 ASN n 117 GLN r 57 GLN s 6 ASN ** s 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 2 GLN ** t 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 172 GLN ** t 316 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7634 moved from start: 0.5089 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.103 151014 Z= 0.370 Angle : 0.754 12.926 214395 Z= 0.334 Chirality : 0.051 1.319 18408 Planarity : 0.006 0.065 27915 Dihedral : 19.194 117.380 26068 Min Nonbonded Distance : 2.059 Molprobity Statistics. All-atom Clashscore : 19.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.33 % Favored : 95.67 % Rotamer: Outliers : 3.21 % Allowed : 20.81 % Favored : 75.97 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 1.04 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.03 (0.07), residues: 12786 helix: 0.88 (0.06), residues: 7443 sheet: -2.28 (0.19), residues: 600 loop : -0.96 (0.09), residues: 4743 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.002 TRP d 41 HIS 0.039 0.003 HIS u 96 PHE 0.049 0.002 PHE 4 148 TYR 0.031 0.002 TYR e 383 ARG 0.014 0.001 ARG E 40 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25572 Ramachandran restraints generated. 12786 Oldfield, 0 Emsley, 12786 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25572 Ramachandran restraints generated. 12786 Oldfield, 0 Emsley, 12786 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1181 residues out of total 10017 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 322 poor density : 859 time to evaluate : 8.971 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 43 LYS cc_start: 0.8437 (OUTLIER) cc_final: 0.8165 (mppt) REVERT: A 96 ARG cc_start: 0.7710 (OUTLIER) cc_final: 0.7209 (ttm170) REVERT: A 595 CYS cc_start: 0.8874 (OUTLIER) cc_final: 0.8477 (m) REVERT: B 568 CYS cc_start: 0.8733 (OUTLIER) cc_final: 0.8276 (m) REVERT: E 34 LYS cc_start: 0.7888 (OUTLIER) cc_final: 0.7312 (mtpm) REVERT: L 39 ARG cc_start: 0.7971 (OUTLIER) cc_final: 0.7593 (mmt90) REVERT: L 68 LEU cc_start: 0.9494 (OUTLIER) cc_final: 0.9188 (mp) REVERT: L 123 GLU cc_start: 0.7886 (OUTLIER) cc_final: 0.7377 (mp0) REVERT: 1 231 LYS cc_start: 0.6596 (mmmt) cc_final: 0.6244 (mtmp) REVERT: 2 182 LEU cc_start: 0.6498 (OUTLIER) cc_final: 0.6276 (tp) REVERT: 3 39 MET cc_start: 0.6380 (OUTLIER) cc_final: 0.6144 (ttm) REVERT: 3 84 THR cc_start: 0.4506 (p) cc_final: 0.4283 (t) REVERT: 3 220 TRP cc_start: 0.6375 (OUTLIER) cc_final: 0.5950 (t-100) REVERT: 3 231 LYS cc_start: 0.7511 (OUTLIER) cc_final: 0.7091 (mtpt) REVERT: 3 334 GLU cc_start: 0.6227 (OUTLIER) cc_final: 0.5756 (mp0) REVERT: 4 66 LEU cc_start: 0.2347 (pt) cc_final: 0.1965 (tp) REVERT: 4 209 TYR cc_start: 0.2308 (OUTLIER) cc_final: 0.0580 (t80) REVERT: 4 288 ASP cc_start: 0.3214 (OUTLIER) cc_final: 0.2989 (m-30) REVERT: 5 37 LEU cc_start: 0.1940 (pp) cc_final: 0.1283 (tp) REVERT: 5 85 ASP cc_start: 0.0972 (OUTLIER) cc_final: 0.0108 (m-30) REVERT: 5 316 GLN cc_start: 0.1338 (OUTLIER) cc_final: 0.0713 (mp-120) REVERT: G 471 ASP cc_start: 0.8219 (OUTLIER) cc_final: 0.7945 (m-30) REVERT: G 595 CYS cc_start: 0.8823 (OUTLIER) cc_final: 0.8495 (m) REVERT: G 756 LEU cc_start: 0.9370 (OUTLIER) cc_final: 0.9104 (mp) REVERT: Q 15 GLU cc_start: 0.7874 (OUTLIER) cc_final: 0.7429 (pm20) REVERT: R 153 GLU cc_start: 0.6568 (tp30) cc_final: 0.6320 (tp30) REVERT: V 117 GLN cc_start: 0.7982 (OUTLIER) cc_final: 0.6928 (mp-120) REVERT: Y 113 ARG cc_start: 0.6222 (tpt90) cc_final: 0.5852 (tmt-80) REVERT: Y 307 HIS cc_start: 0.6649 (OUTLIER) cc_final: 0.6317 (m-70) REVERT: Z 175 ARG cc_start: 0.6112 (ptm160) cc_final: 0.5849 (ptm160) REVERT: Z 182 LEU cc_start: 0.6126 (OUTLIER) cc_final: 0.5921 (tp) REVERT: Z 209 TYR cc_start: 0.5819 (OUTLIER) cc_final: 0.5568 (t80) REVERT: a 334 GLU cc_start: 0.6351 (OUTLIER) cc_final: 0.5287 (mp0) REVERT: c 37 LEU cc_start: 0.2494 (pp) cc_final: 0.1848 (tp) REVERT: c 259 PHE cc_start: 0.3397 (OUTLIER) cc_final: 0.2708 (t80) REVERT: d 14 TRP cc_start: 0.5148 (p90) cc_final: 0.4229 (p90) REVERT: d 85 ASP cc_start: 0.4007 (t0) cc_final: 0.3230 (t0) REVERT: d 103 LEU cc_start: 0.6531 (tp) cc_final: 0.6030 (mp) REVERT: e 243 ILE cc_start: 0.6572 (OUTLIER) cc_final: 0.6314 (mm) REVERT: e 471 ASP cc_start: 0.8133 (OUTLIER) cc_final: 0.7704 (m-30) REVERT: e 595 CYS cc_start: 0.8886 (OUTLIER) cc_final: 0.8347 (m) REVERT: e 734 GLN cc_start: 0.8762 (OUTLIER) cc_final: 0.7619 (tm-30) REVERT: f 256 THR cc_start: 0.7604 (p) cc_final: 0.7301 (m) REVERT: f 568 CYS cc_start: 0.8776 (OUTLIER) cc_final: 0.8205 (m) REVERT: i 34 LYS cc_start: 0.7757 (OUTLIER) cc_final: 0.7166 (mtpm) REVERT: j 54 GLU cc_start: 0.6839 (OUTLIER) cc_final: 0.6342 (tp30) REVERT: r 182 LEU cc_start: 0.6042 (OUTLIER) cc_final: 0.5698 (tp) REVERT: s 134 ASP cc_start: 0.5728 (t70) cc_final: 0.5487 (t0) REVERT: t 209 TYR cc_start: 0.1859 (OUTLIER) cc_final: 0.0459 (t80) REVERT: t 242 LEU cc_start: 0.4703 (OUTLIER) cc_final: 0.4445 (pt) REVERT: t 279 LYS cc_start: 0.3604 (OUTLIER) cc_final: 0.3326 (mmtm) REVERT: u 144 HIS cc_start: 0.4057 (OUTLIER) cc_final: 0.3549 (m90) REVERT: u 246 LEU cc_start: 0.3906 (mm) cc_final: 0.3340 (mm) REVERT: u 289 THR cc_start: 0.3776 (OUTLIER) cc_final: 0.3425 (m) outliers start: 322 outliers final: 229 residues processed: 1106 average time/residue: 1.7953 time to fit residues: 3013.6677 Evaluate side-chains 1091 residues out of total 10017 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 269 poor density : 822 time to evaluate : 8.794 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 THR Chi-restraints excluded: chain A residue 43 LYS Chi-restraints excluded: chain A residue 59 ASP Chi-restraints excluded: chain A residue 62 THR Chi-restraints excluded: chain A residue 96 ARG Chi-restraints excluded: chain A residue 154 ASN Chi-restraints excluded: chain A residue 171 LEU Chi-restraints excluded: chain A residue 260 LEU Chi-restraints excluded: chain A residue 341 LYS Chi-restraints excluded: chain A residue 357 THR Chi-restraints excluded: chain A residue 517 VAL Chi-restraints excluded: chain A residue 595 CYS Chi-restraints excluded: chain A residue 597 VAL Chi-restraints excluded: chain B residue 3 THR Chi-restraints excluded: chain B residue 56 ILE Chi-restraints excluded: chain B residue 131 THR Chi-restraints excluded: chain B residue 165 LEU Chi-restraints excluded: chain B residue 239 THR Chi-restraints excluded: chain B residue 252 THR Chi-restraints excluded: chain B residue 276 HIS Chi-restraints excluded: chain B residue 297 ILE Chi-restraints excluded: chain B residue 441 ASP Chi-restraints excluded: chain B residue 443 VAL Chi-restraints excluded: chain B residue 458 VAL Chi-restraints excluded: chain B residue 490 LEU Chi-restraints excluded: chain B residue 540 ASP Chi-restraints excluded: chain B residue 568 CYS Chi-restraints excluded: chain B residue 577 TYR Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain C residue 23 LEU Chi-restraints excluded: chain D residue 8 THR Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain D residue 113 SER Chi-restraints excluded: chain D residue 134 THR Chi-restraints excluded: chain E residue 9 VAL Chi-restraints excluded: chain E residue 34 LYS Chi-restraints excluded: chain E residue 37 VAL Chi-restraints excluded: chain E residue 56 VAL Chi-restraints excluded: chain F residue 29 THR Chi-restraints excluded: chain F residue 54 GLU Chi-restraints excluded: chain F residue 64 ASP Chi-restraints excluded: chain F residue 85 SER Chi-restraints excluded: chain F residue 128 SER Chi-restraints excluded: chain K residue 24 LEU Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 22 ASN Chi-restraints excluded: chain L residue 39 ARG Chi-restraints excluded: chain L residue 57 LEU Chi-restraints excluded: chain L residue 68 LEU Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain L residue 114 ASN Chi-restraints excluded: chain L residue 123 GLU Chi-restraints excluded: chain M residue 11 LEU Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 9 VAL Chi-restraints excluded: chain 1 residue 58 SER Chi-restraints excluded: chain 1 residue 95 VAL Chi-restraints excluded: chain 1 residue 190 TYR Chi-restraints excluded: chain 1 residue 208 VAL Chi-restraints excluded: chain 1 residue 282 VAL Chi-restraints excluded: chain 2 residue 54 THR Chi-restraints excluded: chain 2 residue 58 SER Chi-restraints excluded: chain 2 residue 75 LEU Chi-restraints excluded: chain 2 residue 182 LEU Chi-restraints excluded: chain 2 residue 190 TYR Chi-restraints excluded: chain 2 residue 288 ASP Chi-restraints excluded: chain 2 residue 290 VAL Chi-restraints excluded: chain 3 residue 39 MET Chi-restraints excluded: chain 3 residue 89 LEU Chi-restraints excluded: chain 3 residue 100 SER Chi-restraints excluded: chain 3 residue 108 LEU Chi-restraints excluded: chain 3 residue 174 VAL Chi-restraints excluded: chain 3 residue 220 TRP Chi-restraints excluded: chain 3 residue 231 LYS Chi-restraints excluded: chain 3 residue 249 ILE Chi-restraints excluded: chain 3 residue 259 PHE Chi-restraints excluded: chain 3 residue 280 LEU Chi-restraints excluded: chain 3 residue 334 GLU Chi-restraints excluded: chain 4 residue 197 ILE Chi-restraints excluded: chain 4 residue 209 TYR Chi-restraints excluded: chain 4 residue 283 THR Chi-restraints excluded: chain 4 residue 288 ASP Chi-restraints excluded: chain 5 residue 28 ILE Chi-restraints excluded: chain 5 residue 77 VAL Chi-restraints excluded: chain 5 residue 85 ASP Chi-restraints excluded: chain 5 residue 90 PHE Chi-restraints excluded: chain 5 residue 96 HIS Chi-restraints excluded: chain 5 residue 177 VAL Chi-restraints excluded: chain 5 residue 207 HIS Chi-restraints excluded: chain 5 residue 210 VAL Chi-restraints excluded: chain 5 residue 221 HIS Chi-restraints excluded: chain 5 residue 237 SER Chi-restraints excluded: chain 5 residue 245 SER Chi-restraints excluded: chain 5 residue 246 LEU Chi-restraints excluded: chain 5 residue 283 THR Chi-restraints excluded: chain 5 residue 289 THR Chi-restraints excluded: chain 5 residue 316 GLN Chi-restraints excluded: chain 6 residue 86 THR Chi-restraints excluded: chain 6 residue 151 VAL Chi-restraints excluded: chain 6 residue 155 LEU Chi-restraints excluded: chain 6 residue 203 LEU Chi-restraints excluded: chain 6 residue 245 SER Chi-restraints excluded: chain 6 residue 282 VAL Chi-restraints excluded: chain G residue 62 THR Chi-restraints excluded: chain G residue 154 ASN Chi-restraints excluded: chain G residue 260 LEU Chi-restraints excluded: chain G residue 357 THR Chi-restraints excluded: chain G residue 471 ASP Chi-restraints excluded: chain G residue 517 VAL Chi-restraints excluded: chain G residue 595 CYS Chi-restraints excluded: chain G residue 597 VAL Chi-restraints excluded: chain G residue 667 SER Chi-restraints excluded: chain G residue 756 LEU Chi-restraints excluded: chain H residue 131 THR Chi-restraints excluded: chain H residue 239 THR Chi-restraints excluded: chain H residue 252 THR Chi-restraints excluded: chain H residue 441 ASP Chi-restraints excluded: chain H residue 443 VAL Chi-restraints excluded: chain H residue 477 LEU Chi-restraints excluded: chain H residue 489 SER Chi-restraints excluded: chain H residue 577 TYR Chi-restraints excluded: chain H residue 606 VAL Chi-restraints excluded: chain H residue 689 ASN Chi-restraints excluded: chain H residue 695 ASP Chi-restraints excluded: chain N residue 23 LEU Chi-restraints excluded: chain O residue 8 THR Chi-restraints excluded: chain O residue 10 VAL Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 113 SER Chi-restraints excluded: chain Q residue 9 VAL Chi-restraints excluded: chain Q residue 15 GLU Chi-restraints excluded: chain Q residue 37 VAL Chi-restraints excluded: chain Q residue 56 VAL Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 48 GLN Chi-restraints excluded: chain R residue 64 ASP Chi-restraints excluded: chain R residue 85 SER Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 128 SER Chi-restraints excluded: chain R residue 155 THR Chi-restraints excluded: chain T residue 37 LEU Chi-restraints excluded: chain U residue 46 LEU Chi-restraints excluded: chain V residue 5 VAL Chi-restraints excluded: chain V residue 71 THR Chi-restraints excluded: chain V residue 109 THR Chi-restraints excluded: chain V residue 117 GLN Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 9 VAL Chi-restraints excluded: chain Y residue 95 VAL Chi-restraints excluded: chain Y residue 174 VAL Chi-restraints excluded: chain Y residue 190 TYR Chi-restraints excluded: chain Y residue 208 VAL Chi-restraints excluded: chain Y residue 251 LEU Chi-restraints excluded: chain Y residue 282 VAL Chi-restraints excluded: chain Y residue 307 HIS Chi-restraints excluded: chain Z residue 54 THR Chi-restraints excluded: chain Z residue 58 SER Chi-restraints excluded: chain Z residue 75 LEU Chi-restraints excluded: chain Z residue 182 LEU Chi-restraints excluded: chain Z residue 190 TYR Chi-restraints excluded: chain Z residue 209 TYR Chi-restraints excluded: chain Z residue 288 ASP Chi-restraints excluded: chain Z residue 290 VAL Chi-restraints excluded: chain a residue 174 VAL Chi-restraints excluded: chain a residue 232 LYS Chi-restraints excluded: chain a residue 334 GLU Chi-restraints excluded: chain b residue 83 VAL Chi-restraints excluded: chain b residue 197 ILE Chi-restraints excluded: chain b residue 221 HIS Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 338 SER Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 77 VAL Chi-restraints excluded: chain c residue 90 PHE Chi-restraints excluded: chain c residue 138 LEU Chi-restraints excluded: chain c residue 221 HIS Chi-restraints excluded: chain c residue 245 SER Chi-restraints excluded: chain c residue 259 PHE Chi-restraints excluded: chain c residue 283 THR Chi-restraints excluded: chain c residue 289 THR Chi-restraints excluded: chain c residue 329 ASP Chi-restraints excluded: chain d residue 10 THR Chi-restraints excluded: chain d residue 282 VAL Chi-restraints excluded: chain d residue 283 THR Chi-restraints excluded: chain e residue 37 THR Chi-restraints excluded: chain e residue 59 ASP Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 154 ASN Chi-restraints excluded: chain e residue 243 ILE Chi-restraints excluded: chain e residue 341 LYS Chi-restraints excluded: chain e residue 357 THR Chi-restraints excluded: chain e residue 471 ASP Chi-restraints excluded: chain e residue 517 VAL Chi-restraints excluded: chain e residue 520 VAL Chi-restraints excluded: chain e residue 595 CYS Chi-restraints excluded: chain e residue 597 VAL Chi-restraints excluded: chain e residue 734 GLN Chi-restraints excluded: chain f residue 56 ILE Chi-restraints excluded: chain f residue 131 THR Chi-restraints excluded: chain f residue 134 ASP Chi-restraints excluded: chain f residue 139 SER Chi-restraints excluded: chain f residue 239 THR Chi-restraints excluded: chain f residue 252 THR Chi-restraints excluded: chain f residue 297 ILE Chi-restraints excluded: chain f residue 443 VAL Chi-restraints excluded: chain f residue 458 VAL Chi-restraints excluded: chain f residue 477 LEU Chi-restraints excluded: chain f residue 489 SER Chi-restraints excluded: chain f residue 546 LEU Chi-restraints excluded: chain f residue 568 CYS Chi-restraints excluded: chain f residue 606 VAL Chi-restraints excluded: chain f residue 689 ASN Chi-restraints excluded: chain f residue 695 ASP Chi-restraints excluded: chain g residue 73 THR Chi-restraints excluded: chain h residue 8 THR Chi-restraints excluded: chain h residue 10 VAL Chi-restraints excluded: chain h residue 21 SER Chi-restraints excluded: chain h residue 113 SER Chi-restraints excluded: chain i residue 9 VAL Chi-restraints excluded: chain i residue 34 LYS Chi-restraints excluded: chain i residue 37 VAL Chi-restraints excluded: chain i residue 56 VAL Chi-restraints excluded: chain j residue 29 THR Chi-restraints excluded: chain j residue 54 GLU Chi-restraints excluded: chain j residue 64 ASP Chi-restraints excluded: chain j residue 146 LYS Chi-restraints excluded: chain j residue 155 THR Chi-restraints excluded: chain m residue 24 LEU Chi-restraints excluded: chain n residue 5 VAL Chi-restraints excluded: chain n residue 23 SER Chi-restraints excluded: chain n residue 71 THR Chi-restraints excluded: chain n residue 109 THR Chi-restraints excluded: chain n residue 114 ASN Chi-restraints excluded: chain o residue 11 LEU Chi-restraints excluded: chain q residue 9 VAL Chi-restraints excluded: chain q residue 75 LEU Chi-restraints excluded: chain q residue 174 VAL Chi-restraints excluded: chain q residue 190 TYR Chi-restraints excluded: chain q residue 208 VAL Chi-restraints excluded: chain q residue 231 LYS Chi-restraints excluded: chain q residue 282 VAL Chi-restraints excluded: chain r residue 57 GLN Chi-restraints excluded: chain r residue 58 SER Chi-restraints excluded: chain r residue 146 LEU Chi-restraints excluded: chain r residue 182 LEU Chi-restraints excluded: chain r residue 290 VAL Chi-restraints excluded: chain s residue 108 LEU Chi-restraints excluded: chain s residue 174 VAL Chi-restraints excluded: chain s residue 259 PHE Chi-restraints excluded: chain t residue 197 ILE Chi-restraints excluded: chain t residue 209 TYR Chi-restraints excluded: chain t residue 242 LEU Chi-restraints excluded: chain t residue 279 LYS Chi-restraints excluded: chain t residue 283 THR Chi-restraints excluded: chain u residue 77 VAL Chi-restraints excluded: chain u residue 90 PHE Chi-restraints excluded: chain u residue 144 HIS Chi-restraints excluded: chain u residue 147 LEU Chi-restraints excluded: chain u residue 166 LEU Chi-restraints excluded: chain u residue 197 ILE Chi-restraints excluded: chain u residue 207 HIS Chi-restraints excluded: chain u residue 210 VAL Chi-restraints excluded: chain u residue 283 THR Chi-restraints excluded: chain u residue 289 THR Chi-restraints excluded: chain v residue 10 THR Chi-restraints excluded: chain v residue 155 LEU Chi-restraints excluded: chain v residue 203 LEU Chi-restraints excluded: chain v residue 245 SER Chi-restraints excluded: chain v residue 283 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 793 optimal weight: 9.9990 chunk 1064 optimal weight: 10.0000 chunk 306 optimal weight: 20.0000 chunk 921 optimal weight: 7.9990 chunk 147 optimal weight: 0.9990 chunk 277 optimal weight: 10.0000 chunk 1001 optimal weight: 2.9990 chunk 418 optimal weight: 10.0000 chunk 1028 optimal weight: 3.9990 chunk 126 optimal weight: 0.7980 chunk 184 optimal weight: 7.9990 overall best weight: 3.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 19 ASN ** B 276 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 22 ASN L 117 GLN 3 6 ASN ** 4 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 172 GLN G 19 ASN G 192 ASN V 3 GLN ** V 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 137 GLN ** d 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 224 ASN e 644 ASN f 475 ASN n 117 GLN r 57 GLN s 6 ASN ** s 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 2 GLN ** t 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 69 HIS t 172 GLN t 316 GLN ** v 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4192 r_free = 0.4192 target = 0.180201 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3890 r_free = 0.3890 target = 0.153252 restraints weight = 189039.785| |-----------------------------------------------------------------------------| r_work (start): 0.3884 rms_B_bonded: 1.53 r_work: 0.3549 rms_B_bonded: 3.32 restraints_weight: 0.5000 r_work: 0.3486 rms_B_bonded: 4.16 restraints_weight: 0.2500 r_work (final): 0.3486 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7884 moved from start: 0.5161 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.067 151014 Z= 0.312 Angle : 0.703 17.462 214395 Z= 0.314 Chirality : 0.048 1.185 18408 Planarity : 0.006 0.063 27915 Dihedral : 19.032 114.274 26068 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 18.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.97 % Favored : 96.03 % Rotamer: Outliers : 3.22 % Allowed : 20.92 % Favored : 75.85 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 1.04 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: 0.13 (0.07), residues: 12786 helix: 1.01 (0.06), residues: 7311 sheet: -2.25 (0.19), residues: 600 loop : -0.96 (0.09), residues: 4875 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.002 TRP t 13 HIS 0.041 0.002 HIS c 207 PHE 0.048 0.002 PHE 4 148 TYR 0.026 0.002 TYR A 383 ARG 0.014 0.001 ARG E 40 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 48282.36 seconds wall clock time: 835 minutes 39.57 seconds (50139.57 seconds total)