Starting phenix.real_space_refine on Sat Apr 6 18:19:42 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5kmg_8266/04_2024/5kmg_8266_trim_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5kmg_8266/04_2024/5kmg_8266.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5kmg_8266/04_2024/5kmg_8266_trim_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5kmg_8266/04_2024/5kmg_8266_trim_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5kmg_8266/04_2024/5kmg_8266_trim_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5kmg_8266/04_2024/5kmg_8266.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5kmg_8266/04_2024/5kmg_8266.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5kmg_8266/04_2024/5kmg_8266_trim_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5kmg_8266/04_2024/5kmg_8266_trim_updated.pdb" } resolution = 3.5 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.087 sd= 1.213 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians P 70 5.49 5 Mg 14 5.21 5 S 742 5.16 5 C 70210 2.51 5 N 19054 2.21 5 O 21504 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 55": "OE1" <-> "OE2" Residue "B PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 312": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 435": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 55": "OE1" <-> "OE2" Residue "D PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 312": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 435": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 55": "OE1" <-> "OE2" Residue "G PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 312": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 435": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 55": "OE1" <-> "OE2" Residue "J PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 312": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 435": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 55": "OE1" <-> "OE2" Residue "M PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 312": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 435": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 55": "OE1" <-> "OE2" Residue "Q PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 312": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 435": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 55": "OE1" <-> "OE2" Residue "T PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 312": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 435": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 55": "OE1" <-> "OE2" Residue "W PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 312": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 435": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 55": "OE1" <-> "OE2" Residue "Z PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 312": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 435": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 55": "OE1" <-> "OE2" Residue "2 PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 312": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 435": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 55": "OE1" <-> "OE2" Residue "5 PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 312": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 435": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 55": "OE1" <-> "OE2" Residue "8 PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 312": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 435": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 55": "OE1" <-> "OE2" Residue "b PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 312": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 435": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 55": "OE1" <-> "OE2" Residue "e PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 312": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 418": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 435": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.26s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 111594 Number of models: 1 Model: "" Number of chains: 70 Chain: "A" Number of atoms: 3383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3383 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain breaks: 2 Chain: "B" Number of atoms: 3385 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3385 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain: "P" Number of atoms: 1104 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1104 Classifications: {'peptide': 128} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 125} Chain: "A" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 66 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 66 Unusual residues: {'GDP': 1, 'POU': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 3383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3383 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain breaks: 2 Chain: "D" Number of atoms: 3385 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3385 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain: "E" Number of atoms: 1104 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1104 Classifications: {'peptide': 128} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 125} Chain: "C" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 66 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 66 Unusual residues: {'GDP': 1, 'POU': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 3383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3383 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain breaks: 2 Chain: "G" Number of atoms: 3385 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3385 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain: "H" Number of atoms: 1104 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1104 Classifications: {'peptide': 128} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 125} Chain: "F" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "G" Number of atoms: 66 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 66 Unusual residues: {'GDP': 1, 'POU': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "I" Number of atoms: 3383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3383 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain breaks: 2 Chain: "J" Number of atoms: 3385 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3385 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain: "K" Number of atoms: 1104 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1104 Classifications: {'peptide': 128} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 125} Chain: "I" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "J" Number of atoms: 66 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 66 Unusual residues: {'GDP': 1, 'POU': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "L" Number of atoms: 3383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3383 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain breaks: 2 Chain: "M" Number of atoms: 3385 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3385 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain: "N" Number of atoms: 1104 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1104 Classifications: {'peptide': 128} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 125} Chain: "L" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "M" Number of atoms: 66 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 66 Unusual residues: {'GDP': 1, 'POU': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "O" Number of atoms: 3383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3383 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain breaks: 2 Chain: "Q" Number of atoms: 3385 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3385 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain: "R" Number of atoms: 1104 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1104 Classifications: {'peptide': 128} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 125} Chain: "O" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "Q" Number of atoms: 66 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 66 Unusual residues: {'GDP': 1, 'POU': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "S" Number of atoms: 3383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3383 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain breaks: 2 Chain: "T" Number of atoms: 3385 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3385 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain: "U" Number of atoms: 1104 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1104 Classifications: {'peptide': 128} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 125} Chain: "S" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "T" Number of atoms: 66 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 66 Unusual residues: {'GDP': 1, 'POU': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "V" Number of atoms: 3383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3383 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain breaks: 2 Chain: "W" Number of atoms: 3385 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3385 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain: "X" Number of atoms: 1104 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1104 Classifications: {'peptide': 128} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 125} Chain: "V" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "W" Number of atoms: 66 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 66 Unusual residues: {'GDP': 1, 'POU': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "Y" Number of atoms: 3383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3383 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain breaks: 2 Chain: "Z" Number of atoms: 3385 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3385 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain: "0" Number of atoms: 1104 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1104 Classifications: {'peptide': 128} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 125} Chain: "Y" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "Z" Number of atoms: 66 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 66 Unusual residues: {'GDP': 1, 'POU': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "1" Number of atoms: 3383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3383 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain breaks: 2 Chain: "2" Number of atoms: 3385 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3385 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain: "3" Number of atoms: 1104 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1104 Classifications: {'peptide': 128} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 125} Chain: "1" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "2" Number of atoms: 66 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 66 Unusual residues: {'GDP': 1, 'POU': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "4" Number of atoms: 3383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3383 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain breaks: 2 Chain: "5" Number of atoms: 3385 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3385 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain: "6" Number of atoms: 1104 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1104 Classifications: {'peptide': 128} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 125} Chain: "4" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "5" Number of atoms: 66 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 66 Unusual residues: {'GDP': 1, 'POU': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "7" Number of atoms: 3383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3383 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain breaks: 2 Chain: "8" Number of atoms: 3385 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3385 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain: "9" Number of atoms: 1104 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1104 Classifications: {'peptide': 128} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 125} Chain: "7" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "8" Number of atoms: 66 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 66 Unusual residues: {'GDP': 1, 'POU': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "a" Number of atoms: 3383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3383 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain breaks: 2 Chain: "b" Number of atoms: 3385 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3385 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain: "c" Number of atoms: 1104 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1104 Classifications: {'peptide': 128} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 125} Chain: "a" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "b" Number of atoms: 66 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 66 Unusual residues: {'GDP': 1, 'POU': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "d" Number of atoms: 3383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3383 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain breaks: 2 Chain: "e" Number of atoms: 3385 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3385 Classifications: {'peptide': 431} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 410} Chain: "f" Number of atoms: 1104 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1104 Classifications: {'peptide': 128} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 125} Chain: "d" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "e" Number of atoms: 66 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 66 Unusual residues: {'GDP': 1, 'POU': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 40.23, per 1000 atoms: 0.36 Number of scatterers: 111594 At special positions: 0 Unit cell: (405.24, 396, 224.4, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 742 16.00 P 70 15.00 Mg 14 11.99 O 21504 8.00 N 19054 7.00 C 70210 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 31.58 Conformation dependent library (CDL) restraints added in 14.1 seconds 27440 Ramachandran restraints generated. 13720 Oldfield, 0 Emsley, 13720 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 25816 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: 532 helices and 42 sheets defined 58.6% alpha, 12.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 23.94 Creating SS restraints... Processing helix chain 'A' and resid 10 through 29 Processing helix chain 'A' and resid 71 through 81 removed outlier: 4.261A pdb=" N ILE A 75 " --> pdb=" O GLU A 71 " (cutoff:3.500A) Processing helix chain 'A' and resid 88 through 93 removed outlier: 4.167A pdb=" N LEU A 92 " --> pdb=" O HIS A 88 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N ILE A 93 " --> pdb=" O PRO A 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 88 through 93' Processing helix chain 'A' and resid 102 through 108 Processing helix chain 'A' and resid 109 through 130 removed outlier: 4.879A pdb=" N GLU A 113 " --> pdb=" O THR A 109 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE A 114 " --> pdb=" O ILE A 110 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N ASP A 116 " --> pdb=" O LYS A 112 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEU A 117 " --> pdb=" O GLU A 113 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN A 128 " --> pdb=" O LYS A 124 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N CYS A 129 " --> pdb=" O LEU A 125 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N THR A 130 " --> pdb=" O ALA A 126 " (cutoff:3.500A) Processing helix chain 'A' and resid 147 through 161 removed outlier: 4.248A pdb=" N VAL A 159 " --> pdb=" O GLU A 155 " (cutoff:3.500A) Processing helix chain 'A' and resid 182 through 198 removed outlier: 3.805A pdb=" N THR A 193 " --> pdb=" O LEU A 189 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLU A 196 " --> pdb=" O HIS A 192 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N HIS A 197 " --> pdb=" O THR A 193 " (cutoff:3.500A) Processing helix chain 'A' and resid 205 through 216 Processing helix chain 'A' and resid 226 through 240 Processing helix chain 'A' and resid 251 through 259 removed outlier: 3.988A pdb=" N PHE A 255 " --> pdb=" O ASP A 251 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N GLN A 256 " --> pdb=" O LEU A 252 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N THR A 257 " --> pdb=" O THR A 253 " (cutoff:3.500A) Processing helix chain 'A' and resid 277 through 284 removed outlier: 4.238A pdb=" N HIS A 283 " --> pdb=" O GLU A 279 " (cutoff:3.500A) Processing helix chain 'A' and resid 287 through 298 removed outlier: 3.890A pdb=" N PHE A 296 " --> pdb=" O THR A 292 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU A 297 " --> pdb=" O ASN A 293 " (cutoff:3.500A) Proline residue: A 298 - end of helix Processing helix chain 'A' and resid 306 through 311 removed outlier: 4.584A pdb=" N GLY A 310 " --> pdb=" O ASP A 306 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N LYS A 311 " --> pdb=" O PRO A 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 306 through 311' Processing helix chain 'A' and resid 324 through 339 removed outlier: 5.251A pdb=" N ARG A 339 " --> pdb=" O ILE A 335 " (cutoff:3.500A) Processing helix chain 'A' and resid 381 through 400 removed outlier: 4.937A pdb=" N ALA A 385 " --> pdb=" O THR A 381 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N GLU A 386 " --> pdb=" O THR A 382 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N ALA A 387 " --> pdb=" O ALA A 383 " (cutoff:3.500A) Processing helix chain 'A' and resid 404 through 412 removed outlier: 4.084A pdb=" N TYR A 408 " --> pdb=" O PHE A 404 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N GLU A 411 " --> pdb=" O TRP A 407 " (cutoff:3.500A) Processing helix chain 'A' and resid 414 through 438 removed outlier: 3.807A pdb=" N PHE A 418 " --> pdb=" O GLU A 414 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N SER A 419 " --> pdb=" O GLU A 415 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N ASP A 438 " --> pdb=" O GLU A 434 " (cutoff:3.500A) Processing helix chain 'C' and resid 10 through 29 Processing helix chain 'C' and resid 71 through 81 removed outlier: 4.261A pdb=" N ILE C 75 " --> pdb=" O GLU C 71 " (cutoff:3.500A) Processing helix chain 'C' and resid 88 through 93 removed outlier: 4.167A pdb=" N LEU C 92 " --> pdb=" O HIS C 88 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N ILE C 93 " --> pdb=" O PRO C 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 88 through 93' Processing helix chain 'C' and resid 102 through 108 Processing helix chain 'C' and resid 109 through 130 removed outlier: 4.879A pdb=" N GLU C 113 " --> pdb=" O THR C 109 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE C 114 " --> pdb=" O ILE C 110 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N ASP C 116 " --> pdb=" O LYS C 112 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEU C 117 " --> pdb=" O GLU C 113 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN C 128 " --> pdb=" O LYS C 124 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N CYS C 129 " --> pdb=" O LEU C 125 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N THR C 130 " --> pdb=" O ALA C 126 " (cutoff:3.500A) Processing helix chain 'C' and resid 147 through 161 removed outlier: 4.248A pdb=" N VAL C 159 " --> pdb=" O GLU C 155 " (cutoff:3.500A) Processing helix chain 'C' and resid 182 through 198 removed outlier: 3.805A pdb=" N THR C 193 " --> pdb=" O LEU C 189 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLU C 196 " --> pdb=" O HIS C 192 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N HIS C 197 " --> pdb=" O THR C 193 " (cutoff:3.500A) Processing helix chain 'C' and resid 205 through 216 Processing helix chain 'C' and resid 226 through 240 Processing helix chain 'C' and resid 251 through 259 removed outlier: 3.988A pdb=" N PHE C 255 " --> pdb=" O ASP C 251 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N GLN C 256 " --> pdb=" O LEU C 252 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N THR C 257 " --> pdb=" O THR C 253 " (cutoff:3.500A) Processing helix chain 'C' and resid 277 through 284 removed outlier: 4.238A pdb=" N HIS C 283 " --> pdb=" O GLU C 279 " (cutoff:3.500A) Processing helix chain 'C' and resid 287 through 298 removed outlier: 3.890A pdb=" N PHE C 296 " --> pdb=" O THR C 292 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU C 297 " --> pdb=" O ASN C 293 " (cutoff:3.500A) Proline residue: C 298 - end of helix Processing helix chain 'C' and resid 306 through 311 removed outlier: 4.584A pdb=" N GLY C 310 " --> pdb=" O ASP C 306 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N LYS C 311 " --> pdb=" O PRO C 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 306 through 311' Processing helix chain 'C' and resid 324 through 339 removed outlier: 5.251A pdb=" N ARG C 339 " --> pdb=" O ILE C 335 " (cutoff:3.500A) Processing helix chain 'C' and resid 381 through 400 removed outlier: 4.937A pdb=" N ALA C 385 " --> pdb=" O THR C 381 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N GLU C 386 " --> pdb=" O THR C 382 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N ALA C 387 " --> pdb=" O ALA C 383 " (cutoff:3.500A) Processing helix chain 'C' and resid 404 through 412 removed outlier: 4.083A pdb=" N TYR C 408 " --> pdb=" O PHE C 404 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N GLU C 411 " --> pdb=" O TRP C 407 " (cutoff:3.500A) Processing helix chain 'C' and resid 414 through 438 removed outlier: 3.807A pdb=" N PHE C 418 " --> pdb=" O GLU C 414 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N SER C 419 " --> pdb=" O GLU C 415 " (cutoff:3.500A) removed outlier: 5.053A pdb=" N ASP C 438 " --> pdb=" O GLU C 434 " (cutoff:3.500A) Processing helix chain 'F' and resid 10 through 29 Processing helix chain 'F' and resid 71 through 81 removed outlier: 4.261A pdb=" N ILE F 75 " --> pdb=" O GLU F 71 " (cutoff:3.500A) Processing helix chain 'F' and resid 88 through 93 removed outlier: 4.167A pdb=" N LEU F 92 " --> pdb=" O HIS F 88 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N ILE F 93 " --> pdb=" O PRO F 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 88 through 93' Processing helix chain 'F' and resid 102 through 108 Processing helix chain 'F' and resid 109 through 130 removed outlier: 4.879A pdb=" N GLU F 113 " --> pdb=" O THR F 109 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ILE F 114 " --> pdb=" O ILE F 110 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N ASP F 116 " --> pdb=" O LYS F 112 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N LEU F 117 " --> pdb=" O GLU F 113 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN F 128 " --> pdb=" O LYS F 124 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N CYS F 129 " --> pdb=" O LEU F 125 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N THR F 130 " --> pdb=" O ALA F 126 " (cutoff:3.500A) Processing helix chain 'F' and resid 147 through 161 removed outlier: 4.248A pdb=" N VAL F 159 " --> pdb=" O GLU F 155 " (cutoff:3.500A) Processing helix chain 'F' and resid 182 through 198 removed outlier: 3.805A pdb=" N THR F 193 " --> pdb=" O LEU F 189 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLU F 196 " --> pdb=" O HIS F 192 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N HIS F 197 " --> pdb=" O THR F 193 " (cutoff:3.500A) Processing helix chain 'F' and resid 205 through 216 Processing helix chain 'F' and resid 226 through 240 Processing helix chain 'F' and resid 251 through 259 removed outlier: 3.988A pdb=" N PHE F 255 " --> pdb=" O ASP F 251 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N GLN F 256 " --> pdb=" O LEU F 252 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N THR F 257 " --> pdb=" O THR F 253 " (cutoff:3.500A) Processing helix chain 'F' and resid 277 through 284 removed outlier: 4.238A pdb=" N HIS F 283 " --> pdb=" O GLU F 279 " (cutoff:3.500A) Processing helix chain 'F' and resid 287 through 298 removed outlier: 3.889A pdb=" N PHE F 296 " --> pdb=" O THR F 292 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU F 297 " --> pdb=" O ASN F 293 " (cutoff:3.500A) Proline residue: F 298 - end of helix Processing helix chain 'F' and resid 306 through 311 removed outlier: 4.585A pdb=" N GLY F 310 " --> pdb=" O ASP F 306 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N LYS F 311 " --> pdb=" O PRO F 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 306 through 311' Processing helix chain 'F' and resid 324 through 339 removed outlier: 5.251A pdb=" N ARG F 339 " --> pdb=" O ILE F 335 " (cutoff:3.500A) Processing helix chain 'F' and resid 381 through 400 removed outlier: 4.937A pdb=" N ALA F 385 " --> pdb=" O THR F 381 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N GLU F 386 " --> pdb=" O THR F 382 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N ALA F 387 " --> pdb=" O ALA F 383 " (cutoff:3.500A) Processing helix chain 'F' and resid 404 through 412 removed outlier: 4.084A pdb=" N TYR F 408 " --> pdb=" O PHE F 404 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N GLU F 411 " --> pdb=" O TRP F 407 " (cutoff:3.500A) Processing helix chain 'F' and resid 414 through 438 removed outlier: 3.807A pdb=" N PHE F 418 " --> pdb=" O GLU F 414 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N SER F 419 " --> pdb=" O GLU F 415 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N ASP F 438 " --> pdb=" O GLU F 434 " (cutoff:3.500A) Processing helix chain 'I' and resid 10 through 29 Processing helix chain 'I' and resid 71 through 81 removed outlier: 4.261A pdb=" N ILE I 75 " --> pdb=" O GLU I 71 " (cutoff:3.500A) Processing helix chain 'I' and resid 88 through 93 removed outlier: 4.168A pdb=" N LEU I 92 " --> pdb=" O HIS I 88 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N ILE I 93 " --> pdb=" O PRO I 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 88 through 93' Processing helix chain 'I' and resid 102 through 108 Processing helix chain 'I' and resid 109 through 130 removed outlier: 4.879A pdb=" N GLU I 113 " --> pdb=" O THR I 109 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE I 114 " --> pdb=" O ILE I 110 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N ASP I 116 " --> pdb=" O LYS I 112 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEU I 117 " --> pdb=" O GLU I 113 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN I 128 " --> pdb=" O LYS I 124 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N CYS I 129 " --> pdb=" O LEU I 125 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N THR I 130 " --> pdb=" O ALA I 126 " (cutoff:3.500A) Processing helix chain 'I' and resid 147 through 161 removed outlier: 4.248A pdb=" N VAL I 159 " --> pdb=" O GLU I 155 " (cutoff:3.500A) Processing helix chain 'I' and resid 182 through 198 removed outlier: 3.805A pdb=" N THR I 193 " --> pdb=" O LEU I 189 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLU I 196 " --> pdb=" O HIS I 192 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N HIS I 197 " --> pdb=" O THR I 193 " (cutoff:3.500A) Processing helix chain 'I' and resid 205 through 216 Processing helix chain 'I' and resid 226 through 240 Processing helix chain 'I' and resid 251 through 259 removed outlier: 3.988A pdb=" N PHE I 255 " --> pdb=" O ASP I 251 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N GLN I 256 " --> pdb=" O LEU I 252 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N THR I 257 " --> pdb=" O THR I 253 " (cutoff:3.500A) Processing helix chain 'I' and resid 277 through 284 removed outlier: 4.238A pdb=" N HIS I 283 " --> pdb=" O GLU I 279 " (cutoff:3.500A) Processing helix chain 'I' and resid 287 through 298 removed outlier: 3.890A pdb=" N PHE I 296 " --> pdb=" O THR I 292 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU I 297 " --> pdb=" O ASN I 293 " (cutoff:3.500A) Proline residue: I 298 - end of helix Processing helix chain 'I' and resid 306 through 311 removed outlier: 4.584A pdb=" N GLY I 310 " --> pdb=" O ASP I 306 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N LYS I 311 " --> pdb=" O PRO I 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 306 through 311' Processing helix chain 'I' and resid 324 through 339 removed outlier: 5.251A pdb=" N ARG I 339 " --> pdb=" O ILE I 335 " (cutoff:3.500A) Processing helix chain 'I' and resid 381 through 400 removed outlier: 4.937A pdb=" N ALA I 385 " --> pdb=" O THR I 381 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N GLU I 386 " --> pdb=" O THR I 382 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N ALA I 387 " --> pdb=" O ALA I 383 " (cutoff:3.500A) Processing helix chain 'I' and resid 404 through 412 removed outlier: 4.084A pdb=" N TYR I 408 " --> pdb=" O PHE I 404 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N GLU I 411 " --> pdb=" O TRP I 407 " (cutoff:3.500A) Processing helix chain 'I' and resid 414 through 438 removed outlier: 3.807A pdb=" N PHE I 418 " --> pdb=" O GLU I 414 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N SER I 419 " --> pdb=" O GLU I 415 " (cutoff:3.500A) removed outlier: 5.053A pdb=" N ASP I 438 " --> pdb=" O GLU I 434 " (cutoff:3.500A) Processing helix chain 'L' and resid 10 through 29 Processing helix chain 'L' and resid 71 through 81 removed outlier: 4.260A pdb=" N ILE L 75 " --> pdb=" O GLU L 71 " (cutoff:3.500A) Processing helix chain 'L' and resid 88 through 93 removed outlier: 4.168A pdb=" N LEU L 92 " --> pdb=" O HIS L 88 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N ILE L 93 " --> pdb=" O PRO L 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 88 through 93' Processing helix chain 'L' and resid 102 through 108 Processing helix chain 'L' and resid 109 through 130 removed outlier: 4.879A pdb=" N GLU L 113 " --> pdb=" O THR L 109 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE L 114 " --> pdb=" O ILE L 110 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N ASP L 116 " --> pdb=" O LYS L 112 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEU L 117 " --> pdb=" O GLU L 113 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN L 128 " --> pdb=" O LYS L 124 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N CYS L 129 " --> pdb=" O LEU L 125 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N THR L 130 " --> pdb=" O ALA L 126 " (cutoff:3.500A) Processing helix chain 'L' and resid 147 through 161 removed outlier: 4.247A pdb=" N VAL L 159 " --> pdb=" O GLU L 155 " (cutoff:3.500A) Processing helix chain 'L' and resid 182 through 198 removed outlier: 3.805A pdb=" N THR L 193 " --> pdb=" O LEU L 189 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLU L 196 " --> pdb=" O HIS L 192 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N HIS L 197 " --> pdb=" O THR L 193 " (cutoff:3.500A) Processing helix chain 'L' and resid 205 through 216 Processing helix chain 'L' and resid 226 through 240 Processing helix chain 'L' and resid 251 through 259 removed outlier: 3.988A pdb=" N PHE L 255 " --> pdb=" O ASP L 251 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N GLN L 256 " --> pdb=" O LEU L 252 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N THR L 257 " --> pdb=" O THR L 253 " (cutoff:3.500A) Processing helix chain 'L' and resid 277 through 284 removed outlier: 4.238A pdb=" N HIS L 283 " --> pdb=" O GLU L 279 " (cutoff:3.500A) Processing helix chain 'L' and resid 287 through 298 removed outlier: 3.890A pdb=" N PHE L 296 " --> pdb=" O THR L 292 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU L 297 " --> pdb=" O ASN L 293 " (cutoff:3.500A) Proline residue: L 298 - end of helix Processing helix chain 'L' and resid 306 through 311 removed outlier: 4.584A pdb=" N GLY L 310 " --> pdb=" O ASP L 306 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N LYS L 311 " --> pdb=" O PRO L 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 306 through 311' Processing helix chain 'L' and resid 324 through 339 removed outlier: 5.251A pdb=" N ARG L 339 " --> pdb=" O ILE L 335 " (cutoff:3.500A) Processing helix chain 'L' and resid 381 through 400 removed outlier: 4.937A pdb=" N ALA L 385 " --> pdb=" O THR L 381 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N GLU L 386 " --> pdb=" O THR L 382 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N ALA L 387 " --> pdb=" O ALA L 383 " (cutoff:3.500A) Processing helix chain 'L' and resid 404 through 412 removed outlier: 4.083A pdb=" N TYR L 408 " --> pdb=" O PHE L 404 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N GLU L 411 " --> pdb=" O TRP L 407 " (cutoff:3.500A) Processing helix chain 'L' and resid 414 through 438 removed outlier: 3.807A pdb=" N PHE L 418 " --> pdb=" O GLU L 414 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N SER L 419 " --> pdb=" O GLU L 415 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N ASP L 438 " --> pdb=" O GLU L 434 " (cutoff:3.500A) Processing helix chain 'O' and resid 10 through 29 Processing helix chain 'O' and resid 71 through 81 removed outlier: 4.261A pdb=" N ILE O 75 " --> pdb=" O GLU O 71 " (cutoff:3.500A) Processing helix chain 'O' and resid 88 through 93 removed outlier: 4.168A pdb=" N LEU O 92 " --> pdb=" O HIS O 88 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N ILE O 93 " --> pdb=" O PRO O 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 88 through 93' Processing helix chain 'O' and resid 102 through 108 Processing helix chain 'O' and resid 109 through 130 removed outlier: 4.879A pdb=" N GLU O 113 " --> pdb=" O THR O 109 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE O 114 " --> pdb=" O ILE O 110 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N ASP O 116 " --> pdb=" O LYS O 112 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEU O 117 " --> pdb=" O GLU O 113 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN O 128 " --> pdb=" O LYS O 124 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N CYS O 129 " --> pdb=" O LEU O 125 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N THR O 130 " --> pdb=" O ALA O 126 " (cutoff:3.500A) Processing helix chain 'O' and resid 147 through 161 removed outlier: 4.248A pdb=" N VAL O 159 " --> pdb=" O GLU O 155 " (cutoff:3.500A) Processing helix chain 'O' and resid 182 through 198 removed outlier: 3.805A pdb=" N THR O 193 " --> pdb=" O LEU O 189 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLU O 196 " --> pdb=" O HIS O 192 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N HIS O 197 " --> pdb=" O THR O 193 " (cutoff:3.500A) Processing helix chain 'O' and resid 205 through 216 Processing helix chain 'O' and resid 226 through 240 Processing helix chain 'O' and resid 251 through 259 removed outlier: 3.989A pdb=" N PHE O 255 " --> pdb=" O ASP O 251 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N GLN O 256 " --> pdb=" O LEU O 252 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N THR O 257 " --> pdb=" O THR O 253 " (cutoff:3.500A) Processing helix chain 'O' and resid 277 through 284 removed outlier: 4.238A pdb=" N HIS O 283 " --> pdb=" O GLU O 279 " (cutoff:3.500A) Processing helix chain 'O' and resid 287 through 298 removed outlier: 3.890A pdb=" N PHE O 296 " --> pdb=" O THR O 292 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU O 297 " --> pdb=" O ASN O 293 " (cutoff:3.500A) Proline residue: O 298 - end of helix Processing helix chain 'O' and resid 306 through 311 removed outlier: 4.585A pdb=" N GLY O 310 " --> pdb=" O ASP O 306 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N LYS O 311 " --> pdb=" O PRO O 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 306 through 311' Processing helix chain 'O' and resid 324 through 339 removed outlier: 5.251A pdb=" N ARG O 339 " --> pdb=" O ILE O 335 " (cutoff:3.500A) Processing helix chain 'O' and resid 381 through 400 removed outlier: 4.937A pdb=" N ALA O 385 " --> pdb=" O THR O 381 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N GLU O 386 " --> pdb=" O THR O 382 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N ALA O 387 " --> pdb=" O ALA O 383 " (cutoff:3.500A) Processing helix chain 'O' and resid 404 through 412 removed outlier: 4.084A pdb=" N TYR O 408 " --> pdb=" O PHE O 404 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N GLU O 411 " --> pdb=" O TRP O 407 " (cutoff:3.500A) Processing helix chain 'O' and resid 414 through 438 removed outlier: 3.807A pdb=" N PHE O 418 " --> pdb=" O GLU O 414 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N SER O 419 " --> pdb=" O GLU O 415 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N ASP O 438 " --> pdb=" O GLU O 434 " (cutoff:3.500A) Processing helix chain 'S' and resid 10 through 29 Processing helix chain 'S' and resid 71 through 81 removed outlier: 4.261A pdb=" N ILE S 75 " --> pdb=" O GLU S 71 " (cutoff:3.500A) Processing helix chain 'S' and resid 88 through 93 removed outlier: 4.167A pdb=" N LEU S 92 " --> pdb=" O HIS S 88 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N ILE S 93 " --> pdb=" O PRO S 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 88 through 93' Processing helix chain 'S' and resid 102 through 108 Processing helix chain 'S' and resid 109 through 130 removed outlier: 4.879A pdb=" N GLU S 113 " --> pdb=" O THR S 109 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE S 114 " --> pdb=" O ILE S 110 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N ASP S 116 " --> pdb=" O LYS S 112 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEU S 117 " --> pdb=" O GLU S 113 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN S 128 " --> pdb=" O LYS S 124 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N CYS S 129 " --> pdb=" O LEU S 125 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N THR S 130 " --> pdb=" O ALA S 126 " (cutoff:3.500A) Processing helix chain 'S' and resid 147 through 161 removed outlier: 4.248A pdb=" N VAL S 159 " --> pdb=" O GLU S 155 " (cutoff:3.500A) Processing helix chain 'S' and resid 182 through 198 removed outlier: 3.805A pdb=" N THR S 193 " --> pdb=" O LEU S 189 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLU S 196 " --> pdb=" O HIS S 192 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N HIS S 197 " --> pdb=" O THR S 193 " (cutoff:3.500A) Processing helix chain 'S' and resid 205 through 216 Processing helix chain 'S' and resid 226 through 240 Processing helix chain 'S' and resid 251 through 259 removed outlier: 3.989A pdb=" N PHE S 255 " --> pdb=" O ASP S 251 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N GLN S 256 " --> pdb=" O LEU S 252 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N THR S 257 " --> pdb=" O THR S 253 " (cutoff:3.500A) Processing helix chain 'S' and resid 277 through 284 removed outlier: 4.238A pdb=" N HIS S 283 " --> pdb=" O GLU S 279 " (cutoff:3.500A) Processing helix chain 'S' and resid 287 through 298 removed outlier: 3.890A pdb=" N PHE S 296 " --> pdb=" O THR S 292 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU S 297 " --> pdb=" O ASN S 293 " (cutoff:3.500A) Proline residue: S 298 - end of helix Processing helix chain 'S' and resid 306 through 311 removed outlier: 4.584A pdb=" N GLY S 310 " --> pdb=" O ASP S 306 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N LYS S 311 " --> pdb=" O PRO S 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 306 through 311' Processing helix chain 'S' and resid 324 through 339 removed outlier: 5.251A pdb=" N ARG S 339 " --> pdb=" O ILE S 335 " (cutoff:3.500A) Processing helix chain 'S' and resid 381 through 400 removed outlier: 4.937A pdb=" N ALA S 385 " --> pdb=" O THR S 381 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N GLU S 386 " --> pdb=" O THR S 382 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N ALA S 387 " --> pdb=" O ALA S 383 " (cutoff:3.500A) Processing helix chain 'S' and resid 404 through 412 removed outlier: 4.084A pdb=" N TYR S 408 " --> pdb=" O PHE S 404 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N GLU S 411 " --> pdb=" O TRP S 407 " (cutoff:3.500A) Processing helix chain 'S' and resid 414 through 438 removed outlier: 3.807A pdb=" N PHE S 418 " --> pdb=" O GLU S 414 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N SER S 419 " --> pdb=" O GLU S 415 " (cutoff:3.500A) removed outlier: 5.053A pdb=" N ASP S 438 " --> pdb=" O GLU S 434 " (cutoff:3.500A) Processing helix chain 'V' and resid 10 through 29 Processing helix chain 'V' and resid 71 through 81 removed outlier: 4.261A pdb=" N ILE V 75 " --> pdb=" O GLU V 71 " (cutoff:3.500A) Processing helix chain 'V' and resid 88 through 93 removed outlier: 4.168A pdb=" N LEU V 92 " --> pdb=" O HIS V 88 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N ILE V 93 " --> pdb=" O PRO V 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 88 through 93' Processing helix chain 'V' and resid 102 through 108 Processing helix chain 'V' and resid 109 through 130 removed outlier: 4.879A pdb=" N GLU V 113 " --> pdb=" O THR V 109 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE V 114 " --> pdb=" O ILE V 110 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N ASP V 116 " --> pdb=" O LYS V 112 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEU V 117 " --> pdb=" O GLU V 113 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN V 128 " --> pdb=" O LYS V 124 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N CYS V 129 " --> pdb=" O LEU V 125 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N THR V 130 " --> pdb=" O ALA V 126 " (cutoff:3.500A) Processing helix chain 'V' and resid 147 through 161 removed outlier: 4.248A pdb=" N VAL V 159 " --> pdb=" O GLU V 155 " (cutoff:3.500A) Processing helix chain 'V' and resid 182 through 198 removed outlier: 3.805A pdb=" N THR V 193 " --> pdb=" O LEU V 189 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLU V 196 " --> pdb=" O HIS V 192 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N HIS V 197 " --> pdb=" O THR V 193 " (cutoff:3.500A) Processing helix chain 'V' and resid 205 through 216 Processing helix chain 'V' and resid 226 through 240 Processing helix chain 'V' and resid 251 through 259 removed outlier: 3.989A pdb=" N PHE V 255 " --> pdb=" O ASP V 251 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N GLN V 256 " --> pdb=" O LEU V 252 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N THR V 257 " --> pdb=" O THR V 253 " (cutoff:3.500A) Processing helix chain 'V' and resid 277 through 284 removed outlier: 4.238A pdb=" N HIS V 283 " --> pdb=" O GLU V 279 " (cutoff:3.500A) Processing helix chain 'V' and resid 287 through 298 removed outlier: 3.890A pdb=" N PHE V 296 " --> pdb=" O THR V 292 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU V 297 " --> pdb=" O ASN V 293 " (cutoff:3.500A) Proline residue: V 298 - end of helix Processing helix chain 'V' and resid 306 through 311 removed outlier: 4.584A pdb=" N GLY V 310 " --> pdb=" O ASP V 306 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N LYS V 311 " --> pdb=" O PRO V 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 306 through 311' Processing helix chain 'V' and resid 324 through 339 removed outlier: 5.251A pdb=" N ARG V 339 " --> pdb=" O ILE V 335 " (cutoff:3.500A) Processing helix chain 'V' and resid 381 through 400 removed outlier: 4.937A pdb=" N ALA V 385 " --> pdb=" O THR V 381 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N GLU V 386 " --> pdb=" O THR V 382 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N ALA V 387 " --> pdb=" O ALA V 383 " (cutoff:3.500A) Processing helix chain 'V' and resid 404 through 412 removed outlier: 4.084A pdb=" N TYR V 408 " --> pdb=" O PHE V 404 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N GLU V 411 " --> pdb=" O TRP V 407 " (cutoff:3.500A) Processing helix chain 'V' and resid 414 through 438 removed outlier: 3.807A pdb=" N PHE V 418 " --> pdb=" O GLU V 414 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N SER V 419 " --> pdb=" O GLU V 415 " (cutoff:3.500A) removed outlier: 5.053A pdb=" N ASP V 438 " --> pdb=" O GLU V 434 " (cutoff:3.500A) Processing helix chain 'Y' and resid 10 through 29 Processing helix chain 'Y' and resid 71 through 81 removed outlier: 4.261A pdb=" N ILE Y 75 " --> pdb=" O GLU Y 71 " (cutoff:3.500A) Processing helix chain 'Y' and resid 88 through 93 removed outlier: 4.168A pdb=" N LEU Y 92 " --> pdb=" O HIS Y 88 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N ILE Y 93 " --> pdb=" O PRO Y 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 88 through 93' Processing helix chain 'Y' and resid 102 through 108 Processing helix chain 'Y' and resid 109 through 130 removed outlier: 4.879A pdb=" N GLU Y 113 " --> pdb=" O THR Y 109 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE Y 114 " --> pdb=" O ILE Y 110 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N ASP Y 116 " --> pdb=" O LYS Y 112 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEU Y 117 " --> pdb=" O GLU Y 113 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN Y 128 " --> pdb=" O LYS Y 124 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N CYS Y 129 " --> pdb=" O LEU Y 125 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N THR Y 130 " --> pdb=" O ALA Y 126 " (cutoff:3.500A) Processing helix chain 'Y' and resid 147 through 161 removed outlier: 4.248A pdb=" N VAL Y 159 " --> pdb=" O GLU Y 155 " (cutoff:3.500A) Processing helix chain 'Y' and resid 182 through 198 removed outlier: 3.805A pdb=" N THR Y 193 " --> pdb=" O LEU Y 189 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLU Y 196 " --> pdb=" O HIS Y 192 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N HIS Y 197 " --> pdb=" O THR Y 193 " (cutoff:3.500A) Processing helix chain 'Y' and resid 205 through 216 Processing helix chain 'Y' and resid 226 through 240 Processing helix chain 'Y' and resid 251 through 259 removed outlier: 3.988A pdb=" N PHE Y 255 " --> pdb=" O ASP Y 251 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N GLN Y 256 " --> pdb=" O LEU Y 252 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N THR Y 257 " --> pdb=" O THR Y 253 " (cutoff:3.500A) Processing helix chain 'Y' and resid 277 through 284 removed outlier: 4.238A pdb=" N HIS Y 283 " --> pdb=" O GLU Y 279 " (cutoff:3.500A) Processing helix chain 'Y' and resid 287 through 298 removed outlier: 3.890A pdb=" N PHE Y 296 " --> pdb=" O THR Y 292 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU Y 297 " --> pdb=" O ASN Y 293 " (cutoff:3.500A) Proline residue: Y 298 - end of helix Processing helix chain 'Y' and resid 306 through 311 removed outlier: 4.585A pdb=" N GLY Y 310 " --> pdb=" O ASP Y 306 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N LYS Y 311 " --> pdb=" O PRO Y 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 306 through 311' Processing helix chain 'Y' and resid 324 through 339 removed outlier: 5.252A pdb=" N ARG Y 339 " --> pdb=" O ILE Y 335 " (cutoff:3.500A) Processing helix chain 'Y' and resid 381 through 400 removed outlier: 4.937A pdb=" N ALA Y 385 " --> pdb=" O THR Y 381 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N GLU Y 386 " --> pdb=" O THR Y 382 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N ALA Y 387 " --> pdb=" O ALA Y 383 " (cutoff:3.500A) Processing helix chain 'Y' and resid 404 through 412 removed outlier: 4.083A pdb=" N TYR Y 408 " --> pdb=" O PHE Y 404 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N GLU Y 411 " --> pdb=" O TRP Y 407 " (cutoff:3.500A) Processing helix chain 'Y' and resid 414 through 438 removed outlier: 3.807A pdb=" N PHE Y 418 " --> pdb=" O GLU Y 414 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N SER Y 419 " --> pdb=" O GLU Y 415 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N ASP Y 438 " --> pdb=" O GLU Y 434 " (cutoff:3.500A) Processing helix chain '1' and resid 10 through 29 Processing helix chain '1' and resid 71 through 81 removed outlier: 4.260A pdb=" N ILE 1 75 " --> pdb=" O GLU 1 71 " (cutoff:3.500A) Processing helix chain '1' and resid 88 through 93 removed outlier: 4.167A pdb=" N LEU 1 92 " --> pdb=" O HIS 1 88 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N ILE 1 93 " --> pdb=" O PRO 1 89 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 88 through 93' Processing helix chain '1' and resid 102 through 108 Processing helix chain '1' and resid 109 through 130 removed outlier: 4.879A pdb=" N GLU 1 113 " --> pdb=" O THR 1 109 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE 1 114 " --> pdb=" O ILE 1 110 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N ASP 1 116 " --> pdb=" O LYS 1 112 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEU 1 117 " --> pdb=" O GLU 1 113 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN 1 128 " --> pdb=" O LYS 1 124 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N CYS 1 129 " --> pdb=" O LEU 1 125 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N THR 1 130 " --> pdb=" O ALA 1 126 " (cutoff:3.500A) Processing helix chain '1' and resid 147 through 161 removed outlier: 4.248A pdb=" N VAL 1 159 " --> pdb=" O GLU 1 155 " (cutoff:3.500A) Processing helix chain '1' and resid 182 through 198 removed outlier: 3.805A pdb=" N THR 1 193 " --> pdb=" O LEU 1 189 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLU 1 196 " --> pdb=" O HIS 1 192 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N HIS 1 197 " --> pdb=" O THR 1 193 " (cutoff:3.500A) Processing helix chain '1' and resid 205 through 216 Processing helix chain '1' and resid 226 through 240 Processing helix chain '1' and resid 251 through 259 removed outlier: 3.988A pdb=" N PHE 1 255 " --> pdb=" O ASP 1 251 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N GLN 1 256 " --> pdb=" O LEU 1 252 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N THR 1 257 " --> pdb=" O THR 1 253 " (cutoff:3.500A) Processing helix chain '1' and resid 277 through 284 removed outlier: 4.238A pdb=" N HIS 1 283 " --> pdb=" O GLU 1 279 " (cutoff:3.500A) Processing helix chain '1' and resid 287 through 298 removed outlier: 3.890A pdb=" N PHE 1 296 " --> pdb=" O THR 1 292 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU 1 297 " --> pdb=" O ASN 1 293 " (cutoff:3.500A) Proline residue: 1 298 - end of helix Processing helix chain '1' and resid 306 through 311 removed outlier: 4.584A pdb=" N GLY 1 310 " --> pdb=" O ASP 1 306 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N LYS 1 311 " --> pdb=" O PRO 1 307 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 306 through 311' Processing helix chain '1' and resid 324 through 339 removed outlier: 5.250A pdb=" N ARG 1 339 " --> pdb=" O ILE 1 335 " (cutoff:3.500A) Processing helix chain '1' and resid 381 through 400 removed outlier: 4.937A pdb=" N ALA 1 385 " --> pdb=" O THR 1 381 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N GLU 1 386 " --> pdb=" O THR 1 382 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N ALA 1 387 " --> pdb=" O ALA 1 383 " (cutoff:3.500A) Processing helix chain '1' and resid 404 through 412 removed outlier: 4.083A pdb=" N TYR 1 408 " --> pdb=" O PHE 1 404 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N GLU 1 411 " --> pdb=" O TRP 1 407 " (cutoff:3.500A) Processing helix chain '1' and resid 414 through 438 removed outlier: 3.807A pdb=" N PHE 1 418 " --> pdb=" O GLU 1 414 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N SER 1 419 " --> pdb=" O GLU 1 415 " (cutoff:3.500A) removed outlier: 5.053A pdb=" N ASP 1 438 " --> pdb=" O GLU 1 434 " (cutoff:3.500A) Processing helix chain '4' and resid 10 through 29 Processing helix chain '4' and resid 71 through 81 removed outlier: 4.260A pdb=" N ILE 4 75 " --> pdb=" O GLU 4 71 " (cutoff:3.500A) Processing helix chain '4' and resid 88 through 93 removed outlier: 4.168A pdb=" N LEU 4 92 " --> pdb=" O HIS 4 88 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N ILE 4 93 " --> pdb=" O PRO 4 89 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 88 through 93' Processing helix chain '4' and resid 102 through 108 Processing helix chain '4' and resid 109 through 130 removed outlier: 4.879A pdb=" N GLU 4 113 " --> pdb=" O THR 4 109 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE 4 114 " --> pdb=" O ILE 4 110 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N ASP 4 116 " --> pdb=" O LYS 4 112 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEU 4 117 " --> pdb=" O GLU 4 113 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN 4 128 " --> pdb=" O LYS 4 124 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N CYS 4 129 " --> pdb=" O LEU 4 125 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N THR 4 130 " --> pdb=" O ALA 4 126 " (cutoff:3.500A) Processing helix chain '4' and resid 147 through 161 removed outlier: 4.248A pdb=" N VAL 4 159 " --> pdb=" O GLU 4 155 " (cutoff:3.500A) Processing helix chain '4' and resid 182 through 198 removed outlier: 3.805A pdb=" N THR 4 193 " --> pdb=" O LEU 4 189 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLU 4 196 " --> pdb=" O HIS 4 192 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N HIS 4 197 " --> pdb=" O THR 4 193 " (cutoff:3.500A) Processing helix chain '4' and resid 205 through 216 Processing helix chain '4' and resid 226 through 240 Processing helix chain '4' and resid 251 through 259 removed outlier: 3.988A pdb=" N PHE 4 255 " --> pdb=" O ASP 4 251 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N GLN 4 256 " --> pdb=" O LEU 4 252 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N THR 4 257 " --> pdb=" O THR 4 253 " (cutoff:3.500A) Processing helix chain '4' and resid 277 through 284 removed outlier: 4.238A pdb=" N HIS 4 283 " --> pdb=" O GLU 4 279 " (cutoff:3.500A) Processing helix chain '4' and resid 287 through 298 removed outlier: 3.890A pdb=" N PHE 4 296 " --> pdb=" O THR 4 292 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU 4 297 " --> pdb=" O ASN 4 293 " (cutoff:3.500A) Proline residue: 4 298 - end of helix Processing helix chain '4' and resid 306 through 311 removed outlier: 4.584A pdb=" N GLY 4 310 " --> pdb=" O ASP 4 306 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N LYS 4 311 " --> pdb=" O PRO 4 307 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 306 through 311' Processing helix chain '4' and resid 324 through 339 removed outlier: 5.251A pdb=" N ARG 4 339 " --> pdb=" O ILE 4 335 " (cutoff:3.500A) Processing helix chain '4' and resid 381 through 400 removed outlier: 4.937A pdb=" N ALA 4 385 " --> pdb=" O THR 4 381 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N GLU 4 386 " --> pdb=" O THR 4 382 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N ALA 4 387 " --> pdb=" O ALA 4 383 " (cutoff:3.500A) Processing helix chain '4' and resid 404 through 412 removed outlier: 4.083A pdb=" N TYR 4 408 " --> pdb=" O PHE 4 404 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N GLU 4 411 " --> pdb=" O TRP 4 407 " (cutoff:3.500A) Processing helix chain '4' and resid 414 through 438 removed outlier: 3.807A pdb=" N PHE 4 418 " --> pdb=" O GLU 4 414 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N SER 4 419 " --> pdb=" O GLU 4 415 " (cutoff:3.500A) removed outlier: 5.053A pdb=" N ASP 4 438 " --> pdb=" O GLU 4 434 " (cutoff:3.500A) Processing helix chain '7' and resid 10 through 29 Processing helix chain '7' and resid 71 through 81 removed outlier: 4.261A pdb=" N ILE 7 75 " --> pdb=" O GLU 7 71 " (cutoff:3.500A) Processing helix chain '7' and resid 88 through 93 removed outlier: 4.167A pdb=" N LEU 7 92 " --> pdb=" O HIS 7 88 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N ILE 7 93 " --> pdb=" O PRO 7 89 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 88 through 93' Processing helix chain '7' and resid 102 through 108 Processing helix chain '7' and resid 109 through 130 removed outlier: 4.879A pdb=" N GLU 7 113 " --> pdb=" O THR 7 109 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ILE 7 114 " --> pdb=" O ILE 7 110 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N ASP 7 116 " --> pdb=" O LYS 7 112 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEU 7 117 " --> pdb=" O GLU 7 113 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN 7 128 " --> pdb=" O LYS 7 124 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N CYS 7 129 " --> pdb=" O LEU 7 125 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N THR 7 130 " --> pdb=" O ALA 7 126 " (cutoff:3.500A) Processing helix chain '7' and resid 147 through 161 removed outlier: 4.248A pdb=" N VAL 7 159 " --> pdb=" O GLU 7 155 " (cutoff:3.500A) Processing helix chain '7' and resid 182 through 198 removed outlier: 3.805A pdb=" N THR 7 193 " --> pdb=" O LEU 7 189 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLU 7 196 " --> pdb=" O HIS 7 192 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N HIS 7 197 " --> pdb=" O THR 7 193 " (cutoff:3.500A) Processing helix chain '7' and resid 205 through 216 Processing helix chain '7' and resid 226 through 240 Processing helix chain '7' and resid 251 through 259 removed outlier: 3.988A pdb=" N PHE 7 255 " --> pdb=" O ASP 7 251 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N GLN 7 256 " --> pdb=" O LEU 7 252 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N THR 7 257 " --> pdb=" O THR 7 253 " (cutoff:3.500A) Processing helix chain '7' and resid 277 through 284 removed outlier: 4.238A pdb=" N HIS 7 283 " --> pdb=" O GLU 7 279 " (cutoff:3.500A) Processing helix chain '7' and resid 287 through 298 removed outlier: 3.889A pdb=" N PHE 7 296 " --> pdb=" O THR 7 292 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU 7 297 " --> pdb=" O ASN 7 293 " (cutoff:3.500A) Proline residue: 7 298 - end of helix Processing helix chain '7' and resid 306 through 311 removed outlier: 4.585A pdb=" N GLY 7 310 " --> pdb=" O ASP 7 306 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N LYS 7 311 " --> pdb=" O PRO 7 307 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 306 through 311' Processing helix chain '7' and resid 324 through 339 removed outlier: 5.250A pdb=" N ARG 7 339 " --> pdb=" O ILE 7 335 " (cutoff:3.500A) Processing helix chain '7' and resid 381 through 400 removed outlier: 4.937A pdb=" N ALA 7 385 " --> pdb=" O THR 7 381 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N GLU 7 386 " --> pdb=" O THR 7 382 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N ALA 7 387 " --> pdb=" O ALA 7 383 " (cutoff:3.500A) Processing helix chain '7' and resid 404 through 412 removed outlier: 4.083A pdb=" N TYR 7 408 " --> pdb=" O PHE 7 404 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N GLU 7 411 " --> pdb=" O TRP 7 407 " (cutoff:3.500A) Processing helix chain '7' and resid 414 through 438 removed outlier: 3.807A pdb=" N PHE 7 418 " --> pdb=" O GLU 7 414 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N SER 7 419 " --> pdb=" O GLU 7 415 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N ASP 7 438 " --> pdb=" O GLU 7 434 " (cutoff:3.500A) Processing helix chain 'a' and resid 10 through 29 Processing helix chain 'a' and resid 71 through 81 removed outlier: 4.261A pdb=" N ILE a 75 " --> pdb=" O GLU a 71 " (cutoff:3.500A) Processing helix chain 'a' and resid 88 through 93 removed outlier: 4.168A pdb=" N LEU a 92 " --> pdb=" O HIS a 88 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N ILE a 93 " --> pdb=" O PRO a 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 88 through 93' Processing helix chain 'a' and resid 102 through 108 Processing helix chain 'a' and resid 109 through 130 removed outlier: 4.879A pdb=" N GLU a 113 " --> pdb=" O THR a 109 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ILE a 114 " --> pdb=" O ILE a 110 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N ASP a 116 " --> pdb=" O LYS a 112 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEU a 117 " --> pdb=" O GLU a 113 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLN a 128 " --> pdb=" O LYS a 124 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N CYS a 129 " --> pdb=" O LEU a 125 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N THR a 130 " --> pdb=" O ALA a 126 " (cutoff:3.500A) Processing helix chain 'a' and resid 147 through 161 removed outlier: 4.248A pdb=" N VAL a 159 " --> pdb=" O GLU a 155 " (cutoff:3.500A) Processing helix chain 'a' and resid 182 through 198 removed outlier: 3.805A pdb=" N THR a 193 " --> pdb=" O LEU a 189 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLU a 196 " --> pdb=" O HIS a 192 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N HIS a 197 " --> pdb=" O THR a 193 " (cutoff:3.500A) Processing helix chain 'a' and resid 205 through 216 Processing helix chain 'a' and resid 226 through 240 Processing helix chain 'a' and resid 251 through 259 removed outlier: 3.988A pdb=" N PHE a 255 " --> pdb=" O ASP a 251 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N GLN a 256 " --> pdb=" O LEU a 252 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N THR a 257 " --> pdb=" O THR a 253 " (cutoff:3.500A) Processing helix chain 'a' and resid 277 through 284 removed outlier: 4.238A pdb=" N HIS a 283 " --> pdb=" O GLU a 279 " (cutoff:3.500A) Processing helix chain 'a' and resid 287 through 298 removed outlier: 3.889A pdb=" N PHE a 296 " --> pdb=" O THR a 292 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU a 297 " --> pdb=" O ASN a 293 " (cutoff:3.500A) Proline residue: a 298 - end of helix Processing helix chain 'a' and resid 306 through 311 removed outlier: 4.584A pdb=" N GLY a 310 " --> pdb=" O ASP a 306 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N LYS a 311 " --> pdb=" O PRO a 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 306 through 311' Processing helix chain 'a' and resid 324 through 339 removed outlier: 5.251A pdb=" N ARG a 339 " --> pdb=" O ILE a 335 " (cutoff:3.500A) Processing helix chain 'a' and resid 381 through 400 removed outlier: 4.937A pdb=" N ALA a 385 " --> pdb=" O THR a 381 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N GLU a 386 " --> pdb=" O THR a 382 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N ALA a 387 " --> pdb=" O ALA a 383 " (cutoff:3.500A) Processing helix chain 'a' and resid 404 through 412 removed outlier: 4.083A pdb=" N TYR a 408 " --> pdb=" O PHE a 404 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N GLU a 411 " --> pdb=" O TRP a 407 " (cutoff:3.500A) Processing helix chain 'a' and resid 414 through 438 removed outlier: 3.807A pdb=" N PHE a 418 " --> pdb=" O GLU a 414 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N SER a 419 " --> pdb=" O GLU a 415 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N ASP a 438 " --> pdb=" O GLU a 434 " (cutoff:3.500A) Processing helix chain 'd' and resid 10 through 29 Processing helix chain 'd' and resid 71 through 81 removed outlier: 4.261A pdb=" N ILE d 75 " --> pdb=" O GLU d 71 " (cutoff:3.500A) Processing helix chain 'd' and resid 88 through 93 removed outlier: 4.168A pdb=" N LEU d 92 " --> pdb=" O HIS d 88 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N ILE d 93 " --> pdb=" O PRO d 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 88 through 93' Processing helix chain 'd' and resid 102 through 108 Processing helix chain 'd' and resid 109 through 130 removed outlier: 4.880A pdb=" N GLU d 113 " --> pdb=" O THR d 109 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE d 114 " --> pdb=" O ILE d 110 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N ASP d 116 " --> pdb=" O LYS d 112 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEU d 117 " --> pdb=" O GLU d 113 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN d 128 " --> pdb=" O LYS d 124 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N CYS d 129 " --> pdb=" O LEU d 125 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N THR d 130 " --> pdb=" O ALA d 126 " (cutoff:3.500A) Processing helix chain 'd' and resid 147 through 161 removed outlier: 4.248A pdb=" N VAL d 159 " --> pdb=" O GLU d 155 " (cutoff:3.500A) Processing helix chain 'd' and resid 182 through 198 removed outlier: 3.805A pdb=" N THR d 193 " --> pdb=" O LEU d 189 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLU d 196 " --> pdb=" O HIS d 192 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N HIS d 197 " --> pdb=" O THR d 193 " (cutoff:3.500A) Processing helix chain 'd' and resid 205 through 216 Processing helix chain 'd' and resid 226 through 240 Processing helix chain 'd' and resid 251 through 259 removed outlier: 3.989A pdb=" N PHE d 255 " --> pdb=" O ASP d 251 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N GLN d 256 " --> pdb=" O LEU d 252 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N THR d 257 " --> pdb=" O THR d 253 " (cutoff:3.500A) Processing helix chain 'd' and resid 277 through 284 removed outlier: 4.238A pdb=" N HIS d 283 " --> pdb=" O GLU d 279 " (cutoff:3.500A) Processing helix chain 'd' and resid 287 through 298 removed outlier: 3.890A pdb=" N PHE d 296 " --> pdb=" O THR d 292 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU d 297 " --> pdb=" O ASN d 293 " (cutoff:3.500A) Proline residue: d 298 - end of helix Processing helix chain 'd' and resid 306 through 311 removed outlier: 4.584A pdb=" N GLY d 310 " --> pdb=" O ASP d 306 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N LYS d 311 " --> pdb=" O PRO d 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 306 through 311' Processing helix chain 'd' and resid 324 through 339 removed outlier: 5.251A pdb=" N ARG d 339 " --> pdb=" O ILE d 335 " (cutoff:3.500A) Processing helix chain 'd' and resid 381 through 400 removed outlier: 4.937A pdb=" N ALA d 385 " --> pdb=" O THR d 381 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N GLU d 386 " --> pdb=" O THR d 382 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N ALA d 387 " --> pdb=" O ALA d 383 " (cutoff:3.500A) Processing helix chain 'd' and resid 404 through 412 removed outlier: 4.084A pdb=" N TYR d 408 " --> pdb=" O PHE d 404 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N GLU d 411 " --> pdb=" O TRP d 407 " (cutoff:3.500A) Processing helix chain 'd' and resid 414 through 438 removed outlier: 3.807A pdb=" N PHE d 418 " --> pdb=" O GLU d 414 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N SER d 419 " --> pdb=" O GLU d 415 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N ASP d 438 " --> pdb=" O GLU d 434 " (cutoff:3.500A) Processing helix chain 'B' and resid 10 through 29 Processing helix chain 'B' and resid 72 through 82 removed outlier: 6.228A pdb=" N ASP B 76 " --> pdb=" O PRO B 72 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N SER B 77 " --> pdb=" O GLY B 73 " (cutoff:3.500A) Proline residue: B 82 - end of helix Processing helix chain 'B' and resid 102 through 108 Processing helix chain 'B' and resid 113 through 130 removed outlier: 4.288A pdb=" N SER B 117 " --> pdb=" O GLU B 113 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL B 118 " --> pdb=" O LEU B 114 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ASP B 120 " --> pdb=" O ASP B 116 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N VAL B 121 " --> pdb=" O SER B 117 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N CYS B 129 " --> pdb=" O GLU B 125 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N ASP B 130 " --> pdb=" O SER B 126 " (cutoff:3.500A) Processing helix chain 'B' and resid 147 through 162 removed outlier: 3.688A pdb=" N GLU B 160 " --> pdb=" O LYS B 156 " (cutoff:3.500A) Proline residue: B 162 - end of helix Processing helix chain 'B' and resid 182 through 198 removed outlier: 3.937A pdb=" N GLN B 193 " --> pdb=" O LEU B 189 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N GLU B 196 " --> pdb=" O HIS B 192 " (cutoff:3.500A) Processing helix chain 'B' and resid 205 through 216 Processing helix chain 'B' and resid 223 through 244 removed outlier: 3.691A pdb=" N THR B 239 " --> pdb=" O MET B 235 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N CYS B 241 " --> pdb=" O GLY B 237 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N LEU B 242 " --> pdb=" O VAL B 238 " (cutoff:3.500A) Processing helix chain 'B' and resid 251 through 260 Processing helix chain 'B' and resid 280 through 285 removed outlier: 4.049A pdb=" N ARG B 284 " --> pdb=" O SER B 280 " (cutoff:3.500A) removed outlier: 5.686A pdb=" N ALA B 285 " --> pdb=" O GLN B 281 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 280 through 285' Processing helix chain 'B' and resid 287 through 297 Processing helix chain 'B' and resid 306 through 311 removed outlier: 4.402A pdb=" N GLY B 310 " --> pdb=" O ASP B 306 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ARG B 311 " --> pdb=" O PRO B 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 306 through 311' Processing helix chain 'B' and resid 324 through 340 Processing helix chain 'B' and resid 381 through 400 removed outlier: 4.925A pdb=" N GLN B 385 " --> pdb=" O SER B 381 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N GLU B 386 " --> pdb=" O THR B 382 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N LEU B 387 " --> pdb=" O ALA B 383 " (cutoff:3.500A) Processing helix chain 'B' and resid 404 through 412 removed outlier: 4.234A pdb=" N TYR B 408 " --> pdb=" O PHE B 404 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N GLU B 411 " --> pdb=" O TRP B 407 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLY B 412 " --> pdb=" O TYR B 408 " (cutoff:3.500A) Processing helix chain 'B' and resid 414 through 438 removed outlier: 4.120A pdb=" N PHE B 418 " --> pdb=" O ASP B 414 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N THR B 419 " --> pdb=" O GLU B 415 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASP B 437 " --> pdb=" O GLN B 433 " (cutoff:3.500A) Processing helix chain 'B' and resid 88 through 93 removed outlier: 5.404A pdb=" N VAL B 93 " --> pdb=" O ASP B 90 " (cutoff:3.500A) Processing helix chain 'D' and resid 10 through 29 Processing helix chain 'D' and resid 72 through 82 removed outlier: 6.228A pdb=" N ASP D 76 " --> pdb=" O PRO D 72 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N SER D 77 " --> pdb=" O GLY D 73 " (cutoff:3.500A) Proline residue: D 82 - end of helix Processing helix chain 'D' and resid 102 through 108 Processing helix chain 'D' and resid 113 through 130 removed outlier: 4.288A pdb=" N SER D 117 " --> pdb=" O GLU D 113 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N VAL D 118 " --> pdb=" O LEU D 114 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ASP D 120 " --> pdb=" O ASP D 116 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N VAL D 121 " --> pdb=" O SER D 117 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N CYS D 129 " --> pdb=" O GLU D 125 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N ASP D 130 " --> pdb=" O SER D 126 " (cutoff:3.500A) Processing helix chain 'D' and resid 147 through 162 removed outlier: 3.689A pdb=" N GLU D 160 " --> pdb=" O LYS D 156 " (cutoff:3.500A) Proline residue: D 162 - end of helix Processing helix chain 'D' and resid 182 through 198 removed outlier: 3.937A pdb=" N GLN D 193 " --> pdb=" O LEU D 189 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N GLU D 196 " --> pdb=" O HIS D 192 " (cutoff:3.500A) Processing helix chain 'D' and resid 205 through 216 Processing helix chain 'D' and resid 223 through 244 removed outlier: 3.691A pdb=" N THR D 239 " --> pdb=" O MET D 235 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N CYS D 241 " --> pdb=" O GLY D 237 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N LEU D 242 " --> pdb=" O VAL D 238 " (cutoff:3.500A) Processing helix chain 'D' and resid 251 through 260 Processing helix chain 'D' and resid 280 through 285 removed outlier: 4.049A pdb=" N ARG D 284 " --> pdb=" O SER D 280 " (cutoff:3.500A) removed outlier: 5.686A pdb=" N ALA D 285 " --> pdb=" O GLN D 281 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 280 through 285' Processing helix chain 'D' and resid 287 through 297 Processing helix chain 'D' and resid 306 through 311 removed outlier: 4.403A pdb=" N GLY D 310 " --> pdb=" O ASP D 306 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ARG D 311 " --> pdb=" O PRO D 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 306 through 311' Processing helix chain 'D' and resid 324 through 340 Processing helix chain 'D' and resid 381 through 400 removed outlier: 4.925A pdb=" N GLN D 385 " --> pdb=" O SER D 381 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N GLU D 386 " --> pdb=" O THR D 382 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N LEU D 387 " --> pdb=" O ALA D 383 " (cutoff:3.500A) Processing helix chain 'D' and resid 404 through 412 removed outlier: 4.234A pdb=" N TYR D 408 " --> pdb=" O PHE D 404 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N GLU D 411 " --> pdb=" O TRP D 407 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLY D 412 " --> pdb=" O TYR D 408 " (cutoff:3.500A) Processing helix chain 'D' and resid 414 through 438 removed outlier: 4.120A pdb=" N PHE D 418 " --> pdb=" O ASP D 414 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N THR D 419 " --> pdb=" O GLU D 415 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASP D 437 " --> pdb=" O GLN D 433 " (cutoff:3.500A) Processing helix chain 'D' and resid 88 through 93 removed outlier: 5.404A pdb=" N VAL D 93 " --> pdb=" O ASP D 90 " (cutoff:3.500A) Processing helix chain 'G' and resid 10 through 29 Processing helix chain 'G' and resid 72 through 82 removed outlier: 6.228A pdb=" N ASP G 76 " --> pdb=" O PRO G 72 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N SER G 77 " --> pdb=" O GLY G 73 " (cutoff:3.500A) Proline residue: G 82 - end of helix Processing helix chain 'G' and resid 102 through 108 Processing helix chain 'G' and resid 113 through 130 removed outlier: 4.288A pdb=" N SER G 117 " --> pdb=" O GLU G 113 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL G 118 " --> pdb=" O LEU G 114 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ASP G 120 " --> pdb=" O ASP G 116 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N VAL G 121 " --> pdb=" O SER G 117 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N CYS G 129 " --> pdb=" O GLU G 125 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N ASP G 130 " --> pdb=" O SER G 126 " (cutoff:3.500A) Processing helix chain 'G' and resid 147 through 162 removed outlier: 3.689A pdb=" N GLU G 160 " --> pdb=" O LYS G 156 " (cutoff:3.500A) Proline residue: G 162 - end of helix Processing helix chain 'G' and resid 182 through 198 removed outlier: 3.937A pdb=" N GLN G 193 " --> pdb=" O LEU G 189 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N GLU G 196 " --> pdb=" O HIS G 192 " (cutoff:3.500A) Processing helix chain 'G' and resid 205 through 216 Processing helix chain 'G' and resid 223 through 244 removed outlier: 3.691A pdb=" N THR G 239 " --> pdb=" O MET G 235 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N CYS G 241 " --> pdb=" O GLY G 237 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N LEU G 242 " --> pdb=" O VAL G 238 " (cutoff:3.500A) Processing helix chain 'G' and resid 251 through 260 Processing helix chain 'G' and resid 280 through 285 removed outlier: 4.049A pdb=" N ARG G 284 " --> pdb=" O SER G 280 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA G 285 " --> pdb=" O GLN G 281 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 280 through 285' Processing helix chain 'G' and resid 287 through 297 Processing helix chain 'G' and resid 306 through 311 removed outlier: 4.402A pdb=" N GLY G 310 " --> pdb=" O ASP G 306 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ARG G 311 " --> pdb=" O PRO G 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 306 through 311' Processing helix chain 'G' and resid 324 through 340 Processing helix chain 'G' and resid 381 through 400 removed outlier: 4.925A pdb=" N GLN G 385 " --> pdb=" O SER G 381 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N GLU G 386 " --> pdb=" O THR G 382 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N LEU G 387 " --> pdb=" O ALA G 383 " (cutoff:3.500A) Processing helix chain 'G' and resid 404 through 412 removed outlier: 4.235A pdb=" N TYR G 408 " --> pdb=" O PHE G 404 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N GLU G 411 " --> pdb=" O TRP G 407 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLY G 412 " --> pdb=" O TYR G 408 " (cutoff:3.500A) Processing helix chain 'G' and resid 414 through 438 removed outlier: 4.120A pdb=" N PHE G 418 " --> pdb=" O ASP G 414 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N THR G 419 " --> pdb=" O GLU G 415 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASP G 437 " --> pdb=" O GLN G 433 " (cutoff:3.500A) Processing helix chain 'G' and resid 88 through 93 removed outlier: 5.403A pdb=" N VAL G 93 " --> pdb=" O ASP G 90 " (cutoff:3.500A) Processing helix chain 'J' and resid 10 through 29 Processing helix chain 'J' and resid 72 through 82 removed outlier: 6.228A pdb=" N ASP J 76 " --> pdb=" O PRO J 72 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N SER J 77 " --> pdb=" O GLY J 73 " (cutoff:3.500A) Proline residue: J 82 - end of helix Processing helix chain 'J' and resid 102 through 108 Processing helix chain 'J' and resid 113 through 130 removed outlier: 4.288A pdb=" N SER J 117 " --> pdb=" O GLU J 113 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N VAL J 118 " --> pdb=" O LEU J 114 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ASP J 120 " --> pdb=" O ASP J 116 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N VAL J 121 " --> pdb=" O SER J 117 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N CYS J 129 " --> pdb=" O GLU J 125 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N ASP J 130 " --> pdb=" O SER J 126 " (cutoff:3.500A) Processing helix chain 'J' and resid 147 through 162 removed outlier: 3.689A pdb=" N GLU J 160 " --> pdb=" O LYS J 156 " (cutoff:3.500A) Proline residue: J 162 - end of helix Processing helix chain 'J' and resid 182 through 198 removed outlier: 3.937A pdb=" N GLN J 193 " --> pdb=" O LEU J 189 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N GLU J 196 " --> pdb=" O HIS J 192 " (cutoff:3.500A) Processing helix chain 'J' and resid 205 through 216 Processing helix chain 'J' and resid 223 through 244 removed outlier: 3.691A pdb=" N THR J 239 " --> pdb=" O MET J 235 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N CYS J 241 " --> pdb=" O GLY J 237 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N LEU J 242 " --> pdb=" O VAL J 238 " (cutoff:3.500A) Processing helix chain 'J' and resid 251 through 260 Processing helix chain 'J' and resid 280 through 285 removed outlier: 4.049A pdb=" N ARG J 284 " --> pdb=" O SER J 280 " (cutoff:3.500A) removed outlier: 5.686A pdb=" N ALA J 285 " --> pdb=" O GLN J 281 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 280 through 285' Processing helix chain 'J' and resid 287 through 297 Processing helix chain 'J' and resid 306 through 311 removed outlier: 4.403A pdb=" N GLY J 310 " --> pdb=" O ASP J 306 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N ARG J 311 " --> pdb=" O PRO J 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 306 through 311' Processing helix chain 'J' and resid 324 through 340 Processing helix chain 'J' and resid 381 through 400 removed outlier: 4.925A pdb=" N GLN J 385 " --> pdb=" O SER J 381 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N GLU J 386 " --> pdb=" O THR J 382 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N LEU J 387 " --> pdb=" O ALA J 383 " (cutoff:3.500A) Processing helix chain 'J' and resid 404 through 412 removed outlier: 4.235A pdb=" N TYR J 408 " --> pdb=" O PHE J 404 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N GLU J 411 " --> pdb=" O TRP J 407 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLY J 412 " --> pdb=" O TYR J 408 " (cutoff:3.500A) Processing helix chain 'J' and resid 414 through 438 removed outlier: 4.120A pdb=" N PHE J 418 " --> pdb=" O ASP J 414 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N THR J 419 " --> pdb=" O GLU J 415 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASP J 437 " --> pdb=" O GLN J 433 " (cutoff:3.500A) Processing helix chain 'J' and resid 88 through 93 removed outlier: 5.404A pdb=" N VAL J 93 " --> pdb=" O ASP J 90 " (cutoff:3.500A) Processing helix chain 'M' and resid 10 through 29 Processing helix chain 'M' and resid 72 through 82 removed outlier: 6.228A pdb=" N ASP M 76 " --> pdb=" O PRO M 72 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N SER M 77 " --> pdb=" O GLY M 73 " (cutoff:3.500A) Proline residue: M 82 - end of helix Processing helix chain 'M' and resid 102 through 108 Processing helix chain 'M' and resid 113 through 130 removed outlier: 4.287A pdb=" N SER M 117 " --> pdb=" O GLU M 113 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N VAL M 118 " --> pdb=" O LEU M 114 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ASP M 120 " --> pdb=" O ASP M 116 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N VAL M 121 " --> pdb=" O SER M 117 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N CYS M 129 " --> pdb=" O GLU M 125 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N ASP M 130 " --> pdb=" O SER M 126 " (cutoff:3.500A) Processing helix chain 'M' and resid 147 through 162 removed outlier: 3.689A pdb=" N GLU M 160 " --> pdb=" O LYS M 156 " (cutoff:3.500A) Proline residue: M 162 - end of helix Processing helix chain 'M' and resid 182 through 198 removed outlier: 3.937A pdb=" N GLN M 193 " --> pdb=" O LEU M 189 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N GLU M 196 " --> pdb=" O HIS M 192 " (cutoff:3.500A) Processing helix chain 'M' and resid 205 through 216 Processing helix chain 'M' and resid 223 through 244 removed outlier: 3.691A pdb=" N THR M 239 " --> pdb=" O MET M 235 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N CYS M 241 " --> pdb=" O GLY M 237 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N LEU M 242 " --> pdb=" O VAL M 238 " (cutoff:3.500A) Processing helix chain 'M' and resid 251 through 260 Processing helix chain 'M' and resid 280 through 285 removed outlier: 4.049A pdb=" N ARG M 284 " --> pdb=" O SER M 280 " (cutoff:3.500A) removed outlier: 5.686A pdb=" N ALA M 285 " --> pdb=" O GLN M 281 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 280 through 285' Processing helix chain 'M' and resid 287 through 297 Processing helix chain 'M' and resid 306 through 311 removed outlier: 4.403A pdb=" N GLY M 310 " --> pdb=" O ASP M 306 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ARG M 311 " --> pdb=" O PRO M 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 306 through 311' Processing helix chain 'M' and resid 324 through 340 Processing helix chain 'M' and resid 381 through 400 removed outlier: 4.925A pdb=" N GLN M 385 " --> pdb=" O SER M 381 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N GLU M 386 " --> pdb=" O THR M 382 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N LEU M 387 " --> pdb=" O ALA M 383 " (cutoff:3.500A) Processing helix chain 'M' and resid 404 through 412 removed outlier: 4.235A pdb=" N TYR M 408 " --> pdb=" O PHE M 404 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N GLU M 411 " --> pdb=" O TRP M 407 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLY M 412 " --> pdb=" O TYR M 408 " (cutoff:3.500A) Processing helix chain 'M' and resid 414 through 438 removed outlier: 4.120A pdb=" N PHE M 418 " --> pdb=" O ASP M 414 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N THR M 419 " --> pdb=" O GLU M 415 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASP M 437 " --> pdb=" O GLN M 433 " (cutoff:3.500A) Processing helix chain 'M' and resid 88 through 93 removed outlier: 5.404A pdb=" N VAL M 93 " --> pdb=" O ASP M 90 " (cutoff:3.500A) Processing helix chain 'Q' and resid 10 through 29 Processing helix chain 'Q' and resid 72 through 82 removed outlier: 6.228A pdb=" N ASP Q 76 " --> pdb=" O PRO Q 72 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N SER Q 77 " --> pdb=" O GLY Q 73 " (cutoff:3.500A) Proline residue: Q 82 - end of helix Processing helix chain 'Q' and resid 102 through 108 Processing helix chain 'Q' and resid 113 through 130 removed outlier: 4.288A pdb=" N SER Q 117 " --> pdb=" O GLU Q 113 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL Q 118 " --> pdb=" O LEU Q 114 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ASP Q 120 " --> pdb=" O ASP Q 116 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N VAL Q 121 " --> pdb=" O SER Q 117 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N CYS Q 129 " --> pdb=" O GLU Q 125 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N ASP Q 130 " --> pdb=" O SER Q 126 " (cutoff:3.500A) Processing helix chain 'Q' and resid 147 through 162 removed outlier: 3.689A pdb=" N GLU Q 160 " --> pdb=" O LYS Q 156 " (cutoff:3.500A) Proline residue: Q 162 - end of helix Processing helix chain 'Q' and resid 182 through 198 removed outlier: 3.937A pdb=" N GLN Q 193 " --> pdb=" O LEU Q 189 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N GLU Q 196 " --> pdb=" O HIS Q 192 " (cutoff:3.500A) Processing helix chain 'Q' and resid 205 through 216 Processing helix chain 'Q' and resid 223 through 244 removed outlier: 3.691A pdb=" N THR Q 239 " --> pdb=" O MET Q 235 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N CYS Q 241 " --> pdb=" O GLY Q 237 " (cutoff:3.500A) removed outlier: 5.819A pdb=" N LEU Q 242 " --> pdb=" O VAL Q 238 " (cutoff:3.500A) Processing helix chain 'Q' and resid 251 through 260 Processing helix chain 'Q' and resid 280 through 285 removed outlier: 4.049A pdb=" N ARG Q 284 " --> pdb=" O SER Q 280 " (cutoff:3.500A) removed outlier: 5.686A pdb=" N ALA Q 285 " --> pdb=" O GLN Q 281 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 280 through 285' Processing helix chain 'Q' and resid 287 through 297 Processing helix chain 'Q' and resid 306 through 311 removed outlier: 4.403A pdb=" N GLY Q 310 " --> pdb=" O ASP Q 306 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N ARG Q 311 " --> pdb=" O PRO Q 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 306 through 311' Processing helix chain 'Q' and resid 324 through 340 Processing helix chain 'Q' and resid 381 through 400 removed outlier: 4.925A pdb=" N GLN Q 385 " --> pdb=" O SER Q 381 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N GLU Q 386 " --> pdb=" O THR Q 382 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N LEU Q 387 " --> pdb=" O ALA Q 383 " (cutoff:3.500A) Processing helix chain 'Q' and resid 404 through 412 removed outlier: 4.235A pdb=" N TYR Q 408 " --> pdb=" O PHE Q 404 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N GLU Q 411 " --> pdb=" O TRP Q 407 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLY Q 412 " --> pdb=" O TYR Q 408 " (cutoff:3.500A) Processing helix chain 'Q' and resid 414 through 438 removed outlier: 4.120A pdb=" N PHE Q 418 " --> pdb=" O ASP Q 414 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N THR Q 419 " --> pdb=" O GLU Q 415 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASP Q 437 " --> pdb=" O GLN Q 433 " (cutoff:3.500A) Processing helix chain 'Q' and resid 88 through 93 removed outlier: 5.404A pdb=" N VAL Q 93 " --> pdb=" O ASP Q 90 " (cutoff:3.500A) Processing helix chain 'T' and resid 10 through 29 Processing helix chain 'T' and resid 72 through 82 removed outlier: 6.228A pdb=" N ASP T 76 " --> pdb=" O PRO T 72 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N SER T 77 " --> pdb=" O GLY T 73 " (cutoff:3.500A) Proline residue: T 82 - end of helix Processing helix chain 'T' and resid 102 through 108 Processing helix chain 'T' and resid 113 through 130 removed outlier: 4.288A pdb=" N SER T 117 " --> pdb=" O GLU T 113 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N VAL T 118 " --> pdb=" O LEU T 114 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ASP T 120 " --> pdb=" O ASP T 116 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N VAL T 121 " --> pdb=" O SER T 117 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N CYS T 129 " --> pdb=" O GLU T 125 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N ASP T 130 " --> pdb=" O SER T 126 " (cutoff:3.500A) Processing helix chain 'T' and resid 147 through 162 removed outlier: 3.688A pdb=" N GLU T 160 " --> pdb=" O LYS T 156 " (cutoff:3.500A) Proline residue: T 162 - end of helix Processing helix chain 'T' and resid 182 through 198 removed outlier: 3.937A pdb=" N GLN T 193 " --> pdb=" O LEU T 189 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N GLU T 196 " --> pdb=" O HIS T 192 " (cutoff:3.500A) Processing helix chain 'T' and resid 205 through 216 Processing helix chain 'T' and resid 223 through 244 removed outlier: 3.691A pdb=" N THR T 239 " --> pdb=" O MET T 235 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N CYS T 241 " --> pdb=" O GLY T 237 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N LEU T 242 " --> pdb=" O VAL T 238 " (cutoff:3.500A) Processing helix chain 'T' and resid 251 through 260 Processing helix chain 'T' and resid 280 through 285 removed outlier: 4.049A pdb=" N ARG T 284 " --> pdb=" O SER T 280 " (cutoff:3.500A) removed outlier: 5.686A pdb=" N ALA T 285 " --> pdb=" O GLN T 281 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 280 through 285' Processing helix chain 'T' and resid 287 through 297 Processing helix chain 'T' and resid 306 through 311 removed outlier: 4.403A pdb=" N GLY T 310 " --> pdb=" O ASP T 306 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ARG T 311 " --> pdb=" O PRO T 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 306 through 311' Processing helix chain 'T' and resid 324 through 340 Processing helix chain 'T' and resid 381 through 400 removed outlier: 4.925A pdb=" N GLN T 385 " --> pdb=" O SER T 381 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N GLU T 386 " --> pdb=" O THR T 382 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N LEU T 387 " --> pdb=" O ALA T 383 " (cutoff:3.500A) Processing helix chain 'T' and resid 404 through 412 removed outlier: 4.234A pdb=" N TYR T 408 " --> pdb=" O PHE T 404 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N GLU T 411 " --> pdb=" O TRP T 407 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLY T 412 " --> pdb=" O TYR T 408 " (cutoff:3.500A) Processing helix chain 'T' and resid 414 through 438 removed outlier: 4.120A pdb=" N PHE T 418 " --> pdb=" O ASP T 414 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N THR T 419 " --> pdb=" O GLU T 415 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASP T 437 " --> pdb=" O GLN T 433 " (cutoff:3.500A) Processing helix chain 'T' and resid 88 through 93 removed outlier: 5.404A pdb=" N VAL T 93 " --> pdb=" O ASP T 90 " (cutoff:3.500A) Processing helix chain 'W' and resid 10 through 29 Processing helix chain 'W' and resid 72 through 82 removed outlier: 6.227A pdb=" N ASP W 76 " --> pdb=" O PRO W 72 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N SER W 77 " --> pdb=" O GLY W 73 " (cutoff:3.500A) Proline residue: W 82 - end of helix Processing helix chain 'W' and resid 102 through 108 Processing helix chain 'W' and resid 113 through 130 removed outlier: 4.287A pdb=" N SER W 117 " --> pdb=" O GLU W 113 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL W 118 " --> pdb=" O LEU W 114 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ASP W 120 " --> pdb=" O ASP W 116 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N VAL W 121 " --> pdb=" O SER W 117 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N CYS W 129 " --> pdb=" O GLU W 125 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N ASP W 130 " --> pdb=" O SER W 126 " (cutoff:3.500A) Processing helix chain 'W' and resid 147 through 162 removed outlier: 3.689A pdb=" N GLU W 160 " --> pdb=" O LYS W 156 " (cutoff:3.500A) Proline residue: W 162 - end of helix Processing helix chain 'W' and resid 182 through 198 removed outlier: 3.937A pdb=" N GLN W 193 " --> pdb=" O LEU W 189 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N GLU W 196 " --> pdb=" O HIS W 192 " (cutoff:3.500A) Processing helix chain 'W' and resid 205 through 216 Processing helix chain 'W' and resid 223 through 244 removed outlier: 3.691A pdb=" N THR W 239 " --> pdb=" O MET W 235 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N CYS W 241 " --> pdb=" O GLY W 237 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N LEU W 242 " --> pdb=" O VAL W 238 " (cutoff:3.500A) Processing helix chain 'W' and resid 251 through 260 Processing helix chain 'W' and resid 280 through 285 removed outlier: 4.049A pdb=" N ARG W 284 " --> pdb=" O SER W 280 " (cutoff:3.500A) removed outlier: 5.686A pdb=" N ALA W 285 " --> pdb=" O GLN W 281 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 280 through 285' Processing helix chain 'W' and resid 287 through 297 Processing helix chain 'W' and resid 306 through 311 removed outlier: 4.402A pdb=" N GLY W 310 " --> pdb=" O ASP W 306 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ARG W 311 " --> pdb=" O PRO W 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 306 through 311' Processing helix chain 'W' and resid 324 through 340 Processing helix chain 'W' and resid 381 through 400 removed outlier: 4.925A pdb=" N GLN W 385 " --> pdb=" O SER W 381 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N GLU W 386 " --> pdb=" O THR W 382 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N LEU W 387 " --> pdb=" O ALA W 383 " (cutoff:3.500A) Processing helix chain 'W' and resid 404 through 412 removed outlier: 4.234A pdb=" N TYR W 408 " --> pdb=" O PHE W 404 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N GLU W 411 " --> pdb=" O TRP W 407 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLY W 412 " --> pdb=" O TYR W 408 " (cutoff:3.500A) Processing helix chain 'W' and resid 414 through 438 removed outlier: 4.120A pdb=" N PHE W 418 " --> pdb=" O ASP W 414 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N THR W 419 " --> pdb=" O GLU W 415 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASP W 437 " --> pdb=" O GLN W 433 " (cutoff:3.500A) Processing helix chain 'W' and resid 88 through 93 removed outlier: 5.403A pdb=" N VAL W 93 " --> pdb=" O ASP W 90 " (cutoff:3.500A) Processing helix chain 'Z' and resid 10 through 29 Processing helix chain 'Z' and resid 72 through 82 removed outlier: 6.228A pdb=" N ASP Z 76 " --> pdb=" O PRO Z 72 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N SER Z 77 " --> pdb=" O GLY Z 73 " (cutoff:3.500A) Proline residue: Z 82 - end of helix Processing helix chain 'Z' and resid 102 through 108 Processing helix chain 'Z' and resid 113 through 130 removed outlier: 4.287A pdb=" N SER Z 117 " --> pdb=" O GLU Z 113 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL Z 118 " --> pdb=" O LEU Z 114 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ASP Z 120 " --> pdb=" O ASP Z 116 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N VAL Z 121 " --> pdb=" O SER Z 117 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N CYS Z 129 " --> pdb=" O GLU Z 125 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N ASP Z 130 " --> pdb=" O SER Z 126 " (cutoff:3.500A) Processing helix chain 'Z' and resid 147 through 162 removed outlier: 3.689A pdb=" N GLU Z 160 " --> pdb=" O LYS Z 156 " (cutoff:3.500A) Proline residue: Z 162 - end of helix Processing helix chain 'Z' and resid 182 through 198 removed outlier: 3.937A pdb=" N GLN Z 193 " --> pdb=" O LEU Z 189 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N GLU Z 196 " --> pdb=" O HIS Z 192 " (cutoff:3.500A) Processing helix chain 'Z' and resid 205 through 216 Processing helix chain 'Z' and resid 223 through 244 removed outlier: 3.691A pdb=" N THR Z 239 " --> pdb=" O MET Z 235 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N CYS Z 241 " --> pdb=" O GLY Z 237 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N LEU Z 242 " --> pdb=" O VAL Z 238 " (cutoff:3.500A) Processing helix chain 'Z' and resid 251 through 260 Processing helix chain 'Z' and resid 280 through 285 removed outlier: 4.049A pdb=" N ARG Z 284 " --> pdb=" O SER Z 280 " (cutoff:3.500A) removed outlier: 5.686A pdb=" N ALA Z 285 " --> pdb=" O GLN Z 281 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 280 through 285' Processing helix chain 'Z' and resid 287 through 297 Processing helix chain 'Z' and resid 306 through 311 removed outlier: 4.402A pdb=" N GLY Z 310 " --> pdb=" O ASP Z 306 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ARG Z 311 " --> pdb=" O PRO Z 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 306 through 311' Processing helix chain 'Z' and resid 324 through 340 Processing helix chain 'Z' and resid 381 through 400 removed outlier: 4.925A pdb=" N GLN Z 385 " --> pdb=" O SER Z 381 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N GLU Z 386 " --> pdb=" O THR Z 382 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N LEU Z 387 " --> pdb=" O ALA Z 383 " (cutoff:3.500A) Processing helix chain 'Z' and resid 404 through 412 removed outlier: 4.234A pdb=" N TYR Z 408 " --> pdb=" O PHE Z 404 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N GLU Z 411 " --> pdb=" O TRP Z 407 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLY Z 412 " --> pdb=" O TYR Z 408 " (cutoff:3.500A) Processing helix chain 'Z' and resid 414 through 438 removed outlier: 4.121A pdb=" N PHE Z 418 " --> pdb=" O ASP Z 414 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N THR Z 419 " --> pdb=" O GLU Z 415 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASP Z 437 " --> pdb=" O GLN Z 433 " (cutoff:3.500A) Processing helix chain 'Z' and resid 88 through 93 removed outlier: 5.404A pdb=" N VAL Z 93 " --> pdb=" O ASP Z 90 " (cutoff:3.500A) Processing helix chain '2' and resid 10 through 29 Processing helix chain '2' and resid 72 through 82 removed outlier: 6.228A pdb=" N ASP 2 76 " --> pdb=" O PRO 2 72 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N SER 2 77 " --> pdb=" O GLY 2 73 " (cutoff:3.500A) Proline residue: 2 82 - end of helix Processing helix chain '2' and resid 102 through 108 Processing helix chain '2' and resid 113 through 130 removed outlier: 4.287A pdb=" N SER 2 117 " --> pdb=" O GLU 2 113 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N VAL 2 118 " --> pdb=" O LEU 2 114 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ASP 2 120 " --> pdb=" O ASP 2 116 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N VAL 2 121 " --> pdb=" O SER 2 117 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N CYS 2 129 " --> pdb=" O GLU 2 125 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N ASP 2 130 " --> pdb=" O SER 2 126 " (cutoff:3.500A) Processing helix chain '2' and resid 147 through 162 removed outlier: 3.689A pdb=" N GLU 2 160 " --> pdb=" O LYS 2 156 " (cutoff:3.500A) Proline residue: 2 162 - end of helix Processing helix chain '2' and resid 182 through 198 removed outlier: 3.937A pdb=" N GLN 2 193 " --> pdb=" O LEU 2 189 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N GLU 2 196 " --> pdb=" O HIS 2 192 " (cutoff:3.500A) Processing helix chain '2' and resid 205 through 216 Processing helix chain '2' and resid 223 through 244 removed outlier: 3.691A pdb=" N THR 2 239 " --> pdb=" O MET 2 235 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N CYS 2 241 " --> pdb=" O GLY 2 237 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N LEU 2 242 " --> pdb=" O VAL 2 238 " (cutoff:3.500A) Processing helix chain '2' and resid 251 through 260 Processing helix chain '2' and resid 280 through 285 removed outlier: 4.049A pdb=" N ARG 2 284 " --> pdb=" O SER 2 280 " (cutoff:3.500A) removed outlier: 5.686A pdb=" N ALA 2 285 " --> pdb=" O GLN 2 281 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 280 through 285' Processing helix chain '2' and resid 287 through 297 Processing helix chain '2' and resid 306 through 311 removed outlier: 4.403A pdb=" N GLY 2 310 " --> pdb=" O ASP 2 306 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ARG 2 311 " --> pdb=" O PRO 2 307 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 306 through 311' Processing helix chain '2' and resid 324 through 340 Processing helix chain '2' and resid 381 through 400 removed outlier: 4.925A pdb=" N GLN 2 385 " --> pdb=" O SER 2 381 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N GLU 2 386 " --> pdb=" O THR 2 382 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N LEU 2 387 " --> pdb=" O ALA 2 383 " (cutoff:3.500A) Processing helix chain '2' and resid 404 through 412 removed outlier: 4.234A pdb=" N TYR 2 408 " --> pdb=" O PHE 2 404 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N GLU 2 411 " --> pdb=" O TRP 2 407 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLY 2 412 " --> pdb=" O TYR 2 408 " (cutoff:3.500A) Processing helix chain '2' and resid 414 through 438 removed outlier: 4.120A pdb=" N PHE 2 418 " --> pdb=" O ASP 2 414 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N THR 2 419 " --> pdb=" O GLU 2 415 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASP 2 437 " --> pdb=" O GLN 2 433 " (cutoff:3.500A) Processing helix chain '2' and resid 88 through 93 removed outlier: 5.404A pdb=" N VAL 2 93 " --> pdb=" O ASP 2 90 " (cutoff:3.500A) Processing helix chain '5' and resid 10 through 29 Processing helix chain '5' and resid 72 through 82 removed outlier: 6.228A pdb=" N ASP 5 76 " --> pdb=" O PRO 5 72 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N SER 5 77 " --> pdb=" O GLY 5 73 " (cutoff:3.500A) Proline residue: 5 82 - end of helix Processing helix chain '5' and resid 102 through 108 Processing helix chain '5' and resid 113 through 130 removed outlier: 4.288A pdb=" N SER 5 117 " --> pdb=" O GLU 5 113 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL 5 118 " --> pdb=" O LEU 5 114 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ASP 5 120 " --> pdb=" O ASP 5 116 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N VAL 5 121 " --> pdb=" O SER 5 117 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N CYS 5 129 " --> pdb=" O GLU 5 125 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N ASP 5 130 " --> pdb=" O SER 5 126 " (cutoff:3.500A) Processing helix chain '5' and resid 147 through 162 removed outlier: 3.689A pdb=" N GLU 5 160 " --> pdb=" O LYS 5 156 " (cutoff:3.500A) Proline residue: 5 162 - end of helix Processing helix chain '5' and resid 182 through 198 removed outlier: 3.937A pdb=" N GLN 5 193 " --> pdb=" O LEU 5 189 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N GLU 5 196 " --> pdb=" O HIS 5 192 " (cutoff:3.500A) Processing helix chain '5' and resid 205 through 216 Processing helix chain '5' and resid 223 through 244 removed outlier: 3.691A pdb=" N THR 5 239 " --> pdb=" O MET 5 235 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N CYS 5 241 " --> pdb=" O GLY 5 237 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N LEU 5 242 " --> pdb=" O VAL 5 238 " (cutoff:3.500A) Processing helix chain '5' and resid 251 through 260 Processing helix chain '5' and resid 280 through 285 removed outlier: 4.049A pdb=" N ARG 5 284 " --> pdb=" O SER 5 280 " (cutoff:3.500A) removed outlier: 5.686A pdb=" N ALA 5 285 " --> pdb=" O GLN 5 281 " (cutoff:3.500A) No H-bonds generated for 'chain '5' and resid 280 through 285' Processing helix chain '5' and resid 287 through 297 Processing helix chain '5' and resid 306 through 311 removed outlier: 4.403A pdb=" N GLY 5 310 " --> pdb=" O ASP 5 306 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ARG 5 311 " --> pdb=" O PRO 5 307 " (cutoff:3.500A) No H-bonds generated for 'chain '5' and resid 306 through 311' Processing helix chain '5' and resid 324 through 340 Processing helix chain '5' and resid 381 through 400 removed outlier: 4.925A pdb=" N GLN 5 385 " --> pdb=" O SER 5 381 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N GLU 5 386 " --> pdb=" O THR 5 382 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N LEU 5 387 " --> pdb=" O ALA 5 383 " (cutoff:3.500A) Processing helix chain '5' and resid 404 through 412 removed outlier: 4.235A pdb=" N TYR 5 408 " --> pdb=" O PHE 5 404 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N GLU 5 411 " --> pdb=" O TRP 5 407 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLY 5 412 " --> pdb=" O TYR 5 408 " (cutoff:3.500A) Processing helix chain '5' and resid 414 through 438 removed outlier: 4.120A pdb=" N PHE 5 418 " --> pdb=" O ASP 5 414 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N THR 5 419 " --> pdb=" O GLU 5 415 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASP 5 437 " --> pdb=" O GLN 5 433 " (cutoff:3.500A) Processing helix chain '5' and resid 88 through 93 removed outlier: 5.404A pdb=" N VAL 5 93 " --> pdb=" O ASP 5 90 " (cutoff:3.500A) Processing helix chain '8' and resid 10 through 29 Processing helix chain '8' and resid 72 through 82 removed outlier: 6.228A pdb=" N ASP 8 76 " --> pdb=" O PRO 8 72 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N SER 8 77 " --> pdb=" O GLY 8 73 " (cutoff:3.500A) Proline residue: 8 82 - end of helix Processing helix chain '8' and resid 102 through 108 Processing helix chain '8' and resid 113 through 130 removed outlier: 4.288A pdb=" N SER 8 117 " --> pdb=" O GLU 8 113 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL 8 118 " --> pdb=" O LEU 8 114 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ASP 8 120 " --> pdb=" O ASP 8 116 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N VAL 8 121 " --> pdb=" O SER 8 117 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N CYS 8 129 " --> pdb=" O GLU 8 125 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N ASP 8 130 " --> pdb=" O SER 8 126 " (cutoff:3.500A) Processing helix chain '8' and resid 147 through 162 removed outlier: 3.688A pdb=" N GLU 8 160 " --> pdb=" O LYS 8 156 " (cutoff:3.500A) Proline residue: 8 162 - end of helix Processing helix chain '8' and resid 182 through 198 removed outlier: 3.937A pdb=" N GLN 8 193 " --> pdb=" O LEU 8 189 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N GLU 8 196 " --> pdb=" O HIS 8 192 " (cutoff:3.500A) Processing helix chain '8' and resid 205 through 216 Processing helix chain '8' and resid 223 through 244 removed outlier: 3.691A pdb=" N THR 8 239 " --> pdb=" O MET 8 235 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N CYS 8 241 " --> pdb=" O GLY 8 237 " (cutoff:3.500A) removed outlier: 5.821A pdb=" N LEU 8 242 " --> pdb=" O VAL 8 238 " (cutoff:3.500A) Processing helix chain '8' and resid 251 through 260 Processing helix chain '8' and resid 280 through 285 removed outlier: 4.049A pdb=" N ARG 8 284 " --> pdb=" O SER 8 280 " (cutoff:3.500A) removed outlier: 5.686A pdb=" N ALA 8 285 " --> pdb=" O GLN 8 281 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 280 through 285' Processing helix chain '8' and resid 287 through 297 Processing helix chain '8' and resid 306 through 311 removed outlier: 4.402A pdb=" N GLY 8 310 " --> pdb=" O ASP 8 306 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ARG 8 311 " --> pdb=" O PRO 8 307 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 306 through 311' Processing helix chain '8' and resid 324 through 340 Processing helix chain '8' and resid 381 through 400 removed outlier: 4.925A pdb=" N GLN 8 385 " --> pdb=" O SER 8 381 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N GLU 8 386 " --> pdb=" O THR 8 382 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N LEU 8 387 " --> pdb=" O ALA 8 383 " (cutoff:3.500A) Processing helix chain '8' and resid 404 through 412 removed outlier: 4.234A pdb=" N TYR 8 408 " --> pdb=" O PHE 8 404 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N GLU 8 411 " --> pdb=" O TRP 8 407 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLY 8 412 " --> pdb=" O TYR 8 408 " (cutoff:3.500A) Processing helix chain '8' and resid 414 through 438 removed outlier: 4.120A pdb=" N PHE 8 418 " --> pdb=" O ASP 8 414 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N THR 8 419 " --> pdb=" O GLU 8 415 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASP 8 437 " --> pdb=" O GLN 8 433 " (cutoff:3.500A) Processing helix chain '8' and resid 88 through 93 removed outlier: 5.405A pdb=" N VAL 8 93 " --> pdb=" O ASP 8 90 " (cutoff:3.500A) Processing helix chain 'b' and resid 10 through 29 Processing helix chain 'b' and resid 72 through 82 removed outlier: 6.228A pdb=" N ASP b 76 " --> pdb=" O PRO b 72 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N SER b 77 " --> pdb=" O GLY b 73 " (cutoff:3.500A) Proline residue: b 82 - end of helix Processing helix chain 'b' and resid 102 through 108 Processing helix chain 'b' and resid 113 through 130 removed outlier: 4.288A pdb=" N SER b 117 " --> pdb=" O GLU b 113 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N VAL b 118 " --> pdb=" O LEU b 114 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ASP b 120 " --> pdb=" O ASP b 116 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N VAL b 121 " --> pdb=" O SER b 117 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N CYS b 129 " --> pdb=" O GLU b 125 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N ASP b 130 " --> pdb=" O SER b 126 " (cutoff:3.500A) Processing helix chain 'b' and resid 147 through 162 removed outlier: 3.689A pdb=" N GLU b 160 " --> pdb=" O LYS b 156 " (cutoff:3.500A) Proline residue: b 162 - end of helix Processing helix chain 'b' and resid 182 through 198 removed outlier: 3.937A pdb=" N GLN b 193 " --> pdb=" O LEU b 189 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N GLU b 196 " --> pdb=" O HIS b 192 " (cutoff:3.500A) Processing helix chain 'b' and resid 205 through 216 Processing helix chain 'b' and resid 223 through 244 removed outlier: 3.691A pdb=" N THR b 239 " --> pdb=" O MET b 235 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N CYS b 241 " --> pdb=" O GLY b 237 " (cutoff:3.500A) removed outlier: 5.821A pdb=" N LEU b 242 " --> pdb=" O VAL b 238 " (cutoff:3.500A) Processing helix chain 'b' and resid 251 through 260 Processing helix chain 'b' and resid 280 through 285 removed outlier: 4.049A pdb=" N ARG b 284 " --> pdb=" O SER b 280 " (cutoff:3.500A) removed outlier: 5.686A pdb=" N ALA b 285 " --> pdb=" O GLN b 281 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 280 through 285' Processing helix chain 'b' and resid 287 through 297 Processing helix chain 'b' and resid 306 through 311 removed outlier: 4.402A pdb=" N GLY b 310 " --> pdb=" O ASP b 306 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N ARG b 311 " --> pdb=" O PRO b 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 306 through 311' Processing helix chain 'b' and resid 324 through 340 Processing helix chain 'b' and resid 381 through 400 removed outlier: 4.925A pdb=" N GLN b 385 " --> pdb=" O SER b 381 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N GLU b 386 " --> pdb=" O THR b 382 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N LEU b 387 " --> pdb=" O ALA b 383 " (cutoff:3.500A) Processing helix chain 'b' and resid 404 through 412 removed outlier: 4.234A pdb=" N TYR b 408 " --> pdb=" O PHE b 404 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N GLU b 411 " --> pdb=" O TRP b 407 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLY b 412 " --> pdb=" O TYR b 408 " (cutoff:3.500A) Processing helix chain 'b' and resid 414 through 438 removed outlier: 4.120A pdb=" N PHE b 418 " --> pdb=" O ASP b 414 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N THR b 419 " --> pdb=" O GLU b 415 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASP b 437 " --> pdb=" O GLN b 433 " (cutoff:3.500A) Processing helix chain 'b' and resid 88 through 93 removed outlier: 5.404A pdb=" N VAL b 93 " --> pdb=" O ASP b 90 " (cutoff:3.500A) Processing helix chain 'e' and resid 10 through 29 Processing helix chain 'e' and resid 72 through 82 removed outlier: 6.228A pdb=" N ASP e 76 " --> pdb=" O PRO e 72 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N SER e 77 " --> pdb=" O GLY e 73 " (cutoff:3.500A) Proline residue: e 82 - end of helix Processing helix chain 'e' and resid 102 through 108 Processing helix chain 'e' and resid 113 through 130 removed outlier: 4.288A pdb=" N SER e 117 " --> pdb=" O GLU e 113 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N VAL e 118 " --> pdb=" O LEU e 114 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ASP e 120 " --> pdb=" O ASP e 116 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N VAL e 121 " --> pdb=" O SER e 117 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N CYS e 129 " --> pdb=" O GLU e 125 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N ASP e 130 " --> pdb=" O SER e 126 " (cutoff:3.500A) Processing helix chain 'e' and resid 147 through 162 removed outlier: 3.689A pdb=" N GLU e 160 " --> pdb=" O LYS e 156 " (cutoff:3.500A) Proline residue: e 162 - end of helix Processing helix chain 'e' and resid 182 through 198 removed outlier: 3.937A pdb=" N GLN e 193 " --> pdb=" O LEU e 189 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N GLU e 196 " --> pdb=" O HIS e 192 " (cutoff:3.500A) Processing helix chain 'e' and resid 205 through 216 Processing helix chain 'e' and resid 223 through 244 removed outlier: 3.691A pdb=" N THR e 239 " --> pdb=" O MET e 235 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N CYS e 241 " --> pdb=" O GLY e 237 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N LEU e 242 " --> pdb=" O VAL e 238 " (cutoff:3.500A) Processing helix chain 'e' and resid 251 through 260 Processing helix chain 'e' and resid 280 through 285 removed outlier: 4.049A pdb=" N ARG e 284 " --> pdb=" O SER e 280 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA e 285 " --> pdb=" O GLN e 281 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 280 through 285' Processing helix chain 'e' and resid 287 through 297 Processing helix chain 'e' and resid 306 through 311 removed outlier: 4.402A pdb=" N GLY e 310 " --> pdb=" O ASP e 306 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ARG e 311 " --> pdb=" O PRO e 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 306 through 311' Processing helix chain 'e' and resid 324 through 340 Processing helix chain 'e' and resid 381 through 400 removed outlier: 4.925A pdb=" N GLN e 385 " --> pdb=" O SER e 381 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N GLU e 386 " --> pdb=" O THR e 382 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N LEU e 387 " --> pdb=" O ALA e 383 " (cutoff:3.500A) Processing helix chain 'e' and resid 404 through 412 removed outlier: 4.235A pdb=" N TYR e 408 " --> pdb=" O PHE e 404 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N GLU e 411 " --> pdb=" O TRP e 407 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLY e 412 " --> pdb=" O TYR e 408 " (cutoff:3.500A) Processing helix chain 'e' and resid 414 through 438 removed outlier: 4.120A pdb=" N PHE e 418 " --> pdb=" O ASP e 414 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N THR e 419 " --> pdb=" O GLU e 415 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASP e 437 " --> pdb=" O GLN e 433 " (cutoff:3.500A) Processing helix chain 'e' and resid 88 through 93 removed outlier: 5.404A pdb=" N VAL e 93 " --> pdb=" O ASP e 90 " (cutoff:3.500A) Processing helix chain 'P' and resid 337 through 374 removed outlier: 4.090A pdb=" N GLU P 353 " --> pdb=" O LYS P 349 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLY P 354 " --> pdb=" O GLU P 350 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N SER P 373 " --> pdb=" O GLU P 369 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N ASP P 374 " --> pdb=" O ARG P 370 " (cutoff:3.500A) Processing helix chain 'P' and resid 375 through 381 removed outlier: 4.868A pdb=" N THR P 379 " --> pdb=" O PRO P 375 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N ASN P 380 " --> pdb=" O ASN P 376 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N ARG P 381 " --> pdb=" O ARG P 377 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 375 through 381' Processing helix chain 'P' and resid 383 through 417 Proline residue: P 400 - end of helix removed outlier: 3.609A pdb=" N ALA P 408 " --> pdb=" O GLU P 404 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU P 411 " --> pdb=" O LYS P 407 " (cutoff:3.500A) Processing helix chain 'P' and resid 428 through 464 Processing helix chain 'E' and resid 337 through 374 removed outlier: 4.089A pdb=" N GLU E 353 " --> pdb=" O LYS E 349 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N GLY E 354 " --> pdb=" O GLU E 350 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N SER E 373 " --> pdb=" O GLU E 369 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N ASP E 374 " --> pdb=" O ARG E 370 " (cutoff:3.500A) Processing helix chain 'E' and resid 375 through 381 removed outlier: 4.867A pdb=" N THR E 379 " --> pdb=" O PRO E 375 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N ASN E 380 " --> pdb=" O ASN E 376 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N ARG E 381 " --> pdb=" O ARG E 377 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 375 through 381' Processing helix chain 'E' and resid 383 through 417 Proline residue: E 400 - end of helix removed outlier: 3.608A pdb=" N ALA E 408 " --> pdb=" O GLU E 404 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N GLU E 411 " --> pdb=" O LYS E 407 " (cutoff:3.500A) Processing helix chain 'E' and resid 428 through 464 Processing helix chain 'H' and resid 337 through 374 removed outlier: 4.090A pdb=" N GLU H 353 " --> pdb=" O LYS H 349 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLY H 354 " --> pdb=" O GLU H 350 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N SER H 373 " --> pdb=" O GLU H 369 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N ASP H 374 " --> pdb=" O ARG H 370 " (cutoff:3.500A) Processing helix chain 'H' and resid 375 through 381 removed outlier: 4.868A pdb=" N THR H 379 " --> pdb=" O PRO H 375 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N ASN H 380 " --> pdb=" O ASN H 376 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N ARG H 381 " --> pdb=" O ARG H 377 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 375 through 381' Processing helix chain 'H' and resid 383 through 417 Proline residue: H 400 - end of helix removed outlier: 3.608A pdb=" N ALA H 408 " --> pdb=" O GLU H 404 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N GLU H 411 " --> pdb=" O LYS H 407 " (cutoff:3.500A) Processing helix chain 'H' and resid 428 through 464 Processing helix chain 'K' and resid 337 through 374 removed outlier: 4.090A pdb=" N GLU K 353 " --> pdb=" O LYS K 349 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLY K 354 " --> pdb=" O GLU K 350 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N SER K 373 " --> pdb=" O GLU K 369 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N ASP K 374 " --> pdb=" O ARG K 370 " (cutoff:3.500A) Processing helix chain 'K' and resid 375 through 381 removed outlier: 4.867A pdb=" N THR K 379 " --> pdb=" O PRO K 375 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N ASN K 380 " --> pdb=" O ASN K 376 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N ARG K 381 " --> pdb=" O ARG K 377 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 375 through 381' Processing helix chain 'K' and resid 383 through 417 Proline residue: K 400 - end of helix removed outlier: 3.608A pdb=" N ALA K 408 " --> pdb=" O GLU K 404 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU K 411 " --> pdb=" O LYS K 407 " (cutoff:3.500A) Processing helix chain 'K' and resid 428 through 464 Processing helix chain 'N' and resid 337 through 374 removed outlier: 4.090A pdb=" N GLU N 353 " --> pdb=" O LYS N 349 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N GLY N 354 " --> pdb=" O GLU N 350 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N SER N 373 " --> pdb=" O GLU N 369 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N ASP N 374 " --> pdb=" O ARG N 370 " (cutoff:3.500A) Processing helix chain 'N' and resid 375 through 381 removed outlier: 4.867A pdb=" N THR N 379 " --> pdb=" O PRO N 375 " (cutoff:3.500A) removed outlier: 5.106A pdb=" N ASN N 380 " --> pdb=" O ASN N 376 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N ARG N 381 " --> pdb=" O ARG N 377 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 375 through 381' Processing helix chain 'N' and resid 383 through 417 Proline residue: N 400 - end of helix removed outlier: 3.609A pdb=" N ALA N 408 " --> pdb=" O GLU N 404 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU N 411 " --> pdb=" O LYS N 407 " (cutoff:3.500A) Processing helix chain 'N' and resid 428 through 464 Processing helix chain 'R' and resid 337 through 374 removed outlier: 4.089A pdb=" N GLU R 353 " --> pdb=" O LYS R 349 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLY R 354 " --> pdb=" O GLU R 350 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N SER R 373 " --> pdb=" O GLU R 369 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N ASP R 374 " --> pdb=" O ARG R 370 " (cutoff:3.500A) Processing helix chain 'R' and resid 375 through 381 removed outlier: 4.868A pdb=" N THR R 379 " --> pdb=" O PRO R 375 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N ASN R 380 " --> pdb=" O ASN R 376 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N ARG R 381 " --> pdb=" O ARG R 377 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 375 through 381' Processing helix chain 'R' and resid 383 through 417 Proline residue: R 400 - end of helix removed outlier: 3.608A pdb=" N ALA R 408 " --> pdb=" O GLU R 404 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU R 411 " --> pdb=" O LYS R 407 " (cutoff:3.500A) Processing helix chain 'R' and resid 428 through 464 Processing helix chain 'U' and resid 337 through 374 removed outlier: 4.089A pdb=" N GLU U 353 " --> pdb=" O LYS U 349 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLY U 354 " --> pdb=" O GLU U 350 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N SER U 373 " --> pdb=" O GLU U 369 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N ASP U 374 " --> pdb=" O ARG U 370 " (cutoff:3.500A) Processing helix chain 'U' and resid 375 through 381 removed outlier: 4.868A pdb=" N THR U 379 " --> pdb=" O PRO U 375 " (cutoff:3.500A) removed outlier: 5.106A pdb=" N ASN U 380 " --> pdb=" O ASN U 376 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N ARG U 381 " --> pdb=" O ARG U 377 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 375 through 381' Processing helix chain 'U' and resid 383 through 417 Proline residue: U 400 - end of helix removed outlier: 3.608A pdb=" N ALA U 408 " --> pdb=" O GLU U 404 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU U 411 " --> pdb=" O LYS U 407 " (cutoff:3.500A) Processing helix chain 'U' and resid 428 through 464 Processing helix chain 'X' and resid 337 through 374 removed outlier: 4.090A pdb=" N GLU X 353 " --> pdb=" O LYS X 349 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLY X 354 " --> pdb=" O GLU X 350 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N SER X 373 " --> pdb=" O GLU X 369 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N ASP X 374 " --> pdb=" O ARG X 370 " (cutoff:3.500A) Processing helix chain 'X' and resid 375 through 381 removed outlier: 4.867A pdb=" N THR X 379 " --> pdb=" O PRO X 375 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N ASN X 380 " --> pdb=" O ASN X 376 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N ARG X 381 " --> pdb=" O ARG X 377 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 375 through 381' Processing helix chain 'X' and resid 383 through 417 Proline residue: X 400 - end of helix removed outlier: 3.608A pdb=" N ALA X 408 " --> pdb=" O GLU X 404 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU X 411 " --> pdb=" O LYS X 407 " (cutoff:3.500A) Processing helix chain 'X' and resid 428 through 464 Processing helix chain '0' and resid 337 through 374 removed outlier: 4.090A pdb=" N GLU 0 353 " --> pdb=" O LYS 0 349 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLY 0 354 " --> pdb=" O GLU 0 350 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N SER 0 373 " --> pdb=" O GLU 0 369 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N ASP 0 374 " --> pdb=" O ARG 0 370 " (cutoff:3.500A) Processing helix chain '0' and resid 375 through 381 removed outlier: 4.867A pdb=" N THR 0 379 " --> pdb=" O PRO 0 375 " (cutoff:3.500A) removed outlier: 5.106A pdb=" N ASN 0 380 " --> pdb=" O ASN 0 376 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N ARG 0 381 " --> pdb=" O ARG 0 377 " (cutoff:3.500A) No H-bonds generated for 'chain '0' and resid 375 through 381' Processing helix chain '0' and resid 383 through 417 Proline residue: 0 400 - end of helix removed outlier: 3.608A pdb=" N ALA 0 408 " --> pdb=" O GLU 0 404 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU 0 411 " --> pdb=" O LYS 0 407 " (cutoff:3.500A) Processing helix chain '0' and resid 428 through 464 Processing helix chain '3' and resid 337 through 374 removed outlier: 4.090A pdb=" N GLU 3 353 " --> pdb=" O LYS 3 349 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N GLY 3 354 " --> pdb=" O GLU 3 350 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N SER 3 373 " --> pdb=" O GLU 3 369 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N ASP 3 374 " --> pdb=" O ARG 3 370 " (cutoff:3.500A) Processing helix chain '3' and resid 375 through 381 removed outlier: 4.868A pdb=" N THR 3 379 " --> pdb=" O PRO 3 375 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N ASN 3 380 " --> pdb=" O ASN 3 376 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N ARG 3 381 " --> pdb=" O ARG 3 377 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 375 through 381' Processing helix chain '3' and resid 383 through 417 Proline residue: 3 400 - end of helix removed outlier: 3.609A pdb=" N ALA 3 408 " --> pdb=" O GLU 3 404 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU 3 411 " --> pdb=" O LYS 3 407 " (cutoff:3.500A) Processing helix chain '3' and resid 428 through 464 Processing helix chain '6' and resid 337 through 374 removed outlier: 4.090A pdb=" N GLU 6 353 " --> pdb=" O LYS 6 349 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N GLY 6 354 " --> pdb=" O GLU 6 350 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N SER 6 373 " --> pdb=" O GLU 6 369 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N ASP 6 374 " --> pdb=" O ARG 6 370 " (cutoff:3.500A) Processing helix chain '6' and resid 375 through 381 removed outlier: 4.868A pdb=" N THR 6 379 " --> pdb=" O PRO 6 375 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N ASN 6 380 " --> pdb=" O ASN 6 376 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N ARG 6 381 " --> pdb=" O ARG 6 377 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 375 through 381' Processing helix chain '6' and resid 383 through 417 Proline residue: 6 400 - end of helix removed outlier: 3.608A pdb=" N ALA 6 408 " --> pdb=" O GLU 6 404 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU 6 411 " --> pdb=" O LYS 6 407 " (cutoff:3.500A) Processing helix chain '6' and resid 428 through 464 Processing helix chain '9' and resid 337 through 374 removed outlier: 4.089A pdb=" N GLU 9 353 " --> pdb=" O LYS 9 349 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLY 9 354 " --> pdb=" O GLU 9 350 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N SER 9 373 " --> pdb=" O GLU 9 369 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N ASP 9 374 " --> pdb=" O ARG 9 370 " (cutoff:3.500A) Processing helix chain '9' and resid 375 through 381 removed outlier: 4.868A pdb=" N THR 9 379 " --> pdb=" O PRO 9 375 " (cutoff:3.500A) removed outlier: 5.106A pdb=" N ASN 9 380 " --> pdb=" O ASN 9 376 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N ARG 9 381 " --> pdb=" O ARG 9 377 " (cutoff:3.500A) No H-bonds generated for 'chain '9' and resid 375 through 381' Processing helix chain '9' and resid 383 through 417 Proline residue: 9 400 - end of helix removed outlier: 3.608A pdb=" N ALA 9 408 " --> pdb=" O GLU 9 404 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU 9 411 " --> pdb=" O LYS 9 407 " (cutoff:3.500A) Processing helix chain '9' and resid 428 through 464 Processing helix chain 'c' and resid 337 through 374 removed outlier: 4.090A pdb=" N GLU c 353 " --> pdb=" O LYS c 349 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLY c 354 " --> pdb=" O GLU c 350 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N SER c 373 " --> pdb=" O GLU c 369 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N ASP c 374 " --> pdb=" O ARG c 370 " (cutoff:3.500A) Processing helix chain 'c' and resid 375 through 381 removed outlier: 4.868A pdb=" N THR c 379 " --> pdb=" O PRO c 375 " (cutoff:3.500A) removed outlier: 5.106A pdb=" N ASN c 380 " --> pdb=" O ASN c 376 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N ARG c 381 " --> pdb=" O ARG c 377 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 375 through 381' Processing helix chain 'c' and resid 383 through 417 Proline residue: c 400 - end of helix removed outlier: 3.609A pdb=" N ALA c 408 " --> pdb=" O GLU c 404 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N GLU c 411 " --> pdb=" O LYS c 407 " (cutoff:3.500A) Processing helix chain 'c' and resid 428 through 464 Processing helix chain 'f' and resid 337 through 374 removed outlier: 4.090A pdb=" N GLU f 353 " --> pdb=" O LYS f 349 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLY f 354 " --> pdb=" O GLU f 350 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N SER f 373 " --> pdb=" O GLU f 369 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N ASP f 374 " --> pdb=" O ARG f 370 " (cutoff:3.500A) Processing helix chain 'f' and resid 375 through 381 removed outlier: 4.868A pdb=" N THR f 379 " --> pdb=" O PRO f 375 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N ASN f 380 " --> pdb=" O ASN f 376 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N ARG f 381 " --> pdb=" O ARG f 377 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 375 through 381' Processing helix chain 'f' and resid 383 through 417 Proline residue: f 400 - end of helix removed outlier: 3.608A pdb=" N ALA f 408 " --> pdb=" O GLU f 404 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU f 411 " --> pdb=" O LYS f 407 " (cutoff:3.500A) Processing helix chain 'f' and resid 428 through 464 Processing sheet with id= 1, first strand: chain 'A' and resid 52 through 56 removed outlier: 6.658A pdb=" N PHE A 52 " --> pdb=" O ARG A 64 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N LYS A 60 " --> pdb=" O THR A 56 " (cutoff:3.500A) removed outlier: 10.183A pdb=" N CYS A 4 " --> pdb=" O VAL A 62 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ARG A 64 " --> pdb=" O CYS A 4 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N GLY A 134 " --> pdb=" O GLU A 3 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N SER A 140 " --> pdb=" O VAL A 9 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N HIS A 266 " --> pdb=" O ASP A 199 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ALA A 270 " --> pdb=" O MET A 203 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'C' and resid 52 through 56 removed outlier: 6.658A pdb=" N PHE C 52 " --> pdb=" O ARG C 64 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N LYS C 60 " --> pdb=" O THR C 56 " (cutoff:3.500A) removed outlier: 10.183A pdb=" N CYS C 4 " --> pdb=" O VAL C 62 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ARG C 64 " --> pdb=" O CYS C 4 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLY C 134 " --> pdb=" O GLU C 3 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N SER C 140 " --> pdb=" O VAL C 9 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N HIS C 266 " --> pdb=" O ASP C 199 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ALA C 270 " --> pdb=" O MET C 203 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'F' and resid 52 through 56 removed outlier: 6.658A pdb=" N PHE F 52 " --> pdb=" O ARG F 64 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N LYS F 60 " --> pdb=" O THR F 56 " (cutoff:3.500A) removed outlier: 10.182A pdb=" N CYS F 4 " --> pdb=" O VAL F 62 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ARG F 64 " --> pdb=" O CYS F 4 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N GLY F 134 " --> pdb=" O GLU F 3 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N SER F 140 " --> pdb=" O VAL F 9 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N HIS F 266 " --> pdb=" O ASP F 199 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ALA F 270 " --> pdb=" O MET F 203 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'I' and resid 52 through 56 removed outlier: 6.658A pdb=" N PHE I 52 " --> pdb=" O ARG I 64 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N LYS I 60 " --> pdb=" O THR I 56 " (cutoff:3.500A) removed outlier: 10.182A pdb=" N CYS I 4 " --> pdb=" O VAL I 62 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ARG I 64 " --> pdb=" O CYS I 4 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLY I 134 " --> pdb=" O GLU I 3 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N SER I 140 " --> pdb=" O VAL I 9 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N HIS I 266 " --> pdb=" O ASP I 199 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ALA I 270 " --> pdb=" O MET I 203 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'L' and resid 52 through 56 removed outlier: 6.658A pdb=" N PHE L 52 " --> pdb=" O ARG L 64 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N LYS L 60 " --> pdb=" O THR L 56 " (cutoff:3.500A) removed outlier: 10.183A pdb=" N CYS L 4 " --> pdb=" O VAL L 62 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ARG L 64 " --> pdb=" O CYS L 4 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N GLY L 134 " --> pdb=" O GLU L 3 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N SER L 140 " --> pdb=" O VAL L 9 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N HIS L 266 " --> pdb=" O ASP L 199 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ALA L 270 " --> pdb=" O MET L 203 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'O' and resid 52 through 56 removed outlier: 6.658A pdb=" N PHE O 52 " --> pdb=" O ARG O 64 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N LYS O 60 " --> pdb=" O THR O 56 " (cutoff:3.500A) removed outlier: 10.182A pdb=" N CYS O 4 " --> pdb=" O VAL O 62 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ARG O 64 " --> pdb=" O CYS O 4 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N GLY O 134 " --> pdb=" O GLU O 3 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N SER O 140 " --> pdb=" O VAL O 9 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N HIS O 266 " --> pdb=" O ASP O 199 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ALA O 270 " --> pdb=" O MET O 203 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'S' and resid 52 through 56 removed outlier: 6.658A pdb=" N PHE S 52 " --> pdb=" O ARG S 64 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N LYS S 60 " --> pdb=" O THR S 56 " (cutoff:3.500A) removed outlier: 10.183A pdb=" N CYS S 4 " --> pdb=" O VAL S 62 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ARG S 64 " --> pdb=" O CYS S 4 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLY S 134 " --> pdb=" O GLU S 3 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N SER S 140 " --> pdb=" O VAL S 9 " (cutoff:3.500A) removed outlier: 5.912A pdb=" N HIS S 266 " --> pdb=" O ASP S 199 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ALA S 270 " --> pdb=" O MET S 203 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'V' and resid 52 through 56 removed outlier: 6.658A pdb=" N PHE V 52 " --> pdb=" O ARG V 64 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N LYS V 60 " --> pdb=" O THR V 56 " (cutoff:3.500A) removed outlier: 10.182A pdb=" N CYS V 4 " --> pdb=" O VAL V 62 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ARG V 64 " --> pdb=" O CYS V 4 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N GLY V 134 " --> pdb=" O GLU V 3 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N SER V 140 " --> pdb=" O VAL V 9 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N HIS V 266 " --> pdb=" O ASP V 199 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ALA V 270 " --> pdb=" O MET V 203 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'Y' and resid 52 through 56 removed outlier: 6.658A pdb=" N PHE Y 52 " --> pdb=" O ARG Y 64 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N LYS Y 60 " --> pdb=" O THR Y 56 " (cutoff:3.500A) removed outlier: 10.183A pdb=" N CYS Y 4 " --> pdb=" O VAL Y 62 " (cutoff:3.500A) removed outlier: 5.734A pdb=" N ARG Y 64 " --> pdb=" O CYS Y 4 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLY Y 134 " --> pdb=" O GLU Y 3 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N SER Y 140 " --> pdb=" O VAL Y 9 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N HIS Y 266 " --> pdb=" O ASP Y 199 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ALA Y 270 " --> pdb=" O MET Y 203 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain '1' and resid 52 through 56 removed outlier: 6.658A pdb=" N PHE 1 52 " --> pdb=" O ARG 1 64 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N LYS 1 60 " --> pdb=" O THR 1 56 " (cutoff:3.500A) removed outlier: 10.182A pdb=" N CYS 1 4 " --> pdb=" O VAL 1 62 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ARG 1 64 " --> pdb=" O CYS 1 4 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N GLY 1 134 " --> pdb=" O GLU 1 3 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N SER 1 140 " --> pdb=" O VAL 1 9 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N HIS 1 266 " --> pdb=" O ASP 1 199 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ALA 1 270 " --> pdb=" O MET 1 203 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain '4' and resid 52 through 56 removed outlier: 6.658A pdb=" N PHE 4 52 " --> pdb=" O ARG 4 64 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N LYS 4 60 " --> pdb=" O THR 4 56 " (cutoff:3.500A) removed outlier: 10.183A pdb=" N CYS 4 4 " --> pdb=" O VAL 4 62 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ARG 4 64 " --> pdb=" O CYS 4 4 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLY 4 134 " --> pdb=" O GLU 4 3 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N SER 4 140 " --> pdb=" O VAL 4 9 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N HIS 4 266 " --> pdb=" O ASP 4 199 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ALA 4 270 " --> pdb=" O MET 4 203 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain '7' and resid 52 through 56 removed outlier: 6.658A pdb=" N PHE 7 52 " --> pdb=" O ARG 7 64 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N LYS 7 60 " --> pdb=" O THR 7 56 " (cutoff:3.500A) removed outlier: 10.182A pdb=" N CYS 7 4 " --> pdb=" O VAL 7 62 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ARG 7 64 " --> pdb=" O CYS 7 4 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N GLY 7 134 " --> pdb=" O GLU 7 3 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N SER 7 140 " --> pdb=" O VAL 7 9 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N HIS 7 266 " --> pdb=" O ASP 7 199 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ALA 7 270 " --> pdb=" O MET 7 203 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'a' and resid 52 through 56 removed outlier: 6.658A pdb=" N PHE a 52 " --> pdb=" O ARG a 64 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N LYS a 60 " --> pdb=" O THR a 56 " (cutoff:3.500A) removed outlier: 10.183A pdb=" N CYS a 4 " --> pdb=" O VAL a 62 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ARG a 64 " --> pdb=" O CYS a 4 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N GLY a 134 " --> pdb=" O GLU a 3 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N SER a 140 " --> pdb=" O VAL a 9 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N HIS a 266 " --> pdb=" O ASP a 199 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ALA a 270 " --> pdb=" O MET a 203 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'd' and resid 52 through 56 removed outlier: 6.658A pdb=" N PHE d 52 " --> pdb=" O ARG d 64 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N LYS d 60 " --> pdb=" O THR d 56 " (cutoff:3.500A) removed outlier: 10.182A pdb=" N CYS d 4 " --> pdb=" O VAL d 62 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ARG d 64 " --> pdb=" O CYS d 4 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N GLY d 134 " --> pdb=" O GLU d 3 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N SER d 140 " --> pdb=" O VAL d 9 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N HIS d 266 " --> pdb=" O ASP d 199 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ALA d 270 " --> pdb=" O MET d 203 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'B' and resid 53 through 56 removed outlier: 6.763A pdb=" N LYS B 60 " --> pdb=" O ALA B 56 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'B' and resid 65 through 68 removed outlier: 4.413A pdb=" N SER B 140 " --> pdb=" O ALA B 9 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ILE B 165 " --> pdb=" O GLN B 133 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N HIS B 139 " --> pdb=" O PHE B 169 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N HIS B 266 " --> pdb=" O ASP B 199 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR B 314 " --> pdb=" O ASN B 380 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'D' and resid 53 through 56 removed outlier: 6.763A pdb=" N LYS D 60 " --> pdb=" O ALA D 56 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'D' and resid 65 through 68 removed outlier: 4.414A pdb=" N SER D 140 " --> pdb=" O ALA D 9 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ILE D 165 " --> pdb=" O GLN D 133 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N HIS D 139 " --> pdb=" O PHE D 169 " (cutoff:3.500A) removed outlier: 5.588A pdb=" N HIS D 266 " --> pdb=" O ASP D 199 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR D 314 " --> pdb=" O ASN D 380 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'G' and resid 53 through 56 removed outlier: 6.764A pdb=" N LYS G 60 " --> pdb=" O ALA G 56 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'G' and resid 65 through 68 removed outlier: 4.413A pdb=" N SER G 140 " --> pdb=" O ALA G 9 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ILE G 165 " --> pdb=" O GLN G 133 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N HIS G 139 " --> pdb=" O PHE G 169 " (cutoff:3.500A) removed outlier: 5.588A pdb=" N HIS G 266 " --> pdb=" O ASP G 199 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR G 314 " --> pdb=" O ASN G 380 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'J' and resid 53 through 56 removed outlier: 6.764A pdb=" N LYS J 60 " --> pdb=" O ALA J 56 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'J' and resid 65 through 68 removed outlier: 4.413A pdb=" N SER J 140 " --> pdb=" O ALA J 9 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ILE J 165 " --> pdb=" O GLN J 133 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N HIS J 139 " --> pdb=" O PHE J 169 " (cutoff:3.500A) removed outlier: 5.588A pdb=" N HIS J 266 " --> pdb=" O ASP J 199 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR J 314 " --> pdb=" O ASN J 380 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'M' and resid 53 through 56 removed outlier: 6.764A pdb=" N LYS M 60 " --> pdb=" O ALA M 56 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'M' and resid 65 through 68 removed outlier: 4.413A pdb=" N SER M 140 " --> pdb=" O ALA M 9 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ILE M 165 " --> pdb=" O GLN M 133 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N HIS M 139 " --> pdb=" O PHE M 169 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N HIS M 266 " --> pdb=" O ASP M 199 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR M 314 " --> pdb=" O ASN M 380 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'Q' and resid 53 through 56 removed outlier: 6.763A pdb=" N LYS Q 60 " --> pdb=" O ALA Q 56 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'Q' and resid 65 through 68 removed outlier: 4.412A pdb=" N SER Q 140 " --> pdb=" O ALA Q 9 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ILE Q 165 " --> pdb=" O GLN Q 133 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N HIS Q 139 " --> pdb=" O PHE Q 169 " (cutoff:3.500A) removed outlier: 5.588A pdb=" N HIS Q 266 " --> pdb=" O ASP Q 199 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR Q 314 " --> pdb=" O ASN Q 380 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'T' and resid 53 through 56 removed outlier: 6.763A pdb=" N LYS T 60 " --> pdb=" O ALA T 56 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'T' and resid 65 through 68 removed outlier: 4.413A pdb=" N SER T 140 " --> pdb=" O ALA T 9 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ILE T 165 " --> pdb=" O GLN T 133 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N HIS T 139 " --> pdb=" O PHE T 169 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N HIS T 266 " --> pdb=" O ASP T 199 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR T 314 " --> pdb=" O ASN T 380 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'W' and resid 53 through 56 removed outlier: 6.763A pdb=" N LYS W 60 " --> pdb=" O ALA W 56 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'W' and resid 65 through 68 removed outlier: 4.413A pdb=" N SER W 140 " --> pdb=" O ALA W 9 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ILE W 165 " --> pdb=" O GLN W 133 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N HIS W 139 " --> pdb=" O PHE W 169 " (cutoff:3.500A) removed outlier: 5.588A pdb=" N HIS W 266 " --> pdb=" O ASP W 199 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR W 314 " --> pdb=" O ASN W 380 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'Z' and resid 53 through 56 removed outlier: 6.763A pdb=" N LYS Z 60 " --> pdb=" O ALA Z 56 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'Z' and resid 65 through 68 removed outlier: 4.414A pdb=" N SER Z 140 " --> pdb=" O ALA Z 9 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ILE Z 165 " --> pdb=" O GLN Z 133 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N HIS Z 139 " --> pdb=" O PHE Z 169 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N HIS Z 266 " --> pdb=" O ASP Z 199 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR Z 314 " --> pdb=" O ASN Z 380 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain '2' and resid 53 through 56 removed outlier: 6.763A pdb=" N LYS 2 60 " --> pdb=" O ALA 2 56 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain '2' and resid 65 through 68 removed outlier: 4.413A pdb=" N SER 2 140 " --> pdb=" O ALA 2 9 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ILE 2 165 " --> pdb=" O GLN 2 133 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N HIS 2 139 " --> pdb=" O PHE 2 169 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N HIS 2 266 " --> pdb=" O ASP 2 199 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR 2 314 " --> pdb=" O ASN 2 380 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain '5' and resid 53 through 56 removed outlier: 6.762A pdb=" N LYS 5 60 " --> pdb=" O ALA 5 56 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain '5' and resid 65 through 68 removed outlier: 4.413A pdb=" N SER 5 140 " --> pdb=" O ALA 5 9 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ILE 5 165 " --> pdb=" O GLN 5 133 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N HIS 5 139 " --> pdb=" O PHE 5 169 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N HIS 5 266 " --> pdb=" O ASP 5 199 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR 5 314 " --> pdb=" O ASN 5 380 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain '8' and resid 53 through 56 removed outlier: 6.764A pdb=" N LYS 8 60 " --> pdb=" O ALA 8 56 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain '8' and resid 65 through 68 removed outlier: 4.413A pdb=" N SER 8 140 " --> pdb=" O ALA 8 9 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ILE 8 165 " --> pdb=" O GLN 8 133 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N HIS 8 139 " --> pdb=" O PHE 8 169 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N HIS 8 266 " --> pdb=" O ASP 8 199 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR 8 314 " --> pdb=" O ASN 8 380 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'b' and resid 53 through 56 removed outlier: 6.764A pdb=" N LYS b 60 " --> pdb=" O ALA b 56 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'b' and resid 65 through 68 removed outlier: 4.413A pdb=" N SER b 140 " --> pdb=" O ALA b 9 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ILE b 165 " --> pdb=" O GLN b 133 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N HIS b 139 " --> pdb=" O PHE b 169 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N HIS b 266 " --> pdb=" O ASP b 199 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR b 314 " --> pdb=" O ASN b 380 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'e' and resid 53 through 56 removed outlier: 6.764A pdb=" N LYS e 60 " --> pdb=" O ALA e 56 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'e' and resid 65 through 68 removed outlier: 4.414A pdb=" N SER e 140 " --> pdb=" O ALA e 9 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ILE e 165 " --> pdb=" O GLN e 133 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N HIS e 139 " --> pdb=" O PHE e 169 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N HIS e 266 " --> pdb=" O ASP e 199 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR e 314 " --> pdb=" O ASN e 380 " (cutoff:3.500A) 6258 hydrogen bonds defined for protein. 18564 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: 46.51 Time building geometry restraints manager: 34.96 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.32: 28256 1.32 - 1.44: 28260 1.44 - 1.56: 56204 1.56 - 1.69: 148 1.69 - 1.81: 1204 Bond restraints: 114072 Sorted by residual: bond pdb=" C21 POU 5 502 " pdb=" C22 POU 5 502 " ideal model delta sigma weight residual 1.377 1.563 -0.186 2.00e-02 2.50e+03 8.62e+01 bond pdb=" C21 POU T 502 " pdb=" C22 POU T 502 " ideal model delta sigma weight residual 1.377 1.563 -0.186 2.00e-02 2.50e+03 8.61e+01 bond pdb=" C21 POU 2 502 " pdb=" C22 POU 2 502 " ideal model delta sigma weight residual 1.377 1.563 -0.186 2.00e-02 2.50e+03 8.60e+01 bond pdb=" C21 POU Z 502 " pdb=" C22 POU Z 502 " ideal model delta sigma weight residual 1.377 1.562 -0.185 2.00e-02 2.50e+03 8.59e+01 bond pdb=" C21 POU M 502 " pdb=" C22 POU M 502 " ideal model delta sigma weight residual 1.377 1.562 -0.185 2.00e-02 2.50e+03 8.58e+01 ... (remaining 114067 not shown) Histogram of bond angle deviations from ideal: 96.16 - 104.25: 1877 104.25 - 112.33: 57702 112.33 - 120.42: 50432 120.42 - 128.51: 43756 128.51 - 136.60: 835 Bond angle restraints: 154602 Sorted by residual: angle pdb=" C PHE J 244 " pdb=" N PRO J 245 " pdb=" CA PRO J 245 " ideal model delta sigma weight residual 120.03 128.39 -8.36 9.90e-01 1.02e+00 7.13e+01 angle pdb=" C PHE W 244 " pdb=" N PRO W 245 " pdb=" CA PRO W 245 " ideal model delta sigma weight residual 120.03 128.38 -8.35 9.90e-01 1.02e+00 7.12e+01 angle pdb=" C PHE Z 244 " pdb=" N PRO Z 245 " pdb=" CA PRO Z 245 " ideal model delta sigma weight residual 120.03 128.37 -8.34 9.90e-01 1.02e+00 7.10e+01 angle pdb=" C PHE 5 244 " pdb=" N PRO 5 245 " pdb=" CA PRO 5 245 " ideal model delta sigma weight residual 120.03 128.36 -8.33 9.90e-01 1.02e+00 7.08e+01 angle pdb=" C PHE 2 244 " pdb=" N PRO 2 245 " pdb=" CA PRO 2 245 " ideal model delta sigma weight residual 120.03 128.36 -8.33 9.90e-01 1.02e+00 7.07e+01 ... (remaining 154597 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 33.94: 66895 33.94 - 67.87: 1061 67.87 - 101.81: 126 101.81 - 135.74: 56 135.74 - 169.68: 56 Dihedral angle restraints: 68194 sinusoidal: 28056 harmonic: 40138 Sorted by residual: dihedral pdb=" C5' GTP a 501 " pdb=" O5' GTP a 501 " pdb=" PA GTP a 501 " pdb=" O3A GTP a 501 " ideal model delta sinusoidal sigma weight residual 69.27 -121.05 -169.68 1 2.00e+01 2.50e-03 4.76e+01 dihedral pdb=" C5' GTP L 501 " pdb=" O5' GTP L 501 " pdb=" PA GTP L 501 " pdb=" O3A GTP L 501 " ideal model delta sinusoidal sigma weight residual 69.27 -121.06 -169.67 1 2.00e+01 2.50e-03 4.76e+01 dihedral pdb=" C5' GTP 1 501 " pdb=" O5' GTP 1 501 " pdb=" PA GTP 1 501 " pdb=" O3A GTP 1 501 " ideal model delta sinusoidal sigma weight residual 69.27 -121.07 -169.66 1 2.00e+01 2.50e-03 4.76e+01 ... (remaining 68191 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.134: 14391 0.134 - 0.267: 2227 0.267 - 0.401: 56 0.401 - 0.534: 14 0.534 - 0.668: 14 Chirality restraints: 16702 Sorted by residual: chirality pdb=" C15 POU M 502 " pdb=" C14 POU M 502 " pdb=" C21 POU M 502 " pdb=" O15 POU M 502 " both_signs ideal model delta sigma weight residual False -2.54 -1.87 -0.67 2.00e-01 2.50e+01 1.11e+01 chirality pdb=" C15 POU D 502 " pdb=" C14 POU D 502 " pdb=" C21 POU D 502 " pdb=" O15 POU D 502 " both_signs ideal model delta sigma weight residual False -2.54 -1.87 -0.67 2.00e-01 2.50e+01 1.11e+01 chirality pdb=" C15 POU G 502 " pdb=" C14 POU G 502 " pdb=" C21 POU G 502 " pdb=" O15 POU G 502 " both_signs ideal model delta sigma weight residual False -2.54 -1.87 -0.67 2.00e-01 2.50e+01 1.11e+01 ... (remaining 16699 not shown) Planarity restraints: 20076 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C CYS I 347 " -0.103 5.00e-02 4.00e+02 1.55e-01 3.86e+01 pdb=" N PRO I 348 " 0.269 5.00e-02 4.00e+02 pdb=" CA PRO I 348 " -0.088 5.00e-02 4.00e+02 pdb=" CD PRO I 348 " -0.078 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C CYS 7 347 " 0.103 5.00e-02 4.00e+02 1.55e-01 3.86e+01 pdb=" N PRO 7 348 " -0.268 5.00e-02 4.00e+02 pdb=" CA PRO 7 348 " 0.088 5.00e-02 4.00e+02 pdb=" CD PRO 7 348 " 0.078 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C CYS V 347 " 0.103 5.00e-02 4.00e+02 1.55e-01 3.86e+01 pdb=" N PRO V 348 " -0.268 5.00e-02 4.00e+02 pdb=" CA PRO V 348 " 0.088 5.00e-02 4.00e+02 pdb=" CD PRO V 348 " 0.078 5.00e-02 4.00e+02 ... (remaining 20073 not shown) Histogram of nonbonded interaction distances: 1.89 - 2.50: 237 2.50 - 3.10: 95623 3.10 - 3.70: 173539 3.70 - 4.30: 270326 4.30 - 4.90: 429459 Nonbonded interactions: 969184 Sorted by model distance: nonbonded pdb=" O1B GTP 1 501 " pdb="MG MG 1 502 " model vdw 1.894 2.170 nonbonded pdb=" O1B GTP C 501 " pdb="MG MG C 502 " model vdw 1.895 2.170 nonbonded pdb=" O1B GTP V 501 " pdb="MG MG V 502 " model vdw 1.895 2.170 nonbonded pdb=" O1B GTP 4 501 " pdb="MG MG 4 502 " model vdw 1.895 2.170 nonbonded pdb=" O1B GTP Y 501 " pdb="MG MG Y 502 " model vdw 1.895 2.170 ... (remaining 969179 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '3' selection = chain '6' selection = chain '9' selection = chain 'E' selection = chain 'H' selection = chain 'K' selection = chain 'N' selection = chain 'P' selection = chain 'R' selection = chain 'U' selection = chain 'X' selection = chain 'c' selection = chain 'f' } ncs_group { reference = chain '1' selection = chain '4' selection = chain '7' selection = chain 'A' selection = chain 'C' selection = chain 'F' selection = chain 'I' selection = chain 'L' selection = chain 'O' selection = chain 'S' selection = chain 'V' selection = chain 'Y' selection = chain 'a' selection = chain 'd' } ncs_group { reference = chain '2' selection = chain '5' selection = chain '8' selection = chain 'B' selection = chain 'D' selection = chain 'G' selection = chain 'J' selection = chain 'M' selection = chain 'Q' selection = chain 'T' selection = chain 'W' selection = chain 'Z' selection = chain 'b' selection = chain 'e' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 4.990 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.110 Extract box with map and model: 28.950 Check model and map are aligned: 1.180 Set scattering table: 0.740 Process input model: 237.250 Find NCS groups from input model: 6.540 Set up NCS constraints: 1.140 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.120 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 283.040 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7359 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 : 0.019 0.186 114072 Z= 1.245 Angle : 1.341 17.513 154602 Z= 0.836 Chirality : 0.096 0.668 16702 Planarity : 0.018 0.155 20076 Dihedral : 13.694 169.677 42378 Min Nonbonded Distance : 1.894 Molprobity Statistics. All-atom Clashscore : 3.71 Ramachandran Plot: Outliers : 2.24 % Allowed : 5.79 % Favored : 91.96 % Rotamer: Outliers : 0.00 % Allowed : 0.30 % Favored : 99.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.01 (0.07), residues: 13720 helix: -0.76 (0.05), residues: 6860 sheet: 0.76 (0.12), residues: 1806 loop : -0.85 (0.10), residues: 5054 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.058 0.009 TRP Z 346 HIS 0.009 0.002 HIS O 61 PHE 0.034 0.005 PHE X 428 TYR 0.056 0.007 TYR 8 61 ARG 0.011 0.001 ARG C 243 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27440 Ramachandran restraints generated. 13720 Oldfield, 0 Emsley, 13720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27440 Ramachandran restraints generated. 13720 Oldfield, 0 Emsley, 13720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3474 residues out of total 11886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3474 time to evaluate : 9.165 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 115 ILE cc_start: 0.8941 (tp) cc_final: 0.8614 (tp) REVERT: A 352 LYS cc_start: 0.5567 (mmtt) cc_final: 0.4896 (mmtt) REVERT: B 302 MET cc_start: 0.7650 (mtp) cc_final: 0.7440 (mtm) REVERT: B 414 ASP cc_start: 0.8203 (t0) cc_final: 0.7432 (t0) REVERT: P 452 LEU cc_start: 0.6516 (tp) cc_final: 0.6100 (tp) REVERT: C 21 TRP cc_start: 0.8305 (m100) cc_final: 0.7988 (m100) REVERT: C 326 LYS cc_start: 0.6595 (mmtt) cc_final: 0.5130 (pttm) REVERT: C 352 LYS cc_start: 0.5096 (mmtt) cc_final: 0.3902 (mptt) REVERT: D 14 ASN cc_start: 0.7069 (m-40) cc_final: 0.6493 (m-40) REVERT: D 326 LYS cc_start: 0.8969 (tttm) cc_final: 0.8493 (tttm) REVERT: D 414 ASP cc_start: 0.7877 (t0) cc_final: 0.7278 (t0) REVERT: F 326 LYS cc_start: 0.6019 (mmtt) cc_final: 0.5768 (mmtt) REVERT: F 352 LYS cc_start: 0.5521 (mmtt) cc_final: 0.4631 (mmtt) REVERT: G 205 ASP cc_start: 0.7172 (t0) cc_final: 0.6958 (t0) REVERT: G 326 LYS cc_start: 0.8830 (tttm) cc_final: 0.8613 (tttm) REVERT: H 365 PHE cc_start: 0.8174 (t80) cc_final: 0.7760 (t80) REVERT: I 166 LYS cc_start: 0.7845 (mttp) cc_final: 0.7617 (mttp) REVERT: I 326 LYS cc_start: 0.5781 (mmtt) cc_final: 0.4316 (pttm) REVERT: I 346 TRP cc_start: 0.4479 (m100) cc_final: 0.4226 (m100) REVERT: I 352 LYS cc_start: 0.5649 (mmtt) cc_final: 0.4749 (mmtp) REVERT: I 367 ASP cc_start: 0.7070 (p0) cc_final: 0.6820 (p0) REVERT: J 414 ASP cc_start: 0.7685 (t0) cc_final: 0.7252 (t0) REVERT: L 98 ASP cc_start: 0.7627 (p0) cc_final: 0.7186 (p0) REVERT: L 324 VAL cc_start: 0.9077 (t) cc_final: 0.8619 (t) REVERT: L 352 LYS cc_start: 0.5331 (mmtt) cc_final: 0.4166 (mmtp) REVERT: O 98 ASP cc_start: 0.7254 (p0) cc_final: 0.6726 (p0) REVERT: S 352 LYS cc_start: 0.5750 (mmtt) cc_final: 0.5068 (mptt) REVERT: T 326 LYS cc_start: 0.8948 (tttm) cc_final: 0.8744 (tttm) REVERT: T 414 ASP cc_start: 0.7610 (t0) cc_final: 0.7285 (t0) REVERT: V 98 ASP cc_start: 0.7265 (p0) cc_final: 0.6730 (p0) REVERT: V 115 ILE cc_start: 0.8770 (tp) cc_final: 0.8566 (tp) REVERT: V 352 LYS cc_start: 0.5244 (mmtt) cc_final: 0.4980 (mmtm) REVERT: Y 98 ASP cc_start: 0.7607 (p0) cc_final: 0.7157 (p0) REVERT: Y 177 VAL cc_start: 0.8670 (m) cc_final: 0.8362 (m) REVERT: Y 326 LYS cc_start: 0.6407 (mmtt) cc_final: 0.6080 (mmtt) REVERT: Y 342 GLN cc_start: 0.7607 (mm-40) cc_final: 0.7376 (mm110) REVERT: Y 352 LYS cc_start: 0.5014 (mmtt) cc_final: 0.4215 (tptt) REVERT: Z 137 LEU cc_start: 0.8496 (tp) cc_final: 0.8294 (tp) REVERT: Z 414 ASP cc_start: 0.7649 (t0) cc_final: 0.7067 (t0) REVERT: 1 326 LYS cc_start: 0.7092 (mmtt) cc_final: 0.6887 (mptt) REVERT: 1 352 LYS cc_start: 0.5613 (mmtt) cc_final: 0.4126 (mmtt) REVERT: 2 414 ASP cc_start: 0.7999 (t0) cc_final: 0.7091 (t0) REVERT: 4 326 LYS cc_start: 0.7064 (mmtt) cc_final: 0.6811 (mptt) REVERT: 4 352 LYS cc_start: 0.5070 (mmtt) cc_final: 0.4275 (mmtt) REVERT: 5 414 ASP cc_start: 0.8201 (t0) cc_final: 0.7569 (t0) REVERT: 7 115 ILE cc_start: 0.8894 (tp) cc_final: 0.8569 (tp) REVERT: 7 352 LYS cc_start: 0.5395 (mmtt) cc_final: 0.4308 (mmtp) REVERT: 8 414 ASP cc_start: 0.8099 (t0) cc_final: 0.6559 (t0) REVERT: 9 381 ARG cc_start: 0.7742 (ttt180) cc_final: 0.7529 (ttt180) REVERT: a 326 LYS cc_start: 0.6856 (mmtt) cc_final: 0.6500 (mmtt) REVERT: a 352 LYS cc_start: 0.5031 (mmtt) cc_final: 0.4735 (mptt) REVERT: b 314 THR cc_start: 0.8437 (t) cc_final: 0.7957 (t) REVERT: b 414 ASP cc_start: 0.8255 (t0) cc_final: 0.7740 (t0) REVERT: d 115 ILE cc_start: 0.8843 (tp) cc_final: 0.8581 (tp) REVERT: d 346 TRP cc_start: 0.4759 (m100) cc_final: 0.4403 (m100) REVERT: e 259 MET cc_start: 0.7476 (mmm) cc_final: 0.7251 (mmm) REVERT: e 414 ASP cc_start: 0.8380 (t0) cc_final: 0.7838 (t0) outliers start: 0 outliers final: 0 residues processed: 3474 average time/residue: 1.0469 time to fit residues: 6091.7076 Evaluate side-chains 1796 residues out of total 11886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1796 time to evaluate : 9.249 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1372 random chunks: chunk 1158 optimal weight: 0.9990 chunk 1039 optimal weight: 0.4980 chunk 577 optimal weight: 6.9990 chunk 355 optimal weight: 0.9980 chunk 701 optimal weight: 5.9990 chunk 555 optimal weight: 1.9990 chunk 1075 optimal weight: 10.0000 chunk 416 optimal weight: 2.9990 chunk 653 optimal weight: 2.9990 chunk 800 optimal weight: 0.5980 chunk 1245 optimal weight: 10.0000 overall best weight: 1.0184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 15 GLN B 139 HIS B 309 HIS ** B 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 128 GLN ** D 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 15 GLN D 136 GLN D 309 HIS D 394 GLN E 376 ASN G 15 GLN G 37 HIS G 139 HIS G 309 HIS I 31 GLN J 15 GLN J 50 ASN J 139 HIS J 309 HIS K 435 GLN L 301 GLN M 15 GLN M 139 HIS M 309 HIS ** M 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 376 ASN Q 15 GLN Q 139 HIS Q 309 HIS S 133 GLN ** T 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 15 GLN T 50 ASN T 309 HIS U 376 ASN U 435 GLN ** V 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 6 HIS ** W 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 15 GLN ** W 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 31 GLN Z 14 ASN Z 15 GLN Z 50 ASN Z 249 ASN ** Z 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 309 HIS Z 331 GLN Z 394 GLN 1 31 GLN ** 2 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 14 ASN 2 15 GLN ** 2 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 309 HIS 2 394 GLN 3 376 ASN 5 8 GLN 5 15 GLN 5 50 ASN 5 309 HIS 6 376 ASN 7 31 GLN ** 8 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 15 GLN 8 50 ASN 8 139 HIS 8 309 HIS 9 384 ASN ** b 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 15 GLN b 249 ASN b 309 HIS ** e 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 15 GLN e 139 HIS e 309 HIS f 384 ASN Total number of N/Q/H flips: 67 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7368 moved from start: 0.3677 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 114072 Z= 0.213 Angle : 0.640 8.961 154602 Z= 0.339 Chirality : 0.043 0.228 16702 Planarity : 0.008 0.081 20076 Dihedral : 14.258 179.707 15722 Min Nonbonded Distance : 1.974 Molprobity Statistics. All-atom Clashscore : 9.56 Ramachandran Plot: Outliers : 0.10 % Allowed : 3.97 % Favored : 95.93 % Rotamer: Outliers : 1.74 % Allowed : 8.91 % Favored : 89.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.76 (0.07), residues: 13720 helix: 0.96 (0.06), residues: 6832 sheet: 0.95 (0.12), residues: 1918 loop : -0.18 (0.10), residues: 4970 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRP B 346 HIS 0.010 0.001 HIS R 348 PHE 0.023 0.002 PHE Y 49 TYR 0.027 0.001 TYR D 52 ARG 0.010 0.001 ARG T 390 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27440 Ramachandran restraints generated. 13720 Oldfield, 0 Emsley, 13720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27440 Ramachandran restraints generated. 13720 Oldfield, 0 Emsley, 13720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2632 residues out of total 11886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 207 poor density : 2425 time to evaluate : 9.209 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 352 LYS cc_start: 0.5078 (mmtt) cc_final: 0.4317 (mmtt) REVERT: A 417 GLU cc_start: 0.8104 (tp30) cc_final: 0.7222 (tp30) REVERT: C 50 ASN cc_start: 0.7929 (t0) cc_final: 0.7637 (t0) REVERT: C 352 LYS cc_start: 0.4589 (mmtt) cc_final: 0.3733 (mmtt) REVERT: D 163 ASP cc_start: 0.7906 (t0) cc_final: 0.7638 (t0) REVERT: D 259 MET cc_start: 0.7691 (mmm) cc_final: 0.7202 (mmp) REVERT: F 98 ASP cc_start: 0.7529 (p0) cc_final: 0.6566 (p0) REVERT: F 239 THR cc_start: 0.7711 (p) cc_final: 0.7417 (p) REVERT: F 326 LYS cc_start: 0.6029 (mmtt) cc_final: 0.5644 (mmtp) REVERT: F 352 LYS cc_start: 0.5754 (mmtt) cc_final: 0.5139 (mmtt) REVERT: G 165 ILE cc_start: 0.9005 (mm) cc_final: 0.8757 (tt) REVERT: G 323 MET cc_start: 0.7187 (OUTLIER) cc_final: 0.6909 (ptp) REVERT: H 365 PHE cc_start: 0.7718 (t80) cc_final: 0.7383 (t80) REVERT: I 31 GLN cc_start: 0.8153 (OUTLIER) cc_final: 0.7362 (pt0) REVERT: I 155 GLU cc_start: 0.7930 (tp30) cc_final: 0.7703 (mm-30) REVERT: I 217 LEU cc_start: 0.8434 (mt) cc_final: 0.8174 (mt) REVERT: I 352 LYS cc_start: 0.5490 (mmtt) cc_final: 0.5139 (mmtt) REVERT: K 392 ARG cc_start: 0.7032 (ttp-170) cc_final: 0.6576 (ttm170) REVERT: L 69 ASP cc_start: 0.7671 (t0) cc_final: 0.7401 (t0) REVERT: L 155 GLU cc_start: 0.7808 (tp30) cc_final: 0.7488 (mm-30) REVERT: L 338 LYS cc_start: 0.7858 (tptt) cc_final: 0.7598 (ttpt) REVERT: L 352 LYS cc_start: 0.5238 (mmtt) cc_final: 0.4668 (mptt) REVERT: L 417 GLU cc_start: 0.8559 (tp30) cc_final: 0.7699 (tp30) REVERT: M 165 ILE cc_start: 0.9005 (mm) cc_final: 0.8708 (tt) REVERT: M 295 MET cc_start: 0.8632 (mtm) cc_final: 0.8426 (mtm) REVERT: N 392 ARG cc_start: 0.7311 (ttp80) cc_final: 0.6968 (ttm170) REVERT: O 352 LYS cc_start: 0.4574 (mmtp) cc_final: 0.4031 (mmtt) REVERT: O 417 GLU cc_start: 0.8365 (tp30) cc_final: 0.7976 (mm-30) REVERT: S 431 ASP cc_start: 0.9215 (OUTLIER) cc_final: 0.8958 (m-30) REVERT: T 255 LEU cc_start: 0.8780 (OUTLIER) cc_final: 0.8350 (mt) REVERT: V 155 GLU cc_start: 0.7872 (tp30) cc_final: 0.7666 (mm-30) REVERT: V 352 LYS cc_start: 0.4737 (mmtt) cc_final: 0.4166 (mmtt) REVERT: V 417 GLU cc_start: 0.8305 (tp30) cc_final: 0.7338 (tp30) REVERT: W 37 HIS cc_start: 0.7697 (m90) cc_final: 0.7418 (m-70) REVERT: W 119 LEU cc_start: 0.8455 (mt) cc_final: 0.7455 (tp) REVERT: W 165 ILE cc_start: 0.9077 (mm) cc_final: 0.8859 (tt) REVERT: W 213 CYS cc_start: 0.7662 (m) cc_final: 0.7405 (m) REVERT: X 431 TYR cc_start: 0.6241 (t80) cc_final: 0.5945 (t80) REVERT: Y 77 GLU cc_start: 0.7815 (tp30) cc_final: 0.7542 (tp30) REVERT: Y 326 LYS cc_start: 0.6211 (mmtt) cc_final: 0.5842 (mmtm) REVERT: Y 352 LYS cc_start: 0.4565 (mmtt) cc_final: 0.3942 (tptt) REVERT: Y 417 GLU cc_start: 0.8291 (tm-30) cc_final: 0.8016 (tp30) REVERT: Z 325 MET cc_start: 0.8040 (mmp) cc_final: 0.7753 (tpp) REVERT: 1 98 ASP cc_start: 0.7450 (OUTLIER) cc_final: 0.7249 (p0) REVERT: 1 352 LYS cc_start: 0.5030 (mmtt) cc_final: 0.3651 (mmtt) REVERT: 1 390 ARG cc_start: 0.8555 (ttp-110) cc_final: 0.8296 (ttp80) REVERT: 2 62 VAL cc_start: 0.8838 (t) cc_final: 0.8614 (m) REVERT: 4 302 MET cc_start: 0.7900 (mmm) cc_final: 0.7653 (mmt) REVERT: 4 326 LYS cc_start: 0.6348 (mmtt) cc_final: 0.6107 (mmtt) REVERT: 4 352 LYS cc_start: 0.4126 (mmtt) cc_final: 0.3307 (mmtt) REVERT: 6 429 MET cc_start: 0.4944 (ppp) cc_final: 0.4635 (ppp) REVERT: 7 339 ARG cc_start: 0.7728 (mmp-170) cc_final: 0.7445 (mmp-170) REVERT: 7 352 LYS cc_start: 0.4931 (mmtt) cc_final: 0.4079 (mmtp) REVERT: 7 417 GLU cc_start: 0.7851 (tm-30) cc_final: 0.7606 (tp30) REVERT: a 352 LYS cc_start: 0.4892 (mmtt) cc_final: 0.3971 (mmtp) REVERT: b 137 LEU cc_start: 0.8356 (tt) cc_final: 0.8101 (tp) REVERT: b 413 MET cc_start: 0.8701 (tpp) cc_final: 0.8424 (ttm) REVERT: d 149 PHE cc_start: 0.8617 (t80) cc_final: 0.8412 (t80) REVERT: d 352 LYS cc_start: 0.3367 (mmtm) cc_final: 0.2752 (mmtt) REVERT: e 37 HIS cc_start: 0.7562 (m90) cc_final: 0.7327 (m90) outliers start: 207 outliers final: 95 residues processed: 2540 average time/residue: 0.9924 time to fit residues: 4271.3327 Evaluate side-chains 1802 residues out of total 11886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 100 poor density : 1702 time to evaluate : 10.454 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 ASN Chi-restraints excluded: chain B residue 241 CYS Chi-restraints excluded: chain B residue 305 CYS Chi-restraints excluded: chain C residue 128 GLN Chi-restraints excluded: chain C residue 197 HIS Chi-restraints excluded: chain C residue 249 ASN Chi-restraints excluded: chain C residue 327 ASP Chi-restraints excluded: chain D residue 50 ASN Chi-restraints excluded: chain D residue 130 ASP Chi-restraints excluded: chain D residue 241 CYS Chi-restraints excluded: chain D residue 251 ASP Chi-restraints excluded: chain D residue 252 LEU Chi-restraints excluded: chain D residue 398 MET Chi-restraints excluded: chain F residue 50 ASN Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 131 CYS Chi-restraints excluded: chain G residue 204 ILE Chi-restraints excluded: chain G residue 241 CYS Chi-restraints excluded: chain G residue 323 MET Chi-restraints excluded: chain G residue 391 ILE Chi-restraints excluded: chain H residue 463 LEU Chi-restraints excluded: chain I residue 31 GLN Chi-restraints excluded: chain I residue 50 ASN Chi-restraints excluded: chain J residue 109 THR Chi-restraints excluded: chain J residue 131 CYS Chi-restraints excluded: chain J residue 177 VAL Chi-restraints excluded: chain J residue 314 THR Chi-restraints excluded: chain L residue 50 ASN Chi-restraints excluded: chain L residue 372 GLN Chi-restraints excluded: chain M residue 1 MET Chi-restraints excluded: chain M residue 109 THR Chi-restraints excluded: chain M residue 131 CYS Chi-restraints excluded: chain M residue 241 CYS Chi-restraints excluded: chain M residue 333 LEU Chi-restraints excluded: chain M residue 405 LEU Chi-restraints excluded: chain Q residue 101 ASN Chi-restraints excluded: chain Q residue 131 CYS Chi-restraints excluded: chain Q residue 157 ILE Chi-restraints excluded: chain Q residue 241 CYS Chi-restraints excluded: chain Q residue 332 MET Chi-restraints excluded: chain R residue 398 MET Chi-restraints excluded: chain S residue 112 LYS Chi-restraints excluded: chain S residue 124 LYS Chi-restraints excluded: chain S residue 130 THR Chi-restraints excluded: chain S residue 431 ASP Chi-restraints excluded: chain T residue 131 CYS Chi-restraints excluded: chain T residue 241 CYS Chi-restraints excluded: chain T residue 255 LEU Chi-restraints excluded: chain V residue 50 ASN Chi-restraints excluded: chain V residue 130 THR Chi-restraints excluded: chain W residue 109 THR Chi-restraints excluded: chain W residue 131 CYS Chi-restraints excluded: chain W residue 189 LEU Chi-restraints excluded: chain W residue 241 CYS Chi-restraints excluded: chain Y residue 130 THR Chi-restraints excluded: chain Y residue 194 THR Chi-restraints excluded: chain Y residue 371 VAL Chi-restraints excluded: chain Z residue 131 CYS Chi-restraints excluded: chain Z residue 241 CYS Chi-restraints excluded: chain 1 residue 50 ASN Chi-restraints excluded: chain 1 residue 98 ASP Chi-restraints excluded: chain 1 residue 178 SER Chi-restraints excluded: chain 1 residue 371 VAL Chi-restraints excluded: chain 2 residue 177 VAL Chi-restraints excluded: chain 2 residue 241 CYS Chi-restraints excluded: chain 4 residue 50 ASN Chi-restraints excluded: chain 5 residue 131 CYS Chi-restraints excluded: chain 5 residue 241 CYS Chi-restraints excluded: chain 5 residue 305 CYS Chi-restraints excluded: chain 6 residue 368 PHE Chi-restraints excluded: chain 6 residue 463 LEU Chi-restraints excluded: chain 7 residue 50 ASN Chi-restraints excluded: chain 7 residue 363 VAL Chi-restraints excluded: chain 7 residue 378 LEU Chi-restraints excluded: chain 7 residue 431 ASP Chi-restraints excluded: chain 8 residue 1 MET Chi-restraints excluded: chain 8 residue 109 THR Chi-restraints excluded: chain 8 residue 241 CYS Chi-restraints excluded: chain 8 residue 255 LEU Chi-restraints excluded: chain 8 residue 305 CYS Chi-restraints excluded: chain 9 residue 438 MET Chi-restraints excluded: chain 9 residue 439 HIS Chi-restraints excluded: chain 9 residue 463 LEU Chi-restraints excluded: chain a residue 50 ASN Chi-restraints excluded: chain a residue 124 LYS Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 25 SER Chi-restraints excluded: chain b residue 131 CYS Chi-restraints excluded: chain b residue 241 CYS Chi-restraints excluded: chain b residue 249 ASN Chi-restraints excluded: chain c residue 459 GLU Chi-restraints excluded: chain c residue 463 LEU Chi-restraints excluded: chain d residue 50 ASN Chi-restraints excluded: chain d residue 130 THR Chi-restraints excluded: chain d residue 363 VAL Chi-restraints excluded: chain e residue 109 THR Chi-restraints excluded: chain e residue 177 VAL Chi-restraints excluded: chain e residue 241 CYS Chi-restraints excluded: chain e residue 314 THR Chi-restraints excluded: chain f residue 463 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1372 random chunks: chunk 692 optimal weight: 0.9980 chunk 386 optimal weight: 7.9990 chunk 1036 optimal weight: 9.9990 chunk 848 optimal weight: 0.9990 chunk 343 optimal weight: 10.0000 chunk 1248 optimal weight: 6.9990 chunk 1348 optimal weight: 4.9990 chunk 1111 optimal weight: 8.9990 chunk 1237 optimal weight: 0.9990 chunk 425 optimal weight: 20.0000 chunk 1001 optimal weight: 0.0000 overall best weight: 1.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 331 GLN ** B 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 394 GLN P 391 GLN ** C 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 384 ASN F 342 GLN G 50 ASN G 136 GLN G 331 GLN H 348 HIS H 384 ASN H 391 GLN J 50 ASN K 435 GLN K 439 HIS L 11 GLN M 50 ASN M 206 ASN ** M 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 394 GLN N 384 ASN O 11 GLN O 85 GLN O 266 HIS Q 249 ASN R 376 ASN R 439 HIS ** R 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 18 ASN ** T 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 50 ASN T 206 ASN U 384 ASN U 435 GLN ** U 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 139 HIS W 309 HIS ** W 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 384 ASN Z 50 ASN Z 249 ASN ** Z 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 376 ASN 0 384 ASN ** 0 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 14 ASN ** 2 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 300 ASN 2 331 GLN 3 376 ASN ** 3 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 31 GLN 5 8 GLN 5 331 GLN ** 5 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 136 GLN 8 139 HIS ** 8 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 376 ASN ** 9 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 31 GLN b 50 ASN b 139 HIS b 331 GLN c 376 ASN ** c 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 266 HIS f 348 HIS f 376 ASN f 384 ASN Total number of N/Q/H flips: 56 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7432 moved from start: 0.4516 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 114072 Z= 0.219 Angle : 0.598 11.375 154602 Z= 0.306 Chirality : 0.041 0.213 16702 Planarity : 0.006 0.080 20076 Dihedral : 13.492 175.851 15722 Min Nonbonded Distance : 1.826 Molprobity Statistics. All-atom Clashscore : 10.50 Ramachandran Plot: Outliers : 0.10 % Allowed : 3.62 % Favored : 96.28 % Rotamer: Outliers : 2.05 % Allowed : 11.91 % Favored : 86.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.03 (0.07), residues: 13720 helix: 1.25 (0.06), residues: 6972 sheet: 0.77 (0.12), residues: 1876 loop : -0.05 (0.10), residues: 4872 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP J 346 HIS 0.013 0.001 HIS P 348 PHE 0.019 0.001 PHE M 83 TYR 0.021 0.001 TYR 7 262 ARG 0.012 0.001 ARG W 123 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27440 Ramachandran restraints generated. 13720 Oldfield, 0 Emsley, 13720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27440 Ramachandran restraints generated. 13720 Oldfield, 0 Emsley, 13720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2095 residues out of total 11886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 244 poor density : 1851 time to evaluate : 9.209 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 337 THR cc_start: 0.9409 (m) cc_final: 0.9179 (p) REVERT: A 338 LYS cc_start: 0.8028 (tptt) cc_final: 0.7415 (tptp) REVERT: A 352 LYS cc_start: 0.5253 (mmtt) cc_final: 0.4355 (mmtp) REVERT: B 314 THR cc_start: 0.8285 (t) cc_final: 0.7864 (m) REVERT: C 50 ASN cc_start: 0.7625 (t0) cc_final: 0.7409 (t0) REVERT: C 352 LYS cc_start: 0.4981 (mmtt) cc_final: 0.4741 (mmtm) REVERT: C 430 LYS cc_start: 0.8845 (ttpp) cc_final: 0.8601 (tmmt) REVERT: D 47 GLU cc_start: 0.7314 (OUTLIER) cc_final: 0.7050 (tt0) REVERT: D 163 ASP cc_start: 0.8056 (t0) cc_final: 0.7798 (t0) REVERT: D 332 MET cc_start: 0.7869 (tpp) cc_final: 0.7543 (mmt) REVERT: E 462 MET cc_start: 0.3924 (mtm) cc_final: 0.3668 (ttm) REVERT: F 24 TYR cc_start: 0.7431 (m-80) cc_final: 0.7127 (m-80) REVERT: F 93 ILE cc_start: 0.8781 (mp) cc_final: 0.8553 (mt) REVERT: F 302 MET cc_start: 0.7542 (mmm) cc_final: 0.7029 (mmp) REVERT: F 326 LYS cc_start: 0.5774 (mmtt) cc_final: 0.5187 (mmtm) REVERT: F 352 LYS cc_start: 0.5858 (mmtt) cc_final: 0.5374 (mmtm) REVERT: F 425 MET cc_start: 0.8068 (tpp) cc_final: 0.7694 (mmt) REVERT: G 302 MET cc_start: 0.7456 (mtp) cc_final: 0.7133 (mtt) REVERT: G 323 MET cc_start: 0.7553 (ptp) cc_final: 0.7346 (ptp) REVERT: I 346 TRP cc_start: 0.4738 (m100) cc_final: 0.4453 (m100) REVERT: I 352 LYS cc_start: 0.5620 (mmtt) cc_final: 0.5343 (mmtt) REVERT: I 420 GLU cc_start: 0.7277 (mt-10) cc_final: 0.7071 (mt-10) REVERT: J 259 MET cc_start: 0.7235 (mmm) cc_final: 0.6868 (mtp) REVERT: L 155 GLU cc_start: 0.7760 (tp30) cc_final: 0.7536 (mm-30) REVERT: L 352 LYS cc_start: 0.5190 (mmtt) cc_final: 0.4716 (mmtt) REVERT: M 259 MET cc_start: 0.7260 (mmm) cc_final: 0.7000 (mmm) REVERT: M 295 MET cc_start: 0.8666 (mtm) cc_final: 0.8462 (mtm) REVERT: O 259 LEU cc_start: 0.8556 (OUTLIER) cc_final: 0.8324 (mt) REVERT: O 352 LYS cc_start: 0.4765 (mmtp) cc_final: 0.3795 (mmtt) REVERT: Q 37 HIS cc_start: 0.7717 (m90) cc_final: 0.7304 (m-70) REVERT: S 352 LYS cc_start: 0.5857 (mptt) cc_final: 0.4907 (mptt) REVERT: T 255 LEU cc_start: 0.8931 (OUTLIER) cc_final: 0.8580 (mt) REVERT: V 115 ILE cc_start: 0.8888 (tp) cc_final: 0.8632 (tp) REVERT: W 37 HIS cc_start: 0.7642 (m90) cc_final: 0.7381 (m-70) REVERT: W 165 ILE cc_start: 0.9041 (mm) cc_final: 0.8768 (tt) REVERT: W 322 ARG cc_start: 0.7273 (mmm160) cc_final: 0.7067 (mmm-85) REVERT: Y 77 GLU cc_start: 0.7648 (tp30) cc_final: 0.7435 (tp30) REVERT: Y 326 LYS cc_start: 0.5458 (mmtt) cc_final: 0.4161 (ptpp) REVERT: Y 352 LYS cc_start: 0.4403 (mmtt) cc_final: 0.3900 (tptt) REVERT: Y 413 MET cc_start: 0.8419 (tpp) cc_final: 0.8151 (tpp) REVERT: Z 259 MET cc_start: 0.8117 (mmm) cc_final: 0.7746 (mmm) REVERT: 1 326 LYS cc_start: 0.5755 (mmtt) cc_final: 0.5281 (mmtm) REVERT: 1 352 LYS cc_start: 0.5135 (mmtt) cc_final: 0.3609 (mmtt) REVERT: 1 420 GLU cc_start: 0.7467 (mt-10) cc_final: 0.7224 (mt-10) REVERT: 3 452 LEU cc_start: 0.6164 (OUTLIER) cc_final: 0.5834 (mm) REVERT: 4 1 MET cc_start: 0.7181 (tpt) cc_final: 0.6691 (tpt) REVERT: 4 326 LYS cc_start: 0.5666 (mmtt) cc_final: 0.5230 (mptt) REVERT: 4 352 LYS cc_start: 0.4992 (mmtt) cc_final: 0.4175 (mmtt) REVERT: 6 429 MET cc_start: 0.4990 (ppp) cc_final: 0.4783 (ppp) REVERT: 7 326 LYS cc_start: 0.6372 (mmtt) cc_final: 0.6044 (mmtt) REVERT: 7 352 LYS cc_start: 0.4968 (mmtt) cc_final: 0.3829 (mmtt) REVERT: 8 62 VAL cc_start: 0.8823 (t) cc_final: 0.8618 (m) REVERT: 8 416 MET cc_start: 0.8676 (ttt) cc_final: 0.8370 (tmm) REVERT: a 352 LYS cc_start: 0.4877 (mmtt) cc_final: 0.4055 (mmtp) REVERT: b 114 LEU cc_start: 0.8592 (tp) cc_final: 0.8355 (tp) REVERT: b 413 MET cc_start: 0.8839 (tpp) cc_final: 0.8581 (tpp) REVERT: c 445 ARG cc_start: 0.6865 (tmm160) cc_final: 0.6577 (tmm160) REVERT: d 352 LYS cc_start: 0.3990 (mmtm) cc_final: 0.3373 (mmtt) REVERT: d 425 MET cc_start: 0.8121 (tpp) cc_final: 0.7806 (mmt) REVERT: e 259 MET cc_start: 0.7385 (mmm) cc_final: 0.7128 (mmm) outliers start: 244 outliers final: 144 residues processed: 2002 average time/residue: 0.9785 time to fit residues: 3365.9795 Evaluate side-chains 1694 residues out of total 11886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 148 poor density : 1546 time to evaluate : 8.260 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 CYS Chi-restraints excluded: chain A residue 15 GLN Chi-restraints excluded: chain A residue 50 ASN Chi-restraints excluded: chain A residue 213 CYS Chi-restraints excluded: chain A residue 282 TYR Chi-restraints excluded: chain A residue 384 ILE Chi-restraints excluded: chain B residue 12 CYS Chi-restraints excluded: chain B residue 154 ILE Chi-restraints excluded: chain B residue 177 VAL Chi-restraints excluded: chain B residue 241 CYS Chi-restraints excluded: chain C residue 20 CYS Chi-restraints excluded: chain C residue 116 ASP Chi-restraints excluded: chain C residue 238 ILE Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 47 GLU Chi-restraints excluded: chain D residue 50 ASN Chi-restraints excluded: chain D residue 130 ASP Chi-restraints excluded: chain D residue 177 VAL Chi-restraints excluded: chain D residue 251 ASP Chi-restraints excluded: chain D residue 252 LEU Chi-restraints excluded: chain D residue 314 THR Chi-restraints excluded: chain D residue 398 MET Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain E residue 390 LYS Chi-restraints excluded: chain F residue 50 ASN Chi-restraints excluded: chain F residue 150 THR Chi-restraints excluded: chain F residue 269 LEU Chi-restraints excluded: chain F residue 332 ILE Chi-restraints excluded: chain F residue 391 LEU Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 131 CYS Chi-restraints excluded: chain G residue 241 CYS Chi-restraints excluded: chain H residue 438 MET Chi-restraints excluded: chain H residue 459 GLU Chi-restraints excluded: chain H residue 463 LEU Chi-restraints excluded: chain I residue 50 ASN Chi-restraints excluded: chain I residue 178 SER Chi-restraints excluded: chain I residue 238 ILE Chi-restraints excluded: chain I residue 435 VAL Chi-restraints excluded: chain J residue 19 LYS Chi-restraints excluded: chain J residue 44 LEU Chi-restraints excluded: chain J residue 131 CYS Chi-restraints excluded: chain J residue 177 VAL Chi-restraints excluded: chain J residue 249 ASN Chi-restraints excluded: chain J residue 314 THR Chi-restraints excluded: chain K residue 463 LEU Chi-restraints excluded: chain L residue 50 ASN Chi-restraints excluded: chain L residue 84 ARG Chi-restraints excluded: chain L residue 150 THR Chi-restraints excluded: chain L residue 269 LEU Chi-restraints excluded: chain L residue 372 GLN Chi-restraints excluded: chain M residue 130 ASP Chi-restraints excluded: chain M residue 131 CYS Chi-restraints excluded: chain M residue 241 CYS Chi-restraints excluded: chain N residue 390 LYS Chi-restraints excluded: chain N residue 460 THR Chi-restraints excluded: chain N residue 461 GLU Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 84 ARG Chi-restraints excluded: chain O residue 178 SER Chi-restraints excluded: chain O residue 259 LEU Chi-restraints excluded: chain O residue 316 CYS Chi-restraints excluded: chain O residue 371 VAL Chi-restraints excluded: chain Q residue 101 ASN Chi-restraints excluded: chain Q residue 119 LEU Chi-restraints excluded: chain Q residue 129 CYS Chi-restraints excluded: chain Q residue 131 CYS Chi-restraints excluded: chain Q residue 241 CYS Chi-restraints excluded: chain Q residue 255 LEU Chi-restraints excluded: chain Q residue 332 MET Chi-restraints excluded: chain R residue 463 LEU Chi-restraints excluded: chain S residue 150 THR Chi-restraints excluded: chain S residue 178 SER Chi-restraints excluded: chain S residue 275 VAL Chi-restraints excluded: chain T residue 131 CYS Chi-restraints excluded: chain T residue 217 LEU Chi-restraints excluded: chain T residue 241 CYS Chi-restraints excluded: chain T residue 255 LEU Chi-restraints excluded: chain T residue 290 GLU Chi-restraints excluded: chain T residue 302 MET Chi-restraints excluded: chain T residue 314 THR Chi-restraints excluded: chain U residue 368 PHE Chi-restraints excluded: chain V residue 50 ASN Chi-restraints excluded: chain W residue 120 ASP Chi-restraints excluded: chain W residue 131 CYS Chi-restraints excluded: chain W residue 241 CYS Chi-restraints excluded: chain W residue 314 THR Chi-restraints excluded: chain X residue 398 MET Chi-restraints excluded: chain Y residue 15 GLN Chi-restraints excluded: chain Y residue 194 THR Chi-restraints excluded: chain Y residue 271 THR Chi-restraints excluded: chain Y residue 371 VAL Chi-restraints excluded: chain Z residue 12 CYS Chi-restraints excluded: chain Z residue 74 THR Chi-restraints excluded: chain Z residue 129 CYS Chi-restraints excluded: chain Z residue 131 CYS Chi-restraints excluded: chain Z residue 145 THR Chi-restraints excluded: chain Z residue 241 CYS Chi-restraints excluded: chain Z residue 249 ASN Chi-restraints excluded: chain 0 residue 448 GLN Chi-restraints excluded: chain 1 residue 50 ASN Chi-restraints excluded: chain 1 residue 371 VAL Chi-restraints excluded: chain 2 residue 44 LEU Chi-restraints excluded: chain 2 residue 131 CYS Chi-restraints excluded: chain 2 residue 241 CYS Chi-restraints excluded: chain 2 residue 314 THR Chi-restraints excluded: chain 2 residue 405 LEU Chi-restraints excluded: chain 3 residue 452 LEU Chi-restraints excluded: chain 3 residue 463 LEU Chi-restraints excluded: chain 4 residue 50 ASN Chi-restraints excluded: chain 4 residue 130 THR Chi-restraints excluded: chain 4 residue 178 SER Chi-restraints excluded: chain 4 residue 269 LEU Chi-restraints excluded: chain 5 residue 12 CYS Chi-restraints excluded: chain 5 residue 131 CYS Chi-restraints excluded: chain 5 residue 157 ILE Chi-restraints excluded: chain 5 residue 241 CYS Chi-restraints excluded: chain 5 residue 257 VAL Chi-restraints excluded: chain 5 residue 350 ASN Chi-restraints excluded: chain 6 residue 368 PHE Chi-restraints excluded: chain 6 residue 448 GLN Chi-restraints excluded: chain 6 residue 463 LEU Chi-restraints excluded: chain 7 residue 50 ASN Chi-restraints excluded: chain 7 residue 130 THR Chi-restraints excluded: chain 7 residue 257 THR Chi-restraints excluded: chain 7 residue 363 VAL Chi-restraints excluded: chain 7 residue 378 LEU Chi-restraints excluded: chain 8 residue 44 LEU Chi-restraints excluded: chain 8 residue 241 CYS Chi-restraints excluded: chain 8 residue 413 MET Chi-restraints excluded: chain 9 residue 463 LEU Chi-restraints excluded: chain a residue 50 ASN Chi-restraints excluded: chain a residue 238 ILE Chi-restraints excluded: chain a residue 276 ILE Chi-restraints excluded: chain a residue 368 LEU Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 130 ASP Chi-restraints excluded: chain b residue 131 CYS Chi-restraints excluded: chain b residue 145 THR Chi-restraints excluded: chain c residue 438 MET Chi-restraints excluded: chain c residue 459 GLU Chi-restraints excluded: chain d residue 26 LEU Chi-restraints excluded: chain d residue 50 ASN Chi-restraints excluded: chain d residue 363 VAL Chi-restraints excluded: chain e residue 177 VAL Chi-restraints excluded: chain e residue 241 CYS Chi-restraints excluded: chain e residue 314 THR Chi-restraints excluded: chain f residue 463 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1372 random chunks: chunk 1233 optimal weight: 9.9990 chunk 938 optimal weight: 8.9990 chunk 647 optimal weight: 1.9990 chunk 138 optimal weight: 0.0470 chunk 595 optimal weight: 4.9990 chunk 838 optimal weight: 7.9990 chunk 1252 optimal weight: 8.9990 chunk 1326 optimal weight: 6.9990 chunk 654 optimal weight: 8.9990 chunk 1187 optimal weight: 1.9990 chunk 357 optimal weight: 0.6980 overall best weight: 1.9484 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 50 ASN B 206 ASN ** B 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 128 GLN D 206 ASN ** E 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 331 GLN I 88 HIS I 266 HIS ** J 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 331 GLN K 435 GLN K 439 HIS M 136 GLN ** M 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 376 ASN N 384 ASN Q 206 ASN ** Q 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 376 ASN R 439 HIS ** R 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 206 ASN T 50 ASN U 384 ASN ** U 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 384 ASN X 454 ASN Y 206 ASN Z 14 ASN ** Z 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 384 ASN ** 0 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 50 ASN ** 2 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 331 GLN 3 348 HIS 3 454 ASN 5 206 ASN 5 331 GLN ** 6 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 384 ASN 6 391 GLN 6 454 ASN 7 266 HIS 9 435 GLN ** 9 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 133 GLN ** c 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 50 ASN ** e 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 376 ASN Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7468 moved from start: 0.4959 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.086 114072 Z= 0.225 Angle : 0.585 14.643 154602 Z= 0.294 Chirality : 0.041 0.195 16702 Planarity : 0.005 0.072 20076 Dihedral : 13.169 179.486 15722 Min Nonbonded Distance : 1.845 Molprobity Statistics. All-atom Clashscore : 10.73 Ramachandran Plot: Outliers : 0.10 % Allowed : 3.37 % Favored : 96.53 % Rotamer: Outliers : 2.39 % Allowed : 13.02 % Favored : 84.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.16 (0.07), residues: 13720 helix: 1.39 (0.06), residues: 6986 sheet: 0.72 (0.12), residues: 1876 loop : 0.00 (0.10), residues: 4858 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.001 TRP J 346 HIS 0.012 0.001 HIS 0 439 PHE 0.025 0.001 PHE C 169 TYR 0.016 0.001 TYR S 185 ARG 0.010 0.000 ARG X 440 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27440 Ramachandran restraints generated. 13720 Oldfield, 0 Emsley, 13720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27440 Ramachandran restraints generated. 13720 Oldfield, 0 Emsley, 13720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2009 residues out of total 11886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 284 poor density : 1725 time to evaluate : 9.402 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 352 LYS cc_start: 0.5193 (mmtt) cc_final: 0.4802 (mmtt) REVERT: C 50 ASN cc_start: 0.7657 (t0) cc_final: 0.7449 (t0) REVERT: C 430 LYS cc_start: 0.8894 (ttpp) cc_final: 0.8642 (tmmt) REVERT: D 47 GLU cc_start: 0.7607 (OUTLIER) cc_final: 0.7386 (tt0) REVERT: E 384 ASN cc_start: 0.7851 (OUTLIER) cc_final: 0.7601 (p0) REVERT: F 24 TYR cc_start: 0.7564 (m-80) cc_final: 0.7287 (m-80) REVERT: F 302 MET cc_start: 0.7404 (mmm) cc_final: 0.6928 (mmt) REVERT: F 326 LYS cc_start: 0.5833 (mmtt) cc_final: 0.5299 (mmtt) REVERT: F 352 LYS cc_start: 0.5910 (mmtt) cc_final: 0.4676 (mmtm) REVERT: F 425 MET cc_start: 0.8087 (tpp) cc_final: 0.7676 (mmt) REVERT: F 437 VAL cc_start: 0.8892 (OUTLIER) cc_final: 0.8659 (t) REVERT: G 302 MET cc_start: 0.7541 (mtp) cc_final: 0.7054 (mtt) REVERT: I 352 LYS cc_start: 0.5546 (mmtt) cc_final: 0.5200 (mmtt) REVERT: J 259 MET cc_start: 0.7253 (mmm) cc_final: 0.6640 (mtp) REVERT: J 327 GLU cc_start: 0.7125 (mt-10) cc_final: 0.6831 (mt-10) REVERT: L 24 TYR cc_start: 0.7687 (m-80) cc_final: 0.7170 (m-80) REVERT: L 401 LYS cc_start: 0.6046 (ptmt) cc_final: 0.5654 (ptmt) REVERT: O 352 LYS cc_start: 0.4754 (mmtp) cc_final: 0.4261 (mmtm) REVERT: Q 37 HIS cc_start: 0.7663 (m90) cc_final: 0.7335 (m-70) REVERT: R 429 MET cc_start: 0.4788 (ppp) cc_final: 0.4501 (ppp) REVERT: S 326 LYS cc_start: 0.4926 (mmtp) cc_final: 0.4175 (mmtt) REVERT: S 352 LYS cc_start: 0.5894 (mptt) cc_final: 0.5063 (mmtp) REVERT: T 255 LEU cc_start: 0.8970 (OUTLIER) cc_final: 0.8507 (mt) REVERT: U 431 TYR cc_start: 0.5905 (t80) cc_final: 0.5676 (t80) REVERT: V 115 ILE cc_start: 0.8805 (tp) cc_final: 0.8548 (tp) REVERT: V 352 LYS cc_start: 0.5421 (mmtt) cc_final: 0.5114 (mmtm) REVERT: V 417 GLU cc_start: 0.8267 (tp30) cc_final: 0.8021 (mm-30) REVERT: W 413 MET cc_start: 0.8841 (tpp) cc_final: 0.8400 (tpp) REVERT: Y 98 ASP cc_start: 0.7869 (p0) cc_final: 0.7527 (p0) REVERT: Y 326 LYS cc_start: 0.4834 (mmtt) cc_final: 0.3581 (ptpp) REVERT: Y 352 LYS cc_start: 0.4344 (mmtt) cc_final: 0.3679 (tptt) REVERT: 0 392 ARG cc_start: 0.7487 (ttm170) cc_final: 0.6993 (ttm170) REVERT: 0 461 GLU cc_start: 0.7282 (OUTLIER) cc_final: 0.6646 (mt-10) REVERT: 1 172 TYR cc_start: 0.7405 (t80) cc_final: 0.7163 (t80) REVERT: 1 326 LYS cc_start: 0.5864 (mmtt) cc_final: 0.4241 (pttt) REVERT: 1 352 LYS cc_start: 0.5147 (mmtt) cc_final: 0.4136 (mmtp) REVERT: 2 331 GLN cc_start: 0.8191 (OUTLIER) cc_final: 0.7974 (mm-40) REVERT: 4 24 TYR cc_start: 0.7657 (m-80) cc_final: 0.7315 (m-80) REVERT: 4 326 LYS cc_start: 0.6119 (mmtt) cc_final: 0.5222 (mmtm) REVERT: 4 352 LYS cc_start: 0.5075 (mmtt) cc_final: 0.3895 (mmtt) REVERT: 4 420 GLU cc_start: 0.7545 (mt-10) cc_final: 0.7299 (mt-10) REVERT: 6 398 MET cc_start: 0.6921 (OUTLIER) cc_final: 0.6539 (ttm) REVERT: 6 461 GLU cc_start: 0.6917 (OUTLIER) cc_final: 0.6669 (mt-10) REVERT: 7 326 LYS cc_start: 0.5942 (mmtt) cc_final: 0.5195 (mmtt) REVERT: 7 352 LYS cc_start: 0.4900 (mmtt) cc_final: 0.4211 (mmtm) REVERT: 7 417 GLU cc_start: 0.7492 (tp30) cc_final: 0.7290 (tp30) REVERT: 7 437 VAL cc_start: 0.9009 (OUTLIER) cc_final: 0.8747 (t) REVERT: 8 416 MET cc_start: 0.8667 (ttt) cc_final: 0.8229 (tmm) REVERT: a 326 LYS cc_start: 0.5426 (mmtp) cc_final: 0.4939 (mptt) REVERT: a 352 LYS cc_start: 0.5154 (mmtt) cc_final: 0.4532 (mmtt) REVERT: b 114 LEU cc_start: 0.8646 (tp) cc_final: 0.8426 (tp) REVERT: b 413 MET cc_start: 0.8864 (tpp) cc_final: 0.8571 (tpp) REVERT: c 445 ARG cc_start: 0.6854 (tmm160) cc_final: 0.6650 (tmm160) REVERT: d 352 LYS cc_start: 0.4211 (mmtm) cc_final: 0.3810 (mmtp) REVERT: d 425 MET cc_start: 0.8396 (tpp) cc_final: 0.8074 (mmt) outliers start: 284 outliers final: 166 residues processed: 1916 average time/residue: 0.9653 time to fit residues: 3160.9930 Evaluate side-chains 1684 residues out of total 11886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 175 poor density : 1509 time to evaluate : 9.260 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 CYS Chi-restraints excluded: chain A residue 50 ASN Chi-restraints excluded: chain A residue 282 TYR Chi-restraints excluded: chain A residue 316 CYS Chi-restraints excluded: chain A residue 384 ILE Chi-restraints excluded: chain A residue 437 VAL Chi-restraints excluded: chain B residue 12 CYS Chi-restraints excluded: chain B residue 177 VAL Chi-restraints excluded: chain B residue 241 CYS Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain C residue 128 GLN Chi-restraints excluded: chain C residue 238 ILE Chi-restraints excluded: chain C residue 398 MET Chi-restraints excluded: chain C residue 437 VAL Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 47 GLU Chi-restraints excluded: chain D residue 50 ASN Chi-restraints excluded: chain D residue 101 ASN Chi-restraints excluded: chain D residue 130 ASP Chi-restraints excluded: chain D residue 177 VAL Chi-restraints excluded: chain D residue 201 THR Chi-restraints excluded: chain D residue 314 THR Chi-restraints excluded: chain D residue 398 MET Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain E residue 384 ASN Chi-restraints excluded: chain E residue 390 LYS Chi-restraints excluded: chain F residue 4 CYS Chi-restraints excluded: chain F residue 50 ASN Chi-restraints excluded: chain F residue 423 GLU Chi-restraints excluded: chain F residue 437 VAL Chi-restraints excluded: chain G residue 131 CYS Chi-restraints excluded: chain G residue 241 CYS Chi-restraints excluded: chain I residue 50 ASN Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 178 SER Chi-restraints excluded: chain I residue 238 ILE Chi-restraints excluded: chain I residue 435 VAL Chi-restraints excluded: chain I residue 437 VAL Chi-restraints excluded: chain J residue 44 LEU Chi-restraints excluded: chain J residue 131 CYS Chi-restraints excluded: chain J residue 145 THR Chi-restraints excluded: chain J residue 177 VAL Chi-restraints excluded: chain J residue 436 GLN Chi-restraints excluded: chain K residue 398 MET Chi-restraints excluded: chain K residue 438 MET Chi-restraints excluded: chain K residue 463 LEU Chi-restraints excluded: chain L residue 50 ASN Chi-restraints excluded: chain L residue 150 THR Chi-restraints excluded: chain L residue 157 LEU Chi-restraints excluded: chain L residue 269 LEU Chi-restraints excluded: chain L residue 316 CYS Chi-restraints excluded: chain L residue 332 ILE Chi-restraints excluded: chain L residue 372 GLN Chi-restraints excluded: chain L residue 437 VAL Chi-restraints excluded: chain M residue 130 ASP Chi-restraints excluded: chain M residue 131 CYS Chi-restraints excluded: chain M residue 241 CYS Chi-restraints excluded: chain M residue 297 ASP Chi-restraints excluded: chain M residue 405 LEU Chi-restraints excluded: chain N residue 376 ASN Chi-restraints excluded: chain N residue 460 THR Chi-restraints excluded: chain O residue 150 THR Chi-restraints excluded: chain O residue 178 SER Chi-restraints excluded: chain O residue 316 CYS Chi-restraints excluded: chain O residue 371 VAL Chi-restraints excluded: chain Q residue 12 CYS Chi-restraints excluded: chain Q residue 101 ASN Chi-restraints excluded: chain Q residue 129 CYS Chi-restraints excluded: chain Q residue 131 CYS Chi-restraints excluded: chain Q residue 241 CYS Chi-restraints excluded: chain Q residue 332 MET Chi-restraints excluded: chain R residue 459 GLU Chi-restraints excluded: chain R residue 463 LEU Chi-restraints excluded: chain S residue 50 ASN Chi-restraints excluded: chain S residue 150 THR Chi-restraints excluded: chain S residue 178 SER Chi-restraints excluded: chain S residue 275 VAL Chi-restraints excluded: chain T residue 12 CYS Chi-restraints excluded: chain T residue 131 CYS Chi-restraints excluded: chain T residue 217 LEU Chi-restraints excluded: chain T residue 241 CYS Chi-restraints excluded: chain T residue 255 LEU Chi-restraints excluded: chain T residue 290 GLU Chi-restraints excluded: chain T residue 314 THR Chi-restraints excluded: chain U residue 368 PHE Chi-restraints excluded: chain V residue 50 ASN Chi-restraints excluded: chain V residue 130 THR Chi-restraints excluded: chain V residue 150 THR Chi-restraints excluded: chain V residue 316 CYS Chi-restraints excluded: chain V residue 379 SER Chi-restraints excluded: chain V residue 437 VAL Chi-restraints excluded: chain W residue 131 CYS Chi-restraints excluded: chain W residue 220 THR Chi-restraints excluded: chain W residue 241 CYS Chi-restraints excluded: chain W residue 314 THR Chi-restraints excluded: chain W residue 346 TRP Chi-restraints excluded: chain W residue 405 LEU Chi-restraints excluded: chain X residue 398 MET Chi-restraints excluded: chain Y residue 15 GLN Chi-restraints excluded: chain Y residue 150 THR Chi-restraints excluded: chain Y residue 194 THR Chi-restraints excluded: chain Y residue 271 THR Chi-restraints excluded: chain Y residue 371 VAL Chi-restraints excluded: chain Y residue 437 VAL Chi-restraints excluded: chain Z residue 12 CYS Chi-restraints excluded: chain Z residue 74 THR Chi-restraints excluded: chain Z residue 129 CYS Chi-restraints excluded: chain Z residue 131 CYS Chi-restraints excluded: chain Z residue 145 THR Chi-restraints excluded: chain Z residue 241 CYS Chi-restraints excluded: chain Z residue 249 ASN Chi-restraints excluded: chain Z residue 350 ASN Chi-restraints excluded: chain Z residue 381 SER Chi-restraints excluded: chain Z residue 405 LEU Chi-restraints excluded: chain 0 residue 448 GLN Chi-restraints excluded: chain 0 residue 461 GLU Chi-restraints excluded: chain 1 residue 50 ASN Chi-restraints excluded: chain 1 residue 178 SER Chi-restraints excluded: chain 1 residue 371 VAL Chi-restraints excluded: chain 2 residue 131 CYS Chi-restraints excluded: chain 2 residue 177 VAL Chi-restraints excluded: chain 2 residue 241 CYS Chi-restraints excluded: chain 2 residue 314 THR Chi-restraints excluded: chain 2 residue 331 GLN Chi-restraints excluded: chain 2 residue 350 ASN Chi-restraints excluded: chain 2 residue 405 LEU Chi-restraints excluded: chain 3 residue 390 LYS Chi-restraints excluded: chain 3 residue 398 MET Chi-restraints excluded: chain 3 residue 463 LEU Chi-restraints excluded: chain 4 residue 50 ASN Chi-restraints excluded: chain 4 residue 178 SER Chi-restraints excluded: chain 4 residue 269 LEU Chi-restraints excluded: chain 4 residue 392 ASP Chi-restraints excluded: chain 4 residue 437 VAL Chi-restraints excluded: chain 5 residue 12 CYS Chi-restraints excluded: chain 5 residue 177 VAL Chi-restraints excluded: chain 5 residue 217 LEU Chi-restraints excluded: chain 5 residue 241 CYS Chi-restraints excluded: chain 5 residue 257 VAL Chi-restraints excluded: chain 5 residue 350 ASN Chi-restraints excluded: chain 6 residue 368 PHE Chi-restraints excluded: chain 6 residue 398 MET Chi-restraints excluded: chain 6 residue 461 GLU Chi-restraints excluded: chain 6 residue 463 LEU Chi-restraints excluded: chain 7 residue 26 LEU Chi-restraints excluded: chain 7 residue 50 ASN Chi-restraints excluded: chain 7 residue 96 LYS Chi-restraints excluded: chain 7 residue 257 THR Chi-restraints excluded: chain 7 residue 259 LEU Chi-restraints excluded: chain 7 residue 363 VAL Chi-restraints excluded: chain 7 residue 378 LEU Chi-restraints excluded: chain 7 residue 437 VAL Chi-restraints excluded: chain 8 residue 12 CYS Chi-restraints excluded: chain 8 residue 241 CYS Chi-restraints excluded: chain 9 residue 463 LEU Chi-restraints excluded: chain a residue 50 ASN Chi-restraints excluded: chain a residue 238 ILE Chi-restraints excluded: chain a residue 368 LEU Chi-restraints excluded: chain a residue 437 VAL Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 25 SER Chi-restraints excluded: chain b residue 130 ASP Chi-restraints excluded: chain b residue 131 CYS Chi-restraints excluded: chain b residue 145 THR Chi-restraints excluded: chain b residue 241 CYS Chi-restraints excluded: chain c residue 438 MET Chi-restraints excluded: chain c residue 463 LEU Chi-restraints excluded: chain d residue 26 LEU Chi-restraints excluded: chain d residue 50 ASN Chi-restraints excluded: chain d residue 363 VAL Chi-restraints excluded: chain d residue 437 VAL Chi-restraints excluded: chain e residue 177 VAL Chi-restraints excluded: chain e residue 241 CYS Chi-restraints excluded: chain e residue 314 THR Chi-restraints excluded: chain f residue 463 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1372 random chunks: chunk 1104 optimal weight: 0.8980 chunk 752 optimal weight: 0.9980 chunk 19 optimal weight: 2.9990 chunk 987 optimal weight: 0.8980 chunk 547 optimal weight: 9.9990 chunk 1131 optimal weight: 6.9990 chunk 916 optimal weight: 7.9990 chunk 1 optimal weight: 8.9990 chunk 677 optimal weight: 0.0470 chunk 1190 optimal weight: 3.9990 chunk 334 optimal weight: 7.9990 overall best weight: 1.1680 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 331 GLN C 128 GLN C 285 GLN ** E 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 435 GLN F 206 ASN ** G 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 331 GLN ** H 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 391 GLN I 35 GLN ** J 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 439 HIS M 50 ASN M 136 GLN ** M 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 206 ASN ** M 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 384 ASN ** O 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 50 ASN ** Q 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 376 ASN R 454 ASN S 206 ASN ** T 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 206 ASN U 384 ASN ** U 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 384 ASN Z 14 ASN Z 258 ASN 0 384 ASN ** 0 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 101 ASN 2 14 ASN 2 258 ASN 3 435 GLN 5 206 ASN ** 6 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 384 ASN 7 285 GLN ** 8 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 136 GLN ** 9 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 133 GLN b 136 GLN b 206 ASN ** c 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 249 ASN Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7447 moved from start: 0.5259 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 114072 Z= 0.180 Angle : 0.570 15.885 154602 Z= 0.283 Chirality : 0.040 0.143 16702 Planarity : 0.004 0.063 20076 Dihedral : 12.877 179.855 15722 Min Nonbonded Distance : 1.912 Molprobity Statistics. All-atom Clashscore : 10.90 Ramachandran Plot: Outliers : 0.10 % Allowed : 3.27 % Favored : 96.63 % Rotamer: Outliers : 2.20 % Allowed : 13.81 % Favored : 83.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.21 (0.07), residues: 13720 helix: 1.47 (0.06), residues: 7014 sheet: 0.71 (0.12), residues: 1876 loop : -0.03 (0.10), residues: 4830 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP J 346 HIS 0.012 0.001 HIS 0 439 PHE 0.019 0.001 PHE 7 138 TYR 0.019 0.001 TYR d 172 ARG 0.012 0.000 ARG 1 390 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27440 Ramachandran restraints generated. 13720 Oldfield, 0 Emsley, 13720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27440 Ramachandran restraints generated. 13720 Oldfield, 0 Emsley, 13720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1977 residues out of total 11886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 261 poor density : 1716 time to evaluate : 9.236 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 15 GLN cc_start: 0.7038 (OUTLIER) cc_final: 0.6656 (mt0) REVERT: A 302 MET cc_start: 0.8051 (mmm) cc_final: 0.7771 (mmm) REVERT: A 326 LYS cc_start: 0.6268 (mmtt) cc_final: 0.5473 (mmtt) REVERT: A 337 THR cc_start: 0.9484 (m) cc_final: 0.9134 (p) REVERT: A 338 LYS cc_start: 0.8319 (tptt) cc_final: 0.8070 (ttpt) REVERT: A 352 LYS cc_start: 0.5099 (mmtt) cc_final: 0.4327 (mmtt) REVERT: C 167 LEU cc_start: 0.8544 (mm) cc_final: 0.8265 (mt) REVERT: C 352 LYS cc_start: 0.4104 (mmtm) cc_final: 0.3654 (mmtm) REVERT: D 75 MET cc_start: 0.7523 (mmm) cc_final: 0.7298 (tpp) REVERT: F 24 TYR cc_start: 0.7567 (m-80) cc_final: 0.7218 (m-80) REVERT: F 326 LYS cc_start: 0.5917 (mmtt) cc_final: 0.5328 (mptt) REVERT: F 352 LYS cc_start: 0.5655 (mmtt) cc_final: 0.5092 (mmtt) REVERT: F 425 MET cc_start: 0.8210 (tpp) cc_final: 0.7846 (mmt) REVERT: G 302 MET cc_start: 0.7546 (mtp) cc_final: 0.7070 (mtt) REVERT: I 352 LYS cc_start: 0.5699 (mmtt) cc_final: 0.5040 (mmtm) REVERT: L 24 TYR cc_start: 0.7666 (m-80) cc_final: 0.7170 (m-80) REVERT: L 326 LYS cc_start: 0.5515 (mmtp) cc_final: 0.5257 (mmtt) REVERT: L 352 LYS cc_start: 0.4674 (mmtp) cc_final: 0.3890 (mmtm) REVERT: L 401 LYS cc_start: 0.5899 (ptmt) cc_final: 0.5282 (ptmt) REVERT: O 352 LYS cc_start: 0.4720 (mmtp) cc_final: 0.3822 (mmtt) REVERT: Q 37 HIS cc_start: 0.7752 (m90) cc_final: 0.7532 (m-70) REVERT: S 326 LYS cc_start: 0.4586 (mmtp) cc_final: 0.3865 (mmtt) REVERT: S 413 MET cc_start: 0.8274 (tpp) cc_final: 0.8008 (tpp) REVERT: T 255 LEU cc_start: 0.8853 (OUTLIER) cc_final: 0.8392 (mt) REVERT: T 259 MET cc_start: 0.7577 (mmm) cc_final: 0.7314 (mmm) REVERT: U 431 TYR cc_start: 0.5817 (t80) cc_final: 0.5574 (t80) REVERT: V 115 ILE cc_start: 0.8793 (tp) cc_final: 0.8579 (tp) REVERT: V 352 LYS cc_start: 0.5401 (mmtt) cc_final: 0.4942 (mmtp) REVERT: V 417 GLU cc_start: 0.7984 (tp30) cc_final: 0.7756 (mm-30) REVERT: Y 98 ASP cc_start: 0.7986 (p0) cc_final: 0.7772 (p0) REVERT: Y 326 LYS cc_start: 0.4959 (mmtt) cc_final: 0.3839 (ptpt) REVERT: Y 352 LYS cc_start: 0.4453 (mmtt) cc_final: 0.3844 (tptt) REVERT: 0 461 GLU cc_start: 0.7280 (OUTLIER) cc_final: 0.6620 (mt-10) REVERT: 1 172 TYR cc_start: 0.7320 (t80) cc_final: 0.7106 (t80) REVERT: 1 326 LYS cc_start: 0.5686 (mmtt) cc_final: 0.4217 (pttt) REVERT: 1 352 LYS cc_start: 0.5396 (mmtt) cc_final: 0.4172 (mmtt) REVERT: 2 332 MET cc_start: 0.8060 (mmm) cc_final: 0.7718 (mmm) REVERT: 4 24 TYR cc_start: 0.7631 (m-80) cc_final: 0.7252 (m-80) REVERT: 4 326 LYS cc_start: 0.6224 (mmtt) cc_final: 0.5631 (mptt) REVERT: 4 352 LYS cc_start: 0.4954 (mmtt) cc_final: 0.3715 (mmtt) REVERT: 5 302 MET cc_start: 0.8097 (mtt) cc_final: 0.7349 (mtt) REVERT: 6 398 MET cc_start: 0.6894 (OUTLIER) cc_final: 0.6583 (ttm) REVERT: 7 313 MET cc_start: 0.8078 (mpp) cc_final: 0.7369 (mtm) REVERT: 7 326 LYS cc_start: 0.5961 (mmtt) cc_final: 0.5038 (mmtt) REVERT: 7 352 LYS cc_start: 0.4849 (mmtt) cc_final: 0.4200 (mptt) REVERT: 9 432 VAL cc_start: 0.7434 (t) cc_final: 0.7227 (t) REVERT: a 326 LYS cc_start: 0.5294 (mmtp) cc_final: 0.4842 (mptt) REVERT: a 352 LYS cc_start: 0.5007 (mmtt) cc_final: 0.3822 (mmtm) REVERT: b 114 LEU cc_start: 0.8610 (tp) cc_final: 0.8386 (tp) REVERT: b 413 MET cc_start: 0.8793 (tpp) cc_final: 0.8483 (tpp) REVERT: d 4 CYS cc_start: 0.7612 (t) cc_final: 0.7282 (t) REVERT: d 352 LYS cc_start: 0.4095 (mmtm) cc_final: 0.2898 (mmtt) outliers start: 261 outliers final: 172 residues processed: 1888 average time/residue: 0.9632 time to fit residues: 3122.8928 Evaluate side-chains 1710 residues out of total 11886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 176 poor density : 1534 time to evaluate : 9.217 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 CYS Chi-restraints excluded: chain A residue 15 GLN Chi-restraints excluded: chain A residue 50 ASN Chi-restraints excluded: chain A residue 282 TYR Chi-restraints excluded: chain A residue 316 CYS Chi-restraints excluded: chain A residue 437 VAL Chi-restraints excluded: chain B residue 12 CYS Chi-restraints excluded: chain B residue 154 ILE Chi-restraints excluded: chain B residue 177 VAL Chi-restraints excluded: chain B residue 241 CYS Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain C residue 18 ASN Chi-restraints excluded: chain C residue 128 GLN Chi-restraints excluded: chain C residue 238 ILE Chi-restraints excluded: chain C residue 327 ASP Chi-restraints excluded: chain C residue 391 LEU Chi-restraints excluded: chain C residue 398 MET Chi-restraints excluded: chain D residue 50 ASN Chi-restraints excluded: chain D residue 101 ASN Chi-restraints excluded: chain D residue 130 ASP Chi-restraints excluded: chain D residue 201 THR Chi-restraints excluded: chain D residue 242 LEU Chi-restraints excluded: chain D residue 314 THR Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain E residue 390 LYS Chi-restraints excluded: chain E residue 435 GLN Chi-restraints excluded: chain F residue 4 CYS Chi-restraints excluded: chain F residue 50 ASN Chi-restraints excluded: chain F residue 150 THR Chi-restraints excluded: chain F residue 316 CYS Chi-restraints excluded: chain G residue 12 CYS Chi-restraints excluded: chain G residue 131 CYS Chi-restraints excluded: chain G residue 241 CYS Chi-restraints excluded: chain H residue 459 GLU Chi-restraints excluded: chain H residue 463 LEU Chi-restraints excluded: chain I residue 50 ASN Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 178 SER Chi-restraints excluded: chain I residue 238 ILE Chi-restraints excluded: chain I residue 435 VAL Chi-restraints excluded: chain I residue 437 VAL Chi-restraints excluded: chain J residue 131 CYS Chi-restraints excluded: chain J residue 145 THR Chi-restraints excluded: chain J residue 177 VAL Chi-restraints excluded: chain J residue 209 LEU Chi-restraints excluded: chain J residue 350 ASN Chi-restraints excluded: chain J residue 436 GLN Chi-restraints excluded: chain J residue 439 THR Chi-restraints excluded: chain K residue 438 MET Chi-restraints excluded: chain K residue 463 LEU Chi-restraints excluded: chain L residue 50 ASN Chi-restraints excluded: chain L residue 269 LEU Chi-restraints excluded: chain L residue 282 TYR Chi-restraints excluded: chain L residue 316 CYS Chi-restraints excluded: chain L residue 332 ILE Chi-restraints excluded: chain L residue 372 GLN Chi-restraints excluded: chain L residue 437 VAL Chi-restraints excluded: chain M residue 130 ASP Chi-restraints excluded: chain M residue 131 CYS Chi-restraints excluded: chain M residue 235 MET Chi-restraints excluded: chain M residue 241 CYS Chi-restraints excluded: chain N residue 376 ASN Chi-restraints excluded: chain N residue 460 THR Chi-restraints excluded: chain O residue 84 ARG Chi-restraints excluded: chain O residue 130 THR Chi-restraints excluded: chain O residue 150 THR Chi-restraints excluded: chain O residue 238 ILE Chi-restraints excluded: chain O residue 316 CYS Chi-restraints excluded: chain Q residue 12 CYS Chi-restraints excluded: chain Q residue 101 ASN Chi-restraints excluded: chain Q residue 119 LEU Chi-restraints excluded: chain Q residue 129 CYS Chi-restraints excluded: chain Q residue 131 CYS Chi-restraints excluded: chain Q residue 167 ASN Chi-restraints excluded: chain Q residue 241 CYS Chi-restraints excluded: chain R residue 463 LEU Chi-restraints excluded: chain S residue 178 SER Chi-restraints excluded: chain S residue 275 VAL Chi-restraints excluded: chain T residue 12 CYS Chi-restraints excluded: chain T residue 131 CYS Chi-restraints excluded: chain T residue 145 THR Chi-restraints excluded: chain T residue 217 LEU Chi-restraints excluded: chain T residue 241 CYS Chi-restraints excluded: chain T residue 255 LEU Chi-restraints excluded: chain T residue 290 GLU Chi-restraints excluded: chain T residue 314 THR Chi-restraints excluded: chain U residue 368 PHE Chi-restraints excluded: chain V residue 50 ASN Chi-restraints excluded: chain V residue 130 THR Chi-restraints excluded: chain W residue 131 CYS Chi-restraints excluded: chain W residue 241 CYS Chi-restraints excluded: chain W residue 314 THR Chi-restraints excluded: chain W residue 346 TRP Chi-restraints excluded: chain W residue 391 ILE Chi-restraints excluded: chain W residue 405 LEU Chi-restraints excluded: chain X residue 398 MET Chi-restraints excluded: chain Y residue 15 GLN Chi-restraints excluded: chain Y residue 26 LEU Chi-restraints excluded: chain Y residue 50 ASN Chi-restraints excluded: chain Y residue 150 THR Chi-restraints excluded: chain Y residue 194 THR Chi-restraints excluded: chain Y residue 271 THR Chi-restraints excluded: chain Y residue 368 LEU Chi-restraints excluded: chain Y residue 371 VAL Chi-restraints excluded: chain Y residue 437 VAL Chi-restraints excluded: chain Z residue 74 THR Chi-restraints excluded: chain Z residue 129 CYS Chi-restraints excluded: chain Z residue 131 CYS Chi-restraints excluded: chain Z residue 241 CYS Chi-restraints excluded: chain Z residue 350 ASN Chi-restraints excluded: chain Z residue 405 LEU Chi-restraints excluded: chain 0 residue 461 GLU Chi-restraints excluded: chain 1 residue 50 ASN Chi-restraints excluded: chain 1 residue 220 GLU Chi-restraints excluded: chain 1 residue 276 ILE Chi-restraints excluded: chain 1 residue 371 VAL Chi-restraints excluded: chain 2 residue 131 CYS Chi-restraints excluded: chain 2 residue 177 VAL Chi-restraints excluded: chain 2 residue 241 CYS Chi-restraints excluded: chain 2 residue 305 CYS Chi-restraints excluded: chain 2 residue 314 THR Chi-restraints excluded: chain 2 residue 350 ASN Chi-restraints excluded: chain 2 residue 405 LEU Chi-restraints excluded: chain 3 residue 398 MET Chi-restraints excluded: chain 3 residue 422 MET Chi-restraints excluded: chain 3 residue 463 LEU Chi-restraints excluded: chain 4 residue 50 ASN Chi-restraints excluded: chain 4 residue 178 SER Chi-restraints excluded: chain 4 residue 269 LEU Chi-restraints excluded: chain 4 residue 282 TYR Chi-restraints excluded: chain 4 residue 392 ASP Chi-restraints excluded: chain 5 residue 12 CYS Chi-restraints excluded: chain 5 residue 177 VAL Chi-restraints excluded: chain 5 residue 217 LEU Chi-restraints excluded: chain 5 residue 241 CYS Chi-restraints excluded: chain 5 residue 257 VAL Chi-restraints excluded: chain 5 residue 350 ASN Chi-restraints excluded: chain 6 residue 368 PHE Chi-restraints excluded: chain 6 residue 398 MET Chi-restraints excluded: chain 6 residue 448 GLN Chi-restraints excluded: chain 6 residue 463 LEU Chi-restraints excluded: chain 7 residue 50 ASN Chi-restraints excluded: chain 7 residue 130 THR Chi-restraints excluded: chain 7 residue 363 VAL Chi-restraints excluded: chain 7 residue 371 VAL Chi-restraints excluded: chain 7 residue 378 LEU Chi-restraints excluded: chain 7 residue 437 VAL Chi-restraints excluded: chain 8 residue 12 CYS Chi-restraints excluded: chain 8 residue 44 LEU Chi-restraints excluded: chain 8 residue 241 CYS Chi-restraints excluded: chain 9 residue 436 TRP Chi-restraints excluded: chain 9 residue 463 LEU Chi-restraints excluded: chain a residue 50 ASN Chi-restraints excluded: chain a residue 130 THR Chi-restraints excluded: chain a residue 238 ILE Chi-restraints excluded: chain a residue 275 VAL Chi-restraints excluded: chain a residue 437 VAL Chi-restraints excluded: chain b residue 131 CYS Chi-restraints excluded: chain b residue 145 THR Chi-restraints excluded: chain c residue 396 GLN Chi-restraints excluded: chain c residue 438 MET Chi-restraints excluded: chain c residue 463 LEU Chi-restraints excluded: chain d residue 26 LEU Chi-restraints excluded: chain d residue 50 ASN Chi-restraints excluded: chain d residue 130 THR Chi-restraints excluded: chain d residue 316 CYS Chi-restraints excluded: chain d residue 363 VAL Chi-restraints excluded: chain d residue 429 GLU Chi-restraints excluded: chain d residue 437 VAL Chi-restraints excluded: chain e residue 12 CYS Chi-restraints excluded: chain e residue 145 THR Chi-restraints excluded: chain e residue 168 THR Chi-restraints excluded: chain e residue 177 VAL Chi-restraints excluded: chain e residue 241 CYS Chi-restraints excluded: chain e residue 314 THR Chi-restraints excluded: chain f residue 463 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1372 random chunks: chunk 446 optimal weight: 5.9990 chunk 1194 optimal weight: 3.9990 chunk 262 optimal weight: 9.9990 chunk 778 optimal weight: 4.9990 chunk 327 optimal weight: 5.9990 chunk 1327 optimal weight: 10.0000 chunk 1101 optimal weight: 9.9990 chunk 614 optimal weight: 0.8980 chunk 110 optimal weight: 10.0000 chunk 439 optimal weight: 0.6980 chunk 696 optimal weight: 10.0000 overall best weight: 3.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 206 ASN ** B 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 128 GLN ** E 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 439 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 133 GLN G 136 GLN ** G 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 133 GLN J 50 ASN J 136 GLN ** J 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 439 HIS M 136 GLN ** M 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 384 ASN ** Q 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 376 ASN S 206 ASN ** T 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 384 ASN ** U 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 35 GLN ** W 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 249 ASN W 300 ASN X 384 ASN X 391 GLN Y 133 GLN Y 266 HIS Z 139 HIS 0 439 HIS ** 0 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 391 GLN ** 7 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 14 ASN ** 9 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 133 GLN ** c 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 249 ASN ** f 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7541 moved from start: 0.5453 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.090 114072 Z= 0.315 Angle : 0.629 16.659 154602 Z= 0.313 Chirality : 0.042 0.257 16702 Planarity : 0.005 0.069 20076 Dihedral : 12.644 178.811 15722 Min Nonbonded Distance : 1.810 Molprobity Statistics. All-atom Clashscore : 12.28 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.54 % Favored : 96.38 % Rotamer: Outliers : 2.67 % Allowed : 14.42 % Favored : 82.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.27 (0.07), residues: 13720 helix: 1.50 (0.06), residues: 6986 sheet: 0.82 (0.12), residues: 1890 loop : -0.01 (0.10), residues: 4844 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP 2 346 HIS 0.016 0.001 HIS E 439 PHE 0.026 0.002 PHE M 268 TYR 0.019 0.001 TYR B 202 ARG 0.011 0.001 ARG 3 445 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27440 Ramachandran restraints generated. 13720 Oldfield, 0 Emsley, 13720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27440 Ramachandran restraints generated. 13720 Oldfield, 0 Emsley, 13720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1870 residues out of total 11886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 317 poor density : 1553 time to evaluate : 8.952 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 302 MET cc_start: 0.8193 (mmm) cc_final: 0.7679 (tpp) REVERT: A 326 LYS cc_start: 0.5649 (mmtt) cc_final: 0.5118 (mptt) REVERT: A 352 LYS cc_start: 0.5152 (mmtt) cc_final: 0.4536 (mmtt) REVERT: C 161 TYR cc_start: 0.7375 (m-80) cc_final: 0.7173 (m-10) REVERT: C 352 LYS cc_start: 0.4588 (mmtm) cc_final: 0.4050 (mmtm) REVERT: F 24 TYR cc_start: 0.7744 (m-80) cc_final: 0.7381 (m-80) REVERT: F 326 LYS cc_start: 0.6060 (mmtt) cc_final: 0.5577 (mptt) REVERT: F 352 LYS cc_start: 0.5394 (mmtt) cc_final: 0.4119 (mmtm) REVERT: F 425 MET cc_start: 0.8402 (tpp) cc_final: 0.7975 (mmt) REVERT: G 302 MET cc_start: 0.7678 (mtp) cc_final: 0.7227 (mtt) REVERT: H 438 MET cc_start: 0.5439 (ptm) cc_final: 0.5231 (ttp) REVERT: I 326 LYS cc_start: 0.4969 (mmtp) cc_final: 0.4295 (mmtt) REVERT: I 351 PHE cc_start: 0.7326 (m-80) cc_final: 0.7121 (m-80) REVERT: I 352 LYS cc_start: 0.5678 (mmtt) cc_final: 0.5016 (mmtm) REVERT: L 24 TYR cc_start: 0.7836 (m-80) cc_final: 0.7275 (m-80) REVERT: L 326 LYS cc_start: 0.5088 (mmtp) cc_final: 0.4818 (mmtt) REVERT: L 352 LYS cc_start: 0.4679 (mmtp) cc_final: 0.4212 (mptt) REVERT: O 352 LYS cc_start: 0.4855 (mmtp) cc_final: 0.3591 (mmtt) REVERT: S 326 LYS cc_start: 0.4289 (mmtp) cc_final: 0.2839 (ptpp) REVERT: S 352 LYS cc_start: 0.5921 (mptt) cc_final: 0.5571 (mptt) REVERT: T 255 LEU cc_start: 0.8987 (OUTLIER) cc_final: 0.8594 (mt) REVERT: V 115 ILE cc_start: 0.8865 (tp) cc_final: 0.8638 (tp) REVERT: V 352 LYS cc_start: 0.5281 (mmtt) cc_final: 0.5008 (mmtp) REVERT: V 413 MET cc_start: 0.7983 (tpp) cc_final: 0.7728 (tpp) REVERT: V 417 GLU cc_start: 0.8200 (tp30) cc_final: 0.7946 (mm-30) REVERT: W 75 MET cc_start: 0.7815 (mpp) cc_final: 0.7592 (ptp) REVERT: W 413 MET cc_start: 0.8848 (tpp) cc_final: 0.8450 (tpp) REVERT: Y 326 LYS cc_start: 0.4211 (mmtt) cc_final: 0.3032 (ptpt) REVERT: Y 352 LYS cc_start: 0.4268 (mmtt) cc_final: 0.3718 (tptt) REVERT: Z 259 MET cc_start: 0.7814 (mmm) cc_final: 0.7516 (mmm) REVERT: 0 461 GLU cc_start: 0.7400 (OUTLIER) cc_final: 0.6630 (mt-10) REVERT: 1 326 LYS cc_start: 0.5692 (mmtt) cc_final: 0.4303 (ptpt) REVERT: 1 352 LYS cc_start: 0.4940 (mmtt) cc_final: 0.4068 (mmtt) REVERT: 2 302 MET cc_start: 0.7984 (OUTLIER) cc_final: 0.7732 (mtp) REVERT: 2 332 MET cc_start: 0.8177 (mmm) cc_final: 0.7931 (mmm) REVERT: 4 24 TYR cc_start: 0.7605 (m-80) cc_final: 0.7254 (m-80) REVERT: 4 300 ASN cc_start: 0.8600 (OUTLIER) cc_final: 0.7938 (t0) REVERT: 4 326 LYS cc_start: 0.6207 (mmtt) cc_final: 0.5547 (mptt) REVERT: 4 352 LYS cc_start: 0.5214 (mmtt) cc_final: 0.3972 (mmtm) REVERT: 5 120 ASP cc_start: 0.7743 (OUTLIER) cc_final: 0.7460 (t0) REVERT: 5 302 MET cc_start: 0.8113 (mtt) cc_final: 0.7425 (mtt) REVERT: 6 398 MET cc_start: 0.6837 (OUTLIER) cc_final: 0.6571 (ttm) REVERT: 6 411 GLU cc_start: 0.5802 (OUTLIER) cc_final: 0.5294 (tm-30) REVERT: 7 313 MET cc_start: 0.8078 (mpp) cc_final: 0.7516 (mtm) REVERT: 7 326 LYS cc_start: 0.6048 (mmtt) cc_final: 0.5160 (mmtt) REVERT: 7 352 LYS cc_start: 0.4906 (mmtt) cc_final: 0.3891 (mmtt) REVERT: a 326 LYS cc_start: 0.5547 (mmtp) cc_final: 0.5236 (mmtt) REVERT: a 338 LYS cc_start: 0.7632 (tptt) cc_final: 0.6994 (tptt) REVERT: a 352 LYS cc_start: 0.5116 (mmtt) cc_final: 0.4281 (mmtt) REVERT: b 314 THR cc_start: 0.8322 (t) cc_final: 0.8097 (t) REVERT: c 436 TRP cc_start: 0.6216 (m100) cc_final: 0.5997 (m100) REVERT: d 352 LYS cc_start: 0.3701 (mmtm) cc_final: 0.2772 (mmtt) REVERT: e 295 MET cc_start: 0.8643 (mmm) cc_final: 0.8362 (mtp) outliers start: 317 outliers final: 245 residues processed: 1770 average time/residue: 0.9622 time to fit residues: 2910.7344 Evaluate side-chains 1696 residues out of total 11886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 1444 time to evaluate : 9.252 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 CYS Chi-restraints excluded: chain A residue 50 ASN Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 150 THR Chi-restraints excluded: chain A residue 269 LEU Chi-restraints excluded: chain A residue 282 TYR Chi-restraints excluded: chain A residue 316 CYS Chi-restraints excluded: chain A residue 337 THR Chi-restraints excluded: chain A residue 437 VAL Chi-restraints excluded: chain B residue 12 CYS Chi-restraints excluded: chain B residue 154 ILE Chi-restraints excluded: chain B residue 177 VAL Chi-restraints excluded: chain B residue 241 CYS Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain C residue 18 ASN Chi-restraints excluded: chain C residue 128 GLN Chi-restraints excluded: chain C residue 178 SER Chi-restraints excluded: chain C residue 223 THR Chi-restraints excluded: chain C residue 238 ILE Chi-restraints excluded: chain C residue 398 MET Chi-restraints excluded: chain D residue 50 ASN Chi-restraints excluded: chain D residue 101 ASN Chi-restraints excluded: chain D residue 130 ASP Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain D residue 201 THR Chi-restraints excluded: chain D residue 239 THR Chi-restraints excluded: chain D residue 242 LEU Chi-restraints excluded: chain D residue 314 THR Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain E residue 376 ASN Chi-restraints excluded: chain E residue 390 LYS Chi-restraints excluded: chain F residue 4 CYS Chi-restraints excluded: chain F residue 50 ASN Chi-restraints excluded: chain F residue 130 THR Chi-restraints excluded: chain F residue 150 THR Chi-restraints excluded: chain F residue 269 LEU Chi-restraints excluded: chain F residue 316 CYS Chi-restraints excluded: chain F residue 332 ILE Chi-restraints excluded: chain F residue 391 LEU Chi-restraints excluded: chain G residue 12 CYS Chi-restraints excluded: chain G residue 131 CYS Chi-restraints excluded: chain G residue 157 ILE Chi-restraints excluded: chain G residue 170 SER Chi-restraints excluded: chain H residue 459 GLU Chi-restraints excluded: chain H residue 463 LEU Chi-restraints excluded: chain I residue 26 LEU Chi-restraints excluded: chain I residue 50 ASN Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 178 SER Chi-restraints excluded: chain I residue 238 ILE Chi-restraints excluded: chain I residue 275 VAL Chi-restraints excluded: chain I residue 371 VAL Chi-restraints excluded: chain I residue 435 VAL Chi-restraints excluded: chain I residue 437 VAL Chi-restraints excluded: chain J residue 12 CYS Chi-restraints excluded: chain J residue 131 CYS Chi-restraints excluded: chain J residue 177 VAL Chi-restraints excluded: chain J residue 209 LEU Chi-restraints excluded: chain J residue 220 THR Chi-restraints excluded: chain J residue 346 TRP Chi-restraints excluded: chain J residue 350 ASN Chi-restraints excluded: chain J residue 436 GLN Chi-restraints excluded: chain K residue 438 MET Chi-restraints excluded: chain L residue 50 ASN Chi-restraints excluded: chain L residue 150 THR Chi-restraints excluded: chain L residue 269 LEU Chi-restraints excluded: chain L residue 316 CYS Chi-restraints excluded: chain L residue 332 ILE Chi-restraints excluded: chain L residue 372 GLN Chi-restraints excluded: chain L residue 437 VAL Chi-restraints excluded: chain M residue 12 CYS Chi-restraints excluded: chain M residue 129 CYS Chi-restraints excluded: chain M residue 130 ASP Chi-restraints excluded: chain M residue 131 CYS Chi-restraints excluded: chain M residue 154 ILE Chi-restraints excluded: chain M residue 205 ASP Chi-restraints excluded: chain M residue 220 THR Chi-restraints excluded: chain M residue 235 MET Chi-restraints excluded: chain M residue 241 CYS Chi-restraints excluded: chain M residue 249 ASN Chi-restraints excluded: chain N residue 454 ASN Chi-restraints excluded: chain N residue 460 THR Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 130 THR Chi-restraints excluded: chain O residue 150 THR Chi-restraints excluded: chain O residue 178 SER Chi-restraints excluded: chain O residue 238 ILE Chi-restraints excluded: chain O residue 287 SER Chi-restraints excluded: chain O residue 316 CYS Chi-restraints excluded: chain Q residue 12 CYS Chi-restraints excluded: chain Q residue 101 ASN Chi-restraints excluded: chain Q residue 119 LEU Chi-restraints excluded: chain Q residue 129 CYS Chi-restraints excluded: chain Q residue 131 CYS Chi-restraints excluded: chain Q residue 167 ASN Chi-restraints excluded: chain Q residue 168 THR Chi-restraints excluded: chain Q residue 241 CYS Chi-restraints excluded: chain R residue 376 ASN Chi-restraints excluded: chain R residue 459 GLU Chi-restraints excluded: chain R residue 463 LEU Chi-restraints excluded: chain S residue 50 ASN Chi-restraints excluded: chain S residue 124 LYS Chi-restraints excluded: chain S residue 150 THR Chi-restraints excluded: chain S residue 178 SER Chi-restraints excluded: chain S residue 271 THR Chi-restraints excluded: chain S residue 275 VAL Chi-restraints excluded: chain S residue 371 VAL Chi-restraints excluded: chain T residue 12 CYS Chi-restraints excluded: chain T residue 131 CYS Chi-restraints excluded: chain T residue 145 THR Chi-restraints excluded: chain T residue 167 ASN Chi-restraints excluded: chain T residue 217 LEU Chi-restraints excluded: chain T residue 220 THR Chi-restraints excluded: chain T residue 241 CYS Chi-restraints excluded: chain T residue 255 LEU Chi-restraints excluded: chain T residue 290 GLU Chi-restraints excluded: chain T residue 314 THR Chi-restraints excluded: chain T residue 428 LEU Chi-restraints excluded: chain T residue 439 THR Chi-restraints excluded: chain U residue 368 PHE Chi-restraints excluded: chain V residue 50 ASN Chi-restraints excluded: chain V residue 130 THR Chi-restraints excluded: chain V residue 316 CYS Chi-restraints excluded: chain V residue 347 CYS Chi-restraints excluded: chain V residue 371 VAL Chi-restraints excluded: chain V residue 379 SER Chi-restraints excluded: chain W residue 126 SER Chi-restraints excluded: chain W residue 131 CYS Chi-restraints excluded: chain W residue 220 THR Chi-restraints excluded: chain W residue 241 CYS Chi-restraints excluded: chain W residue 249 ASN Chi-restraints excluded: chain W residue 300 ASN Chi-restraints excluded: chain W residue 314 THR Chi-restraints excluded: chain W residue 346 TRP Chi-restraints excluded: chain W residue 391 ILE Chi-restraints excluded: chain W residue 405 LEU Chi-restraints excluded: chain X residue 398 MET Chi-restraints excluded: chain X residue 411 GLU Chi-restraints excluded: chain Y residue 130 THR Chi-restraints excluded: chain Y residue 150 THR Chi-restraints excluded: chain Y residue 190 THR Chi-restraints excluded: chain Y residue 194 THR Chi-restraints excluded: chain Y residue 271 THR Chi-restraints excluded: chain Y residue 282 TYR Chi-restraints excluded: chain Y residue 371 VAL Chi-restraints excluded: chain Y residue 437 VAL Chi-restraints excluded: chain Z residue 74 THR Chi-restraints excluded: chain Z residue 129 CYS Chi-restraints excluded: chain Z residue 131 CYS Chi-restraints excluded: chain Z residue 145 THR Chi-restraints excluded: chain Z residue 220 THR Chi-restraints excluded: chain Z residue 350 ASN Chi-restraints excluded: chain Z residue 381 SER Chi-restraints excluded: chain Z residue 405 LEU Chi-restraints excluded: chain 0 residue 398 MET Chi-restraints excluded: chain 0 residue 439 HIS Chi-restraints excluded: chain 0 residue 448 GLN Chi-restraints excluded: chain 0 residue 461 GLU Chi-restraints excluded: chain 1 residue 50 ASN Chi-restraints excluded: chain 1 residue 150 THR Chi-restraints excluded: chain 1 residue 178 SER Chi-restraints excluded: chain 1 residue 190 THR Chi-restraints excluded: chain 1 residue 220 GLU Chi-restraints excluded: chain 1 residue 276 ILE Chi-restraints excluded: chain 1 residue 371 VAL Chi-restraints excluded: chain 2 residue 12 CYS Chi-restraints excluded: chain 2 residue 131 CYS Chi-restraints excluded: chain 2 residue 170 SER Chi-restraints excluded: chain 2 residue 177 VAL Chi-restraints excluded: chain 2 residue 220 THR Chi-restraints excluded: chain 2 residue 241 CYS Chi-restraints excluded: chain 2 residue 302 MET Chi-restraints excluded: chain 2 residue 305 CYS Chi-restraints excluded: chain 2 residue 314 THR Chi-restraints excluded: chain 2 residue 350 ASN Chi-restraints excluded: chain 2 residue 405 LEU Chi-restraints excluded: chain 3 residue 398 MET Chi-restraints excluded: chain 3 residue 422 MET Chi-restraints excluded: chain 3 residue 463 LEU Chi-restraints excluded: chain 4 residue 50 ASN Chi-restraints excluded: chain 4 residue 178 SER Chi-restraints excluded: chain 4 residue 179 THR Chi-restraints excluded: chain 4 residue 269 LEU Chi-restraints excluded: chain 4 residue 282 TYR Chi-restraints excluded: chain 4 residue 300 ASN Chi-restraints excluded: chain 4 residue 392 ASP Chi-restraints excluded: chain 5 residue 12 CYS Chi-restraints excluded: chain 5 residue 120 ASP Chi-restraints excluded: chain 5 residue 137 LEU Chi-restraints excluded: chain 5 residue 177 VAL Chi-restraints excluded: chain 5 residue 217 LEU Chi-restraints excluded: chain 5 residue 239 THR Chi-restraints excluded: chain 5 residue 241 CYS Chi-restraints excluded: chain 5 residue 249 ASN Chi-restraints excluded: chain 5 residue 257 VAL Chi-restraints excluded: chain 5 residue 350 ASN Chi-restraints excluded: chain 6 residue 368 PHE Chi-restraints excluded: chain 6 residue 398 MET Chi-restraints excluded: chain 6 residue 411 GLU Chi-restraints excluded: chain 6 residue 429 MET Chi-restraints excluded: chain 6 residue 448 GLN Chi-restraints excluded: chain 6 residue 463 LEU Chi-restraints excluded: chain 7 residue 26 LEU Chi-restraints excluded: chain 7 residue 50 ASN Chi-restraints excluded: chain 7 residue 130 THR Chi-restraints excluded: chain 7 residue 145 THR Chi-restraints excluded: chain 7 residue 257 THR Chi-restraints excluded: chain 7 residue 316 CYS Chi-restraints excluded: chain 7 residue 347 CYS Chi-restraints excluded: chain 7 residue 363 VAL Chi-restraints excluded: chain 7 residue 371 VAL Chi-restraints excluded: chain 7 residue 420 GLU Chi-restraints excluded: chain 7 residue 437 VAL Chi-restraints excluded: chain 8 residue 12 CYS Chi-restraints excluded: chain 8 residue 44 LEU Chi-restraints excluded: chain 8 residue 241 CYS Chi-restraints excluded: chain 9 residue 411 GLU Chi-restraints excluded: chain 9 residue 463 LEU Chi-restraints excluded: chain a residue 50 ASN Chi-restraints excluded: chain a residue 238 ILE Chi-restraints excluded: chain a residue 275 VAL Chi-restraints excluded: chain a residue 368 LEU Chi-restraints excluded: chain a residue 391 LEU Chi-restraints excluded: chain a residue 437 VAL Chi-restraints excluded: chain b residue 12 CYS Chi-restraints excluded: chain b residue 119 LEU Chi-restraints excluded: chain b residue 131 CYS Chi-restraints excluded: chain b residue 145 THR Chi-restraints excluded: chain b residue 153 LEU Chi-restraints excluded: chain b residue 154 ILE Chi-restraints excluded: chain b residue 218 LYS Chi-restraints excluded: chain c residue 432 VAL Chi-restraints excluded: chain c residue 438 MET Chi-restraints excluded: chain c residue 459 GLU Chi-restraints excluded: chain c residue 463 LEU Chi-restraints excluded: chain d residue 26 LEU Chi-restraints excluded: chain d residue 50 ASN Chi-restraints excluded: chain d residue 130 THR Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 316 CYS Chi-restraints excluded: chain d residue 337 THR Chi-restraints excluded: chain d residue 344 VAL Chi-restraints excluded: chain d residue 363 VAL Chi-restraints excluded: chain d residue 429 GLU Chi-restraints excluded: chain d residue 437 VAL Chi-restraints excluded: chain e residue 12 CYS Chi-restraints excluded: chain e residue 119 LEU Chi-restraints excluded: chain e residue 145 THR Chi-restraints excluded: chain e residue 177 VAL Chi-restraints excluded: chain e residue 220 THR Chi-restraints excluded: chain e residue 314 THR Chi-restraints excluded: chain f residue 463 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1372 random chunks: chunk 1279 optimal weight: 3.9990 chunk 149 optimal weight: 1.9990 chunk 756 optimal weight: 10.0000 chunk 969 optimal weight: 6.9990 chunk 751 optimal weight: 0.9990 chunk 1117 optimal weight: 0.9980 chunk 741 optimal weight: 3.9990 chunk 1322 optimal weight: 7.9990 chunk 827 optimal weight: 8.9990 chunk 806 optimal weight: 0.8980 chunk 610 optimal weight: 0.9990 overall best weight: 1.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 206 ASN B 206 ASN ** B 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 128 GLN ** D 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 435 GLN ** G 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 206 ASN ** G 293 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 133 GLN J 50 ASN ** J 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 136 GLN M 167 ASN ** M 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 384 ASN ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 376 ASN R 435 GLN S 206 ASN ** T 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 14 ASN ** W 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 384 ASN 0 439 HIS ** 0 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 133 GLN ** c 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 14 ASN ** e 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 249 ASN ** f 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7474 moved from start: 0.5678 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 114072 Z= 0.179 Angle : 0.580 18.733 154602 Z= 0.286 Chirality : 0.040 0.150 16702 Planarity : 0.004 0.056 20076 Dihedral : 12.429 179.965 15722 Min Nonbonded Distance : 1.919 Molprobity Statistics. All-atom Clashscore : 11.19 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.20 % Favored : 96.73 % Rotamer: Outliers : 2.09 % Allowed : 15.48 % Favored : 82.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.34 (0.07), residues: 13720 helix: 1.58 (0.06), residues: 6986 sheet: 0.82 (0.12), residues: 1890 loop : 0.01 (0.10), residues: 4844 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.001 TRP 8 346 HIS 0.034 0.001 HIS 0 439 PHE 0.028 0.001 PHE H 365 TYR 0.023 0.001 TYR Y 172 ARG 0.010 0.000 ARG K 445 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27440 Ramachandran restraints generated. 13720 Oldfield, 0 Emsley, 13720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27440 Ramachandran restraints generated. 13720 Oldfield, 0 Emsley, 13720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1907 residues out of total 11886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 249 poor density : 1658 time to evaluate : 9.294 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 302 MET cc_start: 0.8056 (mmm) cc_final: 0.7529 (tpp) REVERT: A 326 LYS cc_start: 0.5833 (mmtt) cc_final: 0.5007 (mptt) REVERT: A 352 LYS cc_start: 0.5112 (mmtt) cc_final: 0.4449 (mmtm) REVERT: B 211 ASP cc_start: 0.7617 (m-30) cc_final: 0.7309 (m-30) REVERT: B 346 TRP cc_start: 0.6418 (m100) cc_final: 0.6086 (m100) REVERT: C 352 LYS cc_start: 0.4456 (mmtm) cc_final: 0.3452 (mmtt) REVERT: F 24 TYR cc_start: 0.7615 (m-80) cc_final: 0.7331 (m-80) REVERT: F 326 LYS cc_start: 0.5914 (mmtt) cc_final: 0.5268 (mmtm) REVERT: F 352 LYS cc_start: 0.5640 (mmtt) cc_final: 0.5054 (mmtt) REVERT: F 425 MET cc_start: 0.8330 (tpp) cc_final: 0.7927 (mmt) REVERT: G 205 ASP cc_start: 0.6437 (t70) cc_final: 0.6036 (t0) REVERT: G 302 MET cc_start: 0.7656 (mtp) cc_final: 0.7195 (mtt) REVERT: H 438 MET cc_start: 0.5339 (ptm) cc_final: 0.5006 (ttp) REVERT: I 352 LYS cc_start: 0.5650 (mmtt) cc_final: 0.4960 (mmtm) REVERT: L 24 TYR cc_start: 0.7717 (m-80) cc_final: 0.7328 (m-80) REVERT: L 326 LYS cc_start: 0.5145 (mmtp) cc_final: 0.4605 (mmtt) REVERT: L 352 LYS cc_start: 0.4746 (mmtp) cc_final: 0.3781 (mmtm) REVERT: M 302 MET cc_start: 0.7736 (mtt) cc_final: 0.7431 (mtt) REVERT: O 352 LYS cc_start: 0.4716 (mmtp) cc_final: 0.3628 (mmtt) REVERT: Q 1 MET cc_start: 0.6177 (mmp) cc_final: 0.5946 (mmm) REVERT: S 326 LYS cc_start: 0.4005 (mmtp) cc_final: 0.3432 (mmtt) REVERT: T 255 LEU cc_start: 0.8810 (OUTLIER) cc_final: 0.8312 (mt) REVERT: V 115 ILE cc_start: 0.8830 (tp) cc_final: 0.8590 (tp) REVERT: V 326 LYS cc_start: 0.4461 (mmtp) cc_final: 0.3406 (pttt) REVERT: V 352 LYS cc_start: 0.5532 (mmtt) cc_final: 0.5105 (mmtp) REVERT: V 413 MET cc_start: 0.7906 (tpp) cc_final: 0.7638 (tpp) REVERT: V 417 GLU cc_start: 0.8115 (tp30) cc_final: 0.7911 (mm-30) REVERT: W 323 MET cc_start: 0.7752 (pmm) cc_final: 0.7518 (ptp) REVERT: W 330 GLU cc_start: 0.8007 (tm-30) cc_final: 0.7768 (tm-30) REVERT: W 373 MET cc_start: 0.7189 (ptp) cc_final: 0.6897 (mtm) REVERT: Y 98 ASP cc_start: 0.7818 (p0) cc_final: 0.7409 (p0) REVERT: Y 326 LYS cc_start: 0.4171 (mmtt) cc_final: 0.3117 (ptpt) REVERT: Y 352 LYS cc_start: 0.4443 (mmtt) cc_final: 0.3655 (tptt) REVERT: 0 461 GLU cc_start: 0.7328 (OUTLIER) cc_final: 0.6667 (mt-10) REVERT: 1 326 LYS cc_start: 0.5587 (mmtt) cc_final: 0.4194 (ptpt) REVERT: 1 352 LYS cc_start: 0.5376 (mmtt) cc_final: 0.4054 (mmtt) REVERT: 2 332 MET cc_start: 0.8116 (mmm) cc_final: 0.7887 (mmm) REVERT: 4 24 TYR cc_start: 0.7557 (m-80) cc_final: 0.7277 (m-80) REVERT: 4 326 LYS cc_start: 0.6111 (mmtt) cc_final: 0.5471 (mptt) REVERT: 4 352 LYS cc_start: 0.5238 (mmtt) cc_final: 0.4425 (mmtt) REVERT: 5 295 MET cc_start: 0.9038 (mmm) cc_final: 0.8701 (ttm) REVERT: 5 302 MET cc_start: 0.8040 (mtt) cc_final: 0.7351 (mtt) REVERT: 7 326 LYS cc_start: 0.5775 (mmtt) cc_final: 0.4775 (mptt) REVERT: 7 352 LYS cc_start: 0.4808 (mmtt) cc_final: 0.3885 (mmtp) REVERT: 9 435 GLN cc_start: 0.6417 (OUTLIER) cc_final: 0.5903 (tt0) REVERT: a 326 LYS cc_start: 0.5365 (mmtp) cc_final: 0.4693 (mptt) REVERT: a 352 LYS cc_start: 0.5110 (mmtt) cc_final: 0.4540 (mmtm) REVERT: c 436 TRP cc_start: 0.6299 (m100) cc_final: 0.6082 (m100) REVERT: d 352 LYS cc_start: 0.4110 (mmtm) cc_final: 0.2864 (mmtt) REVERT: d 425 MET cc_start: 0.8380 (tpp) cc_final: 0.8066 (mmt) REVERT: e 205 ASP cc_start: 0.6663 (t0) cc_final: 0.6451 (t70) REVERT: e 331 GLN cc_start: 0.8321 (tp40) cc_final: 0.8112 (tp-100) REVERT: f 435 GLN cc_start: 0.5844 (tt0) cc_final: 0.5378 (tt0) outliers start: 249 outliers final: 175 residues processed: 1817 average time/residue: 0.9910 time to fit residues: 3087.1990 Evaluate side-chains 1683 residues out of total 11886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 178 poor density : 1505 time to evaluate : 9.218 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 ASN Chi-restraints excluded: chain A residue 130 THR Chi-restraints excluded: chain A residue 282 TYR Chi-restraints excluded: chain A residue 316 CYS Chi-restraints excluded: chain A residue 437 VAL Chi-restraints excluded: chain B residue 12 CYS Chi-restraints excluded: chain B residue 154 ILE Chi-restraints excluded: chain B residue 177 VAL Chi-restraints excluded: chain B residue 241 CYS Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain P residue 436 TRP Chi-restraints excluded: chain C residue 18 ASN Chi-restraints excluded: chain C residue 116 ASP Chi-restraints excluded: chain C residue 128 GLN Chi-restraints excluded: chain C residue 238 ILE Chi-restraints excluded: chain C residue 275 VAL Chi-restraints excluded: chain C residue 327 ASP Chi-restraints excluded: chain C residue 398 MET Chi-restraints excluded: chain D residue 50 ASN Chi-restraints excluded: chain D residue 101 ASN Chi-restraints excluded: chain D residue 130 ASP Chi-restraints excluded: chain D residue 169 PHE Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain D residue 201 THR Chi-restraints excluded: chain D residue 239 THR Chi-restraints excluded: chain D residue 242 LEU Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain E residue 390 LYS Chi-restraints excluded: chain F residue 4 CYS Chi-restraints excluded: chain F residue 50 ASN Chi-restraints excluded: chain F residue 130 THR Chi-restraints excluded: chain F residue 150 THR Chi-restraints excluded: chain F residue 316 CYS Chi-restraints excluded: chain F residue 391 LEU Chi-restraints excluded: chain G residue 12 CYS Chi-restraints excluded: chain G residue 131 CYS Chi-restraints excluded: chain I residue 50 ASN Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 178 SER Chi-restraints excluded: chain I residue 275 VAL Chi-restraints excluded: chain I residue 293 ASN Chi-restraints excluded: chain I residue 371 VAL Chi-restraints excluded: chain I residue 435 VAL Chi-restraints excluded: chain I residue 437 VAL Chi-restraints excluded: chain J residue 12 CYS Chi-restraints excluded: chain J residue 145 THR Chi-restraints excluded: chain J residue 177 VAL Chi-restraints excluded: chain J residue 209 LEU Chi-restraints excluded: chain J residue 249 ASN Chi-restraints excluded: chain J residue 436 GLN Chi-restraints excluded: chain K residue 463 LEU Chi-restraints excluded: chain L residue 50 ASN Chi-restraints excluded: chain L residue 269 LEU Chi-restraints excluded: chain L residue 282 TYR Chi-restraints excluded: chain L residue 316 CYS Chi-restraints excluded: chain L residue 332 ILE Chi-restraints excluded: chain L residue 372 GLN Chi-restraints excluded: chain M residue 129 CYS Chi-restraints excluded: chain M residue 130 ASP Chi-restraints excluded: chain M residue 131 CYS Chi-restraints excluded: chain M residue 167 ASN Chi-restraints excluded: chain M residue 241 CYS Chi-restraints excluded: chain M residue 249 ASN Chi-restraints excluded: chain N residue 460 THR Chi-restraints excluded: chain O residue 84 ARG Chi-restraints excluded: chain O residue 130 THR Chi-restraints excluded: chain O residue 150 THR Chi-restraints excluded: chain O residue 178 SER Chi-restraints excluded: chain O residue 316 CYS Chi-restraints excluded: chain Q residue 12 CYS Chi-restraints excluded: chain Q residue 129 CYS Chi-restraints excluded: chain Q residue 131 CYS Chi-restraints excluded: chain Q residue 167 ASN Chi-restraints excluded: chain Q residue 168 THR Chi-restraints excluded: chain Q residue 241 CYS Chi-restraints excluded: chain R residue 376 ASN Chi-restraints excluded: chain R residue 463 LEU Chi-restraints excluded: chain S residue 50 ASN Chi-restraints excluded: chain S residue 130 THR Chi-restraints excluded: chain S residue 150 THR Chi-restraints excluded: chain S residue 275 VAL Chi-restraints excluded: chain S residue 371 VAL Chi-restraints excluded: chain S residue 392 ASP Chi-restraints excluded: chain T residue 131 CYS Chi-restraints excluded: chain T residue 145 THR Chi-restraints excluded: chain T residue 217 LEU Chi-restraints excluded: chain T residue 241 CYS Chi-restraints excluded: chain T residue 255 LEU Chi-restraints excluded: chain T residue 314 THR Chi-restraints excluded: chain U residue 368 PHE Chi-restraints excluded: chain V residue 50 ASN Chi-restraints excluded: chain V residue 130 THR Chi-restraints excluded: chain V residue 371 VAL Chi-restraints excluded: chain W residue 131 CYS Chi-restraints excluded: chain W residue 189 LEU Chi-restraints excluded: chain W residue 220 THR Chi-restraints excluded: chain W residue 241 CYS Chi-restraints excluded: chain W residue 314 THR Chi-restraints excluded: chain W residue 346 TRP Chi-restraints excluded: chain W residue 405 LEU Chi-restraints excluded: chain Y residue 15 GLN Chi-restraints excluded: chain Y residue 150 THR Chi-restraints excluded: chain Y residue 194 THR Chi-restraints excluded: chain Y residue 282 TYR Chi-restraints excluded: chain Y residue 368 LEU Chi-restraints excluded: chain Y residue 437 VAL Chi-restraints excluded: chain Z residue 74 THR Chi-restraints excluded: chain Z residue 129 CYS Chi-restraints excluded: chain Z residue 131 CYS Chi-restraints excluded: chain Z residue 220 THR Chi-restraints excluded: chain Z residue 350 ASN Chi-restraints excluded: chain Z residue 381 SER Chi-restraints excluded: chain Z residue 405 LEU Chi-restraints excluded: chain 0 residue 461 GLU Chi-restraints excluded: chain 1 residue 50 ASN Chi-restraints excluded: chain 1 residue 220 GLU Chi-restraints excluded: chain 1 residue 282 TYR Chi-restraints excluded: chain 1 residue 371 VAL Chi-restraints excluded: chain 2 residue 131 CYS Chi-restraints excluded: chain 2 residue 170 SER Chi-restraints excluded: chain 2 residue 177 VAL Chi-restraints excluded: chain 2 residue 241 CYS Chi-restraints excluded: chain 2 residue 314 THR Chi-restraints excluded: chain 2 residue 350 ASN Chi-restraints excluded: chain 2 residue 405 LEU Chi-restraints excluded: chain 3 residue 463 LEU Chi-restraints excluded: chain 4 residue 50 ASN Chi-restraints excluded: chain 4 residue 130 THR Chi-restraints excluded: chain 4 residue 269 LEU Chi-restraints excluded: chain 4 residue 282 TYR Chi-restraints excluded: chain 4 residue 392 ASP Chi-restraints excluded: chain 5 residue 12 CYS Chi-restraints excluded: chain 5 residue 137 LEU Chi-restraints excluded: chain 5 residue 177 VAL Chi-restraints excluded: chain 5 residue 241 CYS Chi-restraints excluded: chain 5 residue 257 VAL Chi-restraints excluded: chain 5 residue 350 ASN Chi-restraints excluded: chain 6 residue 368 PHE Chi-restraints excluded: chain 6 residue 429 MET Chi-restraints excluded: chain 6 residue 463 LEU Chi-restraints excluded: chain 7 residue 50 ASN Chi-restraints excluded: chain 7 residue 130 THR Chi-restraints excluded: chain 7 residue 150 THR Chi-restraints excluded: chain 7 residue 257 THR Chi-restraints excluded: chain 7 residue 316 CYS Chi-restraints excluded: chain 7 residue 363 VAL Chi-restraints excluded: chain 7 residue 371 VAL Chi-restraints excluded: chain 7 residue 437 VAL Chi-restraints excluded: chain 8 residue 44 LEU Chi-restraints excluded: chain 8 residue 168 THR Chi-restraints excluded: chain 8 residue 241 CYS Chi-restraints excluded: chain 9 residue 435 GLN Chi-restraints excluded: chain a residue 50 ASN Chi-restraints excluded: chain a residue 130 THR Chi-restraints excluded: chain a residue 190 THR Chi-restraints excluded: chain a residue 238 ILE Chi-restraints excluded: chain a residue 275 VAL Chi-restraints excluded: chain a residue 391 LEU Chi-restraints excluded: chain a residue 437 VAL Chi-restraints excluded: chain b residue 12 CYS Chi-restraints excluded: chain b residue 119 LEU Chi-restraints excluded: chain b residue 131 CYS Chi-restraints excluded: chain b residue 145 THR Chi-restraints excluded: chain c residue 438 MET Chi-restraints excluded: chain d residue 4 CYS Chi-restraints excluded: chain d residue 26 LEU Chi-restraints excluded: chain d residue 50 ASN Chi-restraints excluded: chain d residue 130 THR Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 282 TYR Chi-restraints excluded: chain d residue 316 CYS Chi-restraints excluded: chain d residue 363 VAL Chi-restraints excluded: chain d residue 429 GLU Chi-restraints excluded: chain d residue 437 VAL Chi-restraints excluded: chain e residue 119 LEU Chi-restraints excluded: chain e residue 145 THR Chi-restraints excluded: chain e residue 177 VAL Chi-restraints excluded: chain f residue 463 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1372 random chunks: chunk 818 optimal weight: 4.9990 chunk 528 optimal weight: 3.9990 chunk 789 optimal weight: 6.9990 chunk 398 optimal weight: 0.0870 chunk 259 optimal weight: 6.9990 chunk 256 optimal weight: 8.9990 chunk 840 optimal weight: 4.9990 chunk 900 optimal weight: 0.9990 chunk 653 optimal weight: 2.9990 chunk 123 optimal weight: 0.9990 chunk 1039 optimal weight: 5.9990 overall best weight: 1.8166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 206 ASN B 206 ASN ** B 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 128 GLN ** D 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 133 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 439 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 133 GLN G 206 ASN ** H 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 380 ASN I 206 ASN J 206 ASN ** K 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 167 ASN ** M 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 384 ASN ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 435 GLN ** U 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 14 ASN ** W 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 384 ASN ** 0 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 91 GLN ** 3 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 35 GLN 4 342 GLN 6 435 GLN ** 7 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 133 GLN c 439 HIS ** c 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 249 ASN ** f 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 426 GLN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7497 moved from start: 0.5821 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 114072 Z= 0.215 Angle : 0.602 19.863 154602 Z= 0.295 Chirality : 0.041 0.300 16702 Planarity : 0.004 0.058 20076 Dihedral : 12.301 179.886 15722 Min Nonbonded Distance : 1.868 Molprobity Statistics. All-atom Clashscore : 11.76 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.46 % Favored : 96.47 % Rotamer: Outliers : 2.12 % Allowed : 16.03 % Favored : 81.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.31 (0.07), residues: 13720 helix: 1.56 (0.06), residues: 7014 sheet: 0.78 (0.12), residues: 1890 loop : -0.02 (0.10), residues: 4816 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.001 TRP 2 346 HIS 0.014 0.001 HIS K 439 PHE 0.028 0.001 PHE H 365 TYR 0.022 0.001 TYR 8 435 ARG 0.013 0.000 ARG 1 390 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27440 Ramachandran restraints generated. 13720 Oldfield, 0 Emsley, 13720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27440 Ramachandran restraints generated. 13720 Oldfield, 0 Emsley, 13720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1811 residues out of total 11886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 1559 time to evaluate : 9.371 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 302 MET cc_start: 0.8141 (mmm) cc_final: 0.7623 (tpp) REVERT: A 326 LYS cc_start: 0.5865 (mmtt) cc_final: 0.5066 (mptt) REVERT: A 352 LYS cc_start: 0.5136 (mmtt) cc_final: 0.4018 (mmtm) REVERT: A 377 MET cc_start: 0.7473 (tmm) cc_final: 0.7239 (tmm) REVERT: B 346 TRP cc_start: 0.6556 (m100) cc_final: 0.6262 (m100) REVERT: C 352 LYS cc_start: 0.4539 (mmtm) cc_final: 0.3593 (mmtt) REVERT: F 24 TYR cc_start: 0.7669 (m-80) cc_final: 0.7359 (m-80) REVERT: F 326 LYS cc_start: 0.6086 (mmtt) cc_final: 0.5189 (mmtm) REVERT: F 352 LYS cc_start: 0.5441 (mmtt) cc_final: 0.4801 (mmtt) REVERT: F 377 MET cc_start: 0.7926 (tmm) cc_final: 0.7582 (tmm) REVERT: F 425 MET cc_start: 0.8393 (tpp) cc_final: 0.7953 (mmt) REVERT: G 302 MET cc_start: 0.7687 (mtp) cc_final: 0.7244 (mtt) REVERT: H 380 ASN cc_start: 0.7737 (OUTLIER) cc_final: 0.7484 (p0) REVERT: I 352 LYS cc_start: 0.5515 (mmtt) cc_final: 0.4806 (mmtm) REVERT: L 24 TYR cc_start: 0.7731 (m-80) cc_final: 0.7368 (m-80) REVERT: L 326 LYS cc_start: 0.5168 (mmtp) cc_final: 0.4724 (mmtm) REVERT: L 352 LYS cc_start: 0.4780 (mmtp) cc_final: 0.4403 (mmtp) REVERT: M 302 MET cc_start: 0.7768 (mtt) cc_final: 0.7450 (mtt) REVERT: O 352 LYS cc_start: 0.5165 (mmtp) cc_final: 0.4123 (mmtt) REVERT: Q 259 MET cc_start: 0.6979 (mmm) cc_final: 0.6709 (mmm) REVERT: S 24 TYR cc_start: 0.7735 (m-80) cc_final: 0.7520 (m-80) REVERT: S 326 LYS cc_start: 0.3953 (mmtp) cc_final: 0.2766 (pttt) REVERT: T 255 LEU cc_start: 0.8906 (OUTLIER) cc_final: 0.8410 (mt) REVERT: V 115 ILE cc_start: 0.8865 (tp) cc_final: 0.8645 (tp) REVERT: V 326 LYS cc_start: 0.3856 (mmtp) cc_final: 0.2785 (pttt) REVERT: V 352 LYS cc_start: 0.5344 (mmtt) cc_final: 0.4933 (mmtp) REVERT: V 413 MET cc_start: 0.7913 (tpp) cc_final: 0.7650 (tpp) REVERT: V 417 GLU cc_start: 0.8204 (tp30) cc_final: 0.7992 (mm-30) REVERT: W 330 GLU cc_start: 0.8005 (tm-30) cc_final: 0.7749 (tm-30) REVERT: W 373 MET cc_start: 0.7187 (ptp) cc_final: 0.6852 (mtm) REVERT: Y 98 ASP cc_start: 0.7878 (p0) cc_final: 0.7667 (p0) REVERT: Y 326 LYS cc_start: 0.4221 (mmtt) cc_final: 0.3140 (ptpt) REVERT: Y 352 LYS cc_start: 0.4415 (mmtt) cc_final: 0.3612 (tptt) REVERT: 0 461 GLU cc_start: 0.7354 (OUTLIER) cc_final: 0.6657 (mt-10) REVERT: 1 326 LYS cc_start: 0.5600 (mmtt) cc_final: 0.4171 (pttt) REVERT: 1 352 LYS cc_start: 0.5269 (mmtt) cc_final: 0.4517 (mmtt) REVERT: 2 325 MET cc_start: 0.7639 (mmm) cc_final: 0.7401 (mmm) REVERT: 2 332 MET cc_start: 0.8263 (mmm) cc_final: 0.7977 (mmm) REVERT: 3 435 GLN cc_start: 0.6316 (tt0) cc_final: 0.6080 (tt0) REVERT: 4 24 TYR cc_start: 0.7427 (m-80) cc_final: 0.7178 (m-80) REVERT: 4 326 LYS cc_start: 0.5736 (mmtt) cc_final: 0.4415 (pttt) REVERT: 4 352 LYS cc_start: 0.5007 (mmtt) cc_final: 0.3927 (mmtt) REVERT: 5 302 MET cc_start: 0.8047 (mtt) cc_final: 0.7364 (mtt) REVERT: 7 313 MET cc_start: 0.8002 (mpp) cc_final: 0.7411 (mtm) REVERT: 7 326 LYS cc_start: 0.5643 (mmtt) cc_final: 0.3995 (pttt) REVERT: 7 352 LYS cc_start: 0.4823 (mmtt) cc_final: 0.4021 (mmtp) REVERT: 9 398 MET cc_start: 0.6658 (ttm) cc_final: 0.6400 (ttt) REVERT: 9 435 GLN cc_start: 0.6604 (tm-30) cc_final: 0.6138 (tt0) REVERT: a 326 LYS cc_start: 0.5248 (mmtp) cc_final: 0.4552 (mptt) REVERT: a 352 LYS cc_start: 0.5195 (mmtt) cc_final: 0.4095 (mmtp) REVERT: d 352 LYS cc_start: 0.4136 (mmtm) cc_final: 0.3283 (mmtt) REVERT: d 425 MET cc_start: 0.8387 (tpp) cc_final: 0.8038 (mmt) REVERT: e 331 GLN cc_start: 0.8313 (tp40) cc_final: 0.8093 (tp-100) outliers start: 252 outliers final: 199 residues processed: 1719 average time/residue: 0.9727 time to fit residues: 2871.4683 Evaluate side-chains 1667 residues out of total 11886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 202 poor density : 1465 time to evaluate : 9.270 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 ASN Chi-restraints excluded: chain A residue 150 THR Chi-restraints excluded: chain A residue 238 ILE Chi-restraints excluded: chain A residue 269 LEU Chi-restraints excluded: chain A residue 282 TYR Chi-restraints excluded: chain A residue 316 CYS Chi-restraints excluded: chain A residue 437 VAL Chi-restraints excluded: chain B residue 12 CYS Chi-restraints excluded: chain B residue 154 ILE Chi-restraints excluded: chain B residue 167 ASN Chi-restraints excluded: chain B residue 177 VAL Chi-restraints excluded: chain B residue 220 THR Chi-restraints excluded: chain B residue 241 CYS Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain P residue 436 TRP Chi-restraints excluded: chain P residue 448 GLN Chi-restraints excluded: chain C residue 18 ASN Chi-restraints excluded: chain C residue 33 ASP Chi-restraints excluded: chain C residue 88 HIS Chi-restraints excluded: chain C residue 116 ASP Chi-restraints excluded: chain C residue 178 SER Chi-restraints excluded: chain C residue 275 VAL Chi-restraints excluded: chain C residue 398 MET Chi-restraints excluded: chain D residue 50 ASN Chi-restraints excluded: chain D residue 101 ASN Chi-restraints excluded: chain D residue 130 ASP Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain D residue 201 THR Chi-restraints excluded: chain D residue 239 THR Chi-restraints excluded: chain D residue 242 LEU Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain E residue 390 LYS Chi-restraints excluded: chain F residue 4 CYS Chi-restraints excluded: chain F residue 50 ASN Chi-restraints excluded: chain F residue 130 THR Chi-restraints excluded: chain F residue 150 THR Chi-restraints excluded: chain F residue 316 CYS Chi-restraints excluded: chain F residue 391 LEU Chi-restraints excluded: chain G residue 12 CYS Chi-restraints excluded: chain G residue 131 CYS Chi-restraints excluded: chain G residue 241 CYS Chi-restraints excluded: chain H residue 380 ASN Chi-restraints excluded: chain H residue 463 LEU Chi-restraints excluded: chain I residue 50 ASN Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 178 SER Chi-restraints excluded: chain I residue 275 VAL Chi-restraints excluded: chain I residue 371 VAL Chi-restraints excluded: chain I residue 437 VAL Chi-restraints excluded: chain J residue 12 CYS Chi-restraints excluded: chain J residue 131 CYS Chi-restraints excluded: chain J residue 145 THR Chi-restraints excluded: chain J residue 177 VAL Chi-restraints excluded: chain J residue 209 LEU Chi-restraints excluded: chain J residue 346 TRP Chi-restraints excluded: chain J residue 350 ASN Chi-restraints excluded: chain J residue 436 GLN Chi-restraints excluded: chain K residue 463 LEU Chi-restraints excluded: chain L residue 50 ASN Chi-restraints excluded: chain L residue 150 THR Chi-restraints excluded: chain L residue 269 LEU Chi-restraints excluded: chain L residue 282 TYR Chi-restraints excluded: chain L residue 316 CYS Chi-restraints excluded: chain L residue 332 ILE Chi-restraints excluded: chain M residue 129 CYS Chi-restraints excluded: chain M residue 130 ASP Chi-restraints excluded: chain M residue 131 CYS Chi-restraints excluded: chain M residue 166 MET Chi-restraints excluded: chain M residue 167 ASN Chi-restraints excluded: chain M residue 241 CYS Chi-restraints excluded: chain M residue 249 ASN Chi-restraints excluded: chain N residue 460 THR Chi-restraints excluded: chain O residue 130 THR Chi-restraints excluded: chain O residue 150 THR Chi-restraints excluded: chain O residue 178 SER Chi-restraints excluded: chain O residue 190 THR Chi-restraints excluded: chain O residue 316 CYS Chi-restraints excluded: chain Q residue 12 CYS Chi-restraints excluded: chain Q residue 119 LEU Chi-restraints excluded: chain Q residue 129 CYS Chi-restraints excluded: chain Q residue 131 CYS Chi-restraints excluded: chain Q residue 167 ASN Chi-restraints excluded: chain Q residue 168 THR Chi-restraints excluded: chain Q residue 241 CYS Chi-restraints excluded: chain Q residue 255 LEU Chi-restraints excluded: chain R residue 463 LEU Chi-restraints excluded: chain S residue 50 ASN Chi-restraints excluded: chain S residue 150 THR Chi-restraints excluded: chain S residue 275 VAL Chi-restraints excluded: chain S residue 371 VAL Chi-restraints excluded: chain T residue 67 LEU Chi-restraints excluded: chain T residue 119 LEU Chi-restraints excluded: chain T residue 129 CYS Chi-restraints excluded: chain T residue 131 CYS Chi-restraints excluded: chain T residue 167 ASN Chi-restraints excluded: chain T residue 217 LEU Chi-restraints excluded: chain T residue 220 THR Chi-restraints excluded: chain T residue 241 CYS Chi-restraints excluded: chain T residue 255 LEU Chi-restraints excluded: chain T residue 428 LEU Chi-restraints excluded: chain U residue 368 PHE Chi-restraints excluded: chain V residue 15 GLN Chi-restraints excluded: chain V residue 50 ASN Chi-restraints excluded: chain V residue 130 THR Chi-restraints excluded: chain V residue 150 THR Chi-restraints excluded: chain V residue 313 MET Chi-restraints excluded: chain V residue 316 CYS Chi-restraints excluded: chain V residue 371 VAL Chi-restraints excluded: chain V residue 379 SER Chi-restraints excluded: chain W residue 131 CYS Chi-restraints excluded: chain W residue 189 LEU Chi-restraints excluded: chain W residue 220 THR Chi-restraints excluded: chain W residue 241 CYS Chi-restraints excluded: chain W residue 314 THR Chi-restraints excluded: chain W residue 346 TRP Chi-restraints excluded: chain W residue 391 ILE Chi-restraints excluded: chain W residue 405 LEU Chi-restraints excluded: chain Y residue 50 ASN Chi-restraints excluded: chain Y residue 130 THR Chi-restraints excluded: chain Y residue 150 THR Chi-restraints excluded: chain Y residue 190 THR Chi-restraints excluded: chain Y residue 194 THR Chi-restraints excluded: chain Y residue 282 TYR Chi-restraints excluded: chain Y residue 368 LEU Chi-restraints excluded: chain Y residue 371 VAL Chi-restraints excluded: chain Y residue 437 VAL Chi-restraints excluded: chain Z residue 12 CYS Chi-restraints excluded: chain Z residue 74 THR Chi-restraints excluded: chain Z residue 129 CYS Chi-restraints excluded: chain Z residue 131 CYS Chi-restraints excluded: chain Z residue 212 ILE Chi-restraints excluded: chain Z residue 220 THR Chi-restraints excluded: chain Z residue 381 SER Chi-restraints excluded: chain Z residue 405 LEU Chi-restraints excluded: chain 0 residue 461 GLU Chi-restraints excluded: chain 1 residue 26 LEU Chi-restraints excluded: chain 1 residue 50 ASN Chi-restraints excluded: chain 1 residue 150 THR Chi-restraints excluded: chain 1 residue 190 THR Chi-restraints excluded: chain 1 residue 220 GLU Chi-restraints excluded: chain 1 residue 282 TYR Chi-restraints excluded: chain 1 residue 371 VAL Chi-restraints excluded: chain 2 residue 131 CYS Chi-restraints excluded: chain 2 residue 170 SER Chi-restraints excluded: chain 2 residue 177 VAL Chi-restraints excluded: chain 2 residue 220 THR Chi-restraints excluded: chain 2 residue 241 CYS Chi-restraints excluded: chain 2 residue 305 CYS Chi-restraints excluded: chain 2 residue 314 THR Chi-restraints excluded: chain 2 residue 405 LEU Chi-restraints excluded: chain 3 residue 422 MET Chi-restraints excluded: chain 3 residue 463 LEU Chi-restraints excluded: chain 4 residue 50 ASN Chi-restraints excluded: chain 4 residue 130 THR Chi-restraints excluded: chain 4 residue 230 LEU Chi-restraints excluded: chain 4 residue 269 LEU Chi-restraints excluded: chain 4 residue 282 TYR Chi-restraints excluded: chain 4 residue 392 ASP Chi-restraints excluded: chain 5 residue 12 CYS Chi-restraints excluded: chain 5 residue 177 VAL Chi-restraints excluded: chain 5 residue 241 CYS Chi-restraints excluded: chain 5 residue 257 VAL Chi-restraints excluded: chain 5 residue 350 ASN Chi-restraints excluded: chain 6 residue 368 PHE Chi-restraints excluded: chain 6 residue 448 GLN Chi-restraints excluded: chain 6 residue 463 LEU Chi-restraints excluded: chain 7 residue 50 ASN Chi-restraints excluded: chain 7 residue 130 THR Chi-restraints excluded: chain 7 residue 257 THR Chi-restraints excluded: chain 7 residue 363 VAL Chi-restraints excluded: chain 7 residue 371 VAL Chi-restraints excluded: chain 7 residue 378 LEU Chi-restraints excluded: chain 8 residue 44 LEU Chi-restraints excluded: chain 8 residue 168 THR Chi-restraints excluded: chain 8 residue 241 CYS Chi-restraints excluded: chain a residue 50 ASN Chi-restraints excluded: chain a residue 130 THR Chi-restraints excluded: chain a residue 223 THR Chi-restraints excluded: chain a residue 238 ILE Chi-restraints excluded: chain a residue 275 VAL Chi-restraints excluded: chain a residue 391 LEU Chi-restraints excluded: chain a residue 437 VAL Chi-restraints excluded: chain b residue 119 LEU Chi-restraints excluded: chain b residue 131 CYS Chi-restraints excluded: chain b residue 153 LEU Chi-restraints excluded: chain c residue 438 MET Chi-restraints excluded: chain c residue 439 HIS Chi-restraints excluded: chain d residue 26 LEU Chi-restraints excluded: chain d residue 50 ASN Chi-restraints excluded: chain d residue 130 THR Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 282 TYR Chi-restraints excluded: chain d residue 316 CYS Chi-restraints excluded: chain d residue 363 VAL Chi-restraints excluded: chain d residue 429 GLU Chi-restraints excluded: chain d residue 437 VAL Chi-restraints excluded: chain e residue 12 CYS Chi-restraints excluded: chain e residue 119 LEU Chi-restraints excluded: chain e residue 138 THR Chi-restraints excluded: chain e residue 145 THR Chi-restraints excluded: chain e residue 177 VAL Chi-restraints excluded: chain f residue 463 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1372 random chunks: chunk 1202 optimal weight: 4.9990 chunk 1266 optimal weight: 10.0000 chunk 1155 optimal weight: 1.9990 chunk 1232 optimal weight: 6.9990 chunk 741 optimal weight: 5.9990 chunk 536 optimal weight: 0.0670 chunk 967 optimal weight: 2.9990 chunk 378 optimal weight: 5.9990 chunk 1113 optimal weight: 0.5980 chunk 1165 optimal weight: 9.9990 chunk 1227 optimal weight: 0.7980 overall best weight: 1.2922 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 206 ASN B 206 ASN ** B 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 133 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 331 GLN D 334 ASN ** E 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 11 GLN ** G 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 206 ASN ** H 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 380 ASN I 206 ASN ** I 356 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 50 ASN ** K 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 435 GLN L 342 GLN M 50 ASN ** M 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 384 ASN ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 384 ASN ** 0 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 384 ASN 3 426 GLN 6 435 GLN ** 7 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 133 GLN ** c 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 249 ASN ** f 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7477 moved from start: 0.5965 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 114072 Z= 0.190 Angle : 0.608 18.927 154602 Z= 0.297 Chirality : 0.041 0.295 16702 Planarity : 0.004 0.053 20076 Dihedral : 12.204 179.530 15722 Min Nonbonded Distance : 1.919 Molprobity Statistics. All-atom Clashscore : 11.86 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.53 % Favored : 96.41 % Rotamer: Outliers : 2.02 % Allowed : 16.34 % Favored : 81.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.32 (0.07), residues: 13720 helix: 1.59 (0.06), residues: 7014 sheet: 0.78 (0.12), residues: 1890 loop : -0.03 (0.10), residues: 4816 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.001 TRP C 21 HIS 0.012 0.001 HIS K 439 PHE 0.028 0.001 PHE T 169 TYR 0.031 0.001 TYR S 24 ARG 0.012 0.000 ARG H 445 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27440 Ramachandran restraints generated. 13720 Oldfield, 0 Emsley, 13720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27440 Ramachandran restraints generated. 13720 Oldfield, 0 Emsley, 13720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1826 residues out of total 11886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 240 poor density : 1586 time to evaluate : 9.715 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 302 MET cc_start: 0.8062 (mmm) cc_final: 0.7845 (mmm) REVERT: A 326 LYS cc_start: 0.5839 (mmtt) cc_final: 0.4488 (pttt) REVERT: A 352 LYS cc_start: 0.5183 (mmtt) cc_final: 0.4031 (mmtm) REVERT: A 377 MET cc_start: 0.7526 (tmm) cc_final: 0.7304 (tmm) REVERT: A 425 MET cc_start: 0.8820 (mmm) cc_final: 0.8565 (tpp) REVERT: B 75 MET cc_start: 0.7961 (pmm) cc_final: 0.7652 (mpp) REVERT: B 346 TRP cc_start: 0.6539 (m100) cc_final: 0.6338 (m100) REVERT: C 352 LYS cc_start: 0.4631 (mmtm) cc_final: 0.4191 (mmtm) REVERT: D 259 MET cc_start: 0.7550 (mmm) cc_final: 0.7121 (mmp) REVERT: D 295 MET cc_start: 0.8802 (tpp) cc_final: 0.8309 (mmt) REVERT: F 11 GLN cc_start: 0.7274 (OUTLIER) cc_final: 0.6155 (tp-100) REVERT: F 24 TYR cc_start: 0.7635 (m-80) cc_final: 0.7316 (m-80) REVERT: F 326 LYS cc_start: 0.6273 (mmtt) cc_final: 0.5392 (mmtm) REVERT: F 352 LYS cc_start: 0.5623 (mmtt) cc_final: 0.5045 (mmtt) REVERT: F 377 MET cc_start: 0.7887 (tmm) cc_final: 0.7463 (tmm) REVERT: F 425 MET cc_start: 0.8392 (tpp) cc_final: 0.8019 (mmt) REVERT: G 205 ASP cc_start: 0.6455 (t70) cc_final: 0.6033 (t0) REVERT: G 302 MET cc_start: 0.7705 (mtp) cc_final: 0.7266 (mtt) REVERT: H 380 ASN cc_start: 0.8120 (OUTLIER) cc_final: 0.7813 (p0) REVERT: I 352 LYS cc_start: 0.5521 (mmtt) cc_final: 0.4869 (mmtm) REVERT: J 295 MET cc_start: 0.8903 (tpp) cc_final: 0.8659 (mmt) REVERT: L 24 TYR cc_start: 0.7680 (m-80) cc_final: 0.7334 (m-80) REVERT: L 326 LYS cc_start: 0.5150 (mmtp) cc_final: 0.4471 (mmtt) REVERT: L 352 LYS cc_start: 0.4756 (mmtp) cc_final: 0.3827 (mmtm) REVERT: M 302 MET cc_start: 0.7742 (mtt) cc_final: 0.7419 (mtt) REVERT: O 352 LYS cc_start: 0.5150 (mmtp) cc_final: 0.3998 (mmtt) REVERT: Q 1 MET cc_start: 0.6227 (mmp) cc_final: 0.6008 (mmm) REVERT: Q 259 MET cc_start: 0.6793 (mmm) cc_final: 0.6553 (mmm) REVERT: S 326 LYS cc_start: 0.4026 (mmtp) cc_final: 0.3516 (mmtt) REVERT: T 255 LEU cc_start: 0.8827 (OUTLIER) cc_final: 0.8503 (mt) REVERT: T 295 MET cc_start: 0.8903 (tpp) cc_final: 0.8514 (mmt) REVERT: V 115 ILE cc_start: 0.8860 (tp) cc_final: 0.8625 (tp) REVERT: V 326 LYS cc_start: 0.3928 (mmtp) cc_final: 0.2867 (pttt) REVERT: V 352 LYS cc_start: 0.5354 (mmtt) cc_final: 0.4929 (mmtp) REVERT: V 417 GLU cc_start: 0.8184 (tp30) cc_final: 0.7979 (mm-30) REVERT: W 373 MET cc_start: 0.7177 (ptp) cc_final: 0.6788 (mtm) REVERT: X 392 ARG cc_start: 0.6277 (ttp-170) cc_final: 0.5971 (ttp-170) REVERT: Y 326 LYS cc_start: 0.4189 (mmtt) cc_final: 0.3144 (ptpt) REVERT: Y 352 LYS cc_start: 0.4502 (mmtt) cc_final: 0.3854 (tptt) REVERT: 0 435 GLN cc_start: 0.6126 (tt0) cc_final: 0.5845 (tt0) REVERT: 0 461 GLU cc_start: 0.7325 (OUTLIER) cc_final: 0.6646 (mt-10) REVERT: 1 326 LYS cc_start: 0.5539 (mmtt) cc_final: 0.4266 (ptpt) REVERT: 1 352 LYS cc_start: 0.5140 (mmtt) cc_final: 0.4345 (mmtt) REVERT: 4 24 TYR cc_start: 0.7394 (m-80) cc_final: 0.7154 (m-80) REVERT: 4 326 LYS cc_start: 0.5608 (mmtt) cc_final: 0.4356 (pttt) REVERT: 4 352 LYS cc_start: 0.4880 (mmtt) cc_final: 0.3810 (mmtt) REVERT: 5 295 MET cc_start: 0.8749 (OUTLIER) cc_final: 0.8473 (mtt) REVERT: 5 302 MET cc_start: 0.8054 (mtt) cc_final: 0.7349 (mtt) REVERT: 7 326 LYS cc_start: 0.5624 (mmtt) cc_final: 0.4086 (ptpt) REVERT: 7 352 LYS cc_start: 0.4800 (mmtt) cc_final: 0.3900 (mmtp) REVERT: a 326 LYS cc_start: 0.5369 (mmtp) cc_final: 0.4972 (mmtt) REVERT: a 352 LYS cc_start: 0.5491 (mmtt) cc_final: 0.4808 (mmtt) REVERT: d 352 LYS cc_start: 0.4120 (mmtm) cc_final: 0.3381 (mmtt) REVERT: d 425 MET cc_start: 0.8304 (tpp) cc_final: 0.8084 (mmt) REVERT: e 295 MET cc_start: 0.8809 (mmm) cc_final: 0.8519 (mtp) REVERT: e 331 GLN cc_start: 0.8293 (tp40) cc_final: 0.8050 (tp-100) outliers start: 240 outliers final: 197 residues processed: 1738 average time/residue: 0.9421 time to fit residues: 2808.1791 Evaluate side-chains 1688 residues out of total 11886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 202 poor density : 1486 time to evaluate : 9.175 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 ASN Chi-restraints excluded: chain A residue 150 THR Chi-restraints excluded: chain A residue 238 ILE Chi-restraints excluded: chain A residue 269 LEU Chi-restraints excluded: chain A residue 282 TYR Chi-restraints excluded: chain A residue 316 CYS Chi-restraints excluded: chain A residue 437 VAL Chi-restraints excluded: chain B residue 12 CYS Chi-restraints excluded: chain B residue 167 ASN Chi-restraints excluded: chain B residue 177 VAL Chi-restraints excluded: chain B residue 241 CYS Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain P residue 448 GLN Chi-restraints excluded: chain C residue 18 ASN Chi-restraints excluded: chain C residue 33 ASP Chi-restraints excluded: chain C residue 88 HIS Chi-restraints excluded: chain C residue 116 ASP Chi-restraints excluded: chain C residue 178 SER Chi-restraints excluded: chain C residue 238 ILE Chi-restraints excluded: chain C residue 275 VAL Chi-restraints excluded: chain C residue 327 ASP Chi-restraints excluded: chain C residue 398 MET Chi-restraints excluded: chain D residue 50 ASN Chi-restraints excluded: chain D residue 101 ASN Chi-restraints excluded: chain D residue 169 PHE Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain D residue 201 THR Chi-restraints excluded: chain D residue 239 THR Chi-restraints excluded: chain D residue 242 LEU Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain E residue 376 ASN Chi-restraints excluded: chain E residue 390 LYS Chi-restraints excluded: chain F residue 4 CYS Chi-restraints excluded: chain F residue 11 GLN Chi-restraints excluded: chain F residue 50 ASN Chi-restraints excluded: chain F residue 130 THR Chi-restraints excluded: chain F residue 150 THR Chi-restraints excluded: chain F residue 269 LEU Chi-restraints excluded: chain F residue 316 CYS Chi-restraints excluded: chain F residue 391 LEU Chi-restraints excluded: chain G residue 12 CYS Chi-restraints excluded: chain G residue 131 CYS Chi-restraints excluded: chain G residue 241 CYS Chi-restraints excluded: chain H residue 380 ASN Chi-restraints excluded: chain H residue 391 GLN Chi-restraints excluded: chain I residue 50 ASN Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 178 SER Chi-restraints excluded: chain I residue 223 THR Chi-restraints excluded: chain I residue 275 VAL Chi-restraints excluded: chain I residue 371 VAL Chi-restraints excluded: chain I residue 437 VAL Chi-restraints excluded: chain J residue 177 VAL Chi-restraints excluded: chain J residue 346 TRP Chi-restraints excluded: chain J residue 436 GLN Chi-restraints excluded: chain K residue 411 GLU Chi-restraints excluded: chain K residue 463 LEU Chi-restraints excluded: chain L residue 50 ASN Chi-restraints excluded: chain L residue 150 THR Chi-restraints excluded: chain L residue 269 LEU Chi-restraints excluded: chain L residue 282 TYR Chi-restraints excluded: chain L residue 316 CYS Chi-restraints excluded: chain L residue 332 ILE Chi-restraints excluded: chain M residue 129 CYS Chi-restraints excluded: chain M residue 130 ASP Chi-restraints excluded: chain M residue 131 CYS Chi-restraints excluded: chain M residue 167 ASN Chi-restraints excluded: chain M residue 241 CYS Chi-restraints excluded: chain M residue 249 ASN Chi-restraints excluded: chain N residue 460 THR Chi-restraints excluded: chain O residue 130 THR Chi-restraints excluded: chain O residue 150 THR Chi-restraints excluded: chain O residue 178 SER Chi-restraints excluded: chain O residue 190 THR Chi-restraints excluded: chain O residue 316 CYS Chi-restraints excluded: chain Q residue 12 CYS Chi-restraints excluded: chain Q residue 119 LEU Chi-restraints excluded: chain Q residue 129 CYS Chi-restraints excluded: chain Q residue 131 CYS Chi-restraints excluded: chain Q residue 167 ASN Chi-restraints excluded: chain Q residue 168 THR Chi-restraints excluded: chain Q residue 220 THR Chi-restraints excluded: chain Q residue 241 CYS Chi-restraints excluded: chain Q residue 350 ASN Chi-restraints excluded: chain R residue 463 LEU Chi-restraints excluded: chain S residue 145 THR Chi-restraints excluded: chain S residue 150 THR Chi-restraints excluded: chain S residue 275 VAL Chi-restraints excluded: chain S residue 371 VAL Chi-restraints excluded: chain S residue 392 ASP Chi-restraints excluded: chain T residue 67 LEU Chi-restraints excluded: chain T residue 119 LEU Chi-restraints excluded: chain T residue 131 CYS Chi-restraints excluded: chain T residue 145 THR Chi-restraints excluded: chain T residue 167 ASN Chi-restraints excluded: chain T residue 217 LEU Chi-restraints excluded: chain T residue 220 THR Chi-restraints excluded: chain T residue 241 CYS Chi-restraints excluded: chain T residue 255 LEU Chi-restraints excluded: chain U residue 368 PHE Chi-restraints excluded: chain V residue 50 ASN Chi-restraints excluded: chain V residue 130 THR Chi-restraints excluded: chain V residue 150 THR Chi-restraints excluded: chain V residue 313 MET Chi-restraints excluded: chain V residue 316 CYS Chi-restraints excluded: chain V residue 371 VAL Chi-restraints excluded: chain V residue 379 SER Chi-restraints excluded: chain W residue 131 CYS Chi-restraints excluded: chain W residue 153 LEU Chi-restraints excluded: chain W residue 157 ILE Chi-restraints excluded: chain W residue 172 VAL Chi-restraints excluded: chain W residue 220 THR Chi-restraints excluded: chain W residue 241 CYS Chi-restraints excluded: chain W residue 314 THR Chi-restraints excluded: chain W residue 346 TRP Chi-restraints excluded: chain W residue 405 LEU Chi-restraints excluded: chain Y residue 50 ASN Chi-restraints excluded: chain Y residue 130 THR Chi-restraints excluded: chain Y residue 150 THR Chi-restraints excluded: chain Y residue 190 THR Chi-restraints excluded: chain Y residue 194 THR Chi-restraints excluded: chain Y residue 282 TYR Chi-restraints excluded: chain Y residue 368 LEU Chi-restraints excluded: chain Y residue 371 VAL Chi-restraints excluded: chain Y residue 435 VAL Chi-restraints excluded: chain Y residue 437 VAL Chi-restraints excluded: chain Z residue 74 THR Chi-restraints excluded: chain Z residue 129 CYS Chi-restraints excluded: chain Z residue 131 CYS Chi-restraints excluded: chain Z residue 212 ILE Chi-restraints excluded: chain Z residue 220 THR Chi-restraints excluded: chain Z residue 381 SER Chi-restraints excluded: chain Z residue 405 LEU Chi-restraints excluded: chain 0 residue 461 GLU Chi-restraints excluded: chain 1 residue 26 LEU Chi-restraints excluded: chain 1 residue 50 ASN Chi-restraints excluded: chain 1 residue 150 THR Chi-restraints excluded: chain 1 residue 190 THR Chi-restraints excluded: chain 1 residue 220 GLU Chi-restraints excluded: chain 1 residue 282 TYR Chi-restraints excluded: chain 1 residue 371 VAL Chi-restraints excluded: chain 2 residue 131 CYS Chi-restraints excluded: chain 2 residue 177 VAL Chi-restraints excluded: chain 2 residue 241 CYS Chi-restraints excluded: chain 2 residue 314 THR Chi-restraints excluded: chain 2 residue 405 LEU Chi-restraints excluded: chain 3 residue 463 LEU Chi-restraints excluded: chain 4 residue 50 ASN Chi-restraints excluded: chain 4 residue 130 THR Chi-restraints excluded: chain 4 residue 230 LEU Chi-restraints excluded: chain 4 residue 269 LEU Chi-restraints excluded: chain 4 residue 282 TYR Chi-restraints excluded: chain 4 residue 392 ASP Chi-restraints excluded: chain 5 residue 12 CYS Chi-restraints excluded: chain 5 residue 177 VAL Chi-restraints excluded: chain 5 residue 241 CYS Chi-restraints excluded: chain 5 residue 257 VAL Chi-restraints excluded: chain 5 residue 295 MET Chi-restraints excluded: chain 5 residue 350 ASN Chi-restraints excluded: chain 6 residue 368 PHE Chi-restraints excluded: chain 6 residue 448 GLN Chi-restraints excluded: chain 6 residue 463 LEU Chi-restraints excluded: chain 7 residue 50 ASN Chi-restraints excluded: chain 7 residue 130 THR Chi-restraints excluded: chain 7 residue 257 THR Chi-restraints excluded: chain 7 residue 316 CYS Chi-restraints excluded: chain 7 residue 363 VAL Chi-restraints excluded: chain 7 residue 371 VAL Chi-restraints excluded: chain 7 residue 378 LEU Chi-restraints excluded: chain 8 residue 44 LEU Chi-restraints excluded: chain 8 residue 168 THR Chi-restraints excluded: chain 8 residue 241 CYS Chi-restraints excluded: chain 8 residue 323 MET Chi-restraints excluded: chain 9 residue 463 LEU Chi-restraints excluded: chain a residue 130 THR Chi-restraints excluded: chain a residue 190 THR Chi-restraints excluded: chain a residue 223 THR Chi-restraints excluded: chain a residue 238 ILE Chi-restraints excluded: chain a residue 275 VAL Chi-restraints excluded: chain a residue 391 LEU Chi-restraints excluded: chain a residue 437 VAL Chi-restraints excluded: chain b residue 12 CYS Chi-restraints excluded: chain b residue 119 LEU Chi-restraints excluded: chain b residue 131 CYS Chi-restraints excluded: chain b residue 153 LEU Chi-restraints excluded: chain b residue 235 MET Chi-restraints excluded: chain d residue 4 CYS Chi-restraints excluded: chain d residue 26 LEU Chi-restraints excluded: chain d residue 50 ASN Chi-restraints excluded: chain d residue 130 THR Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 190 THR Chi-restraints excluded: chain d residue 282 TYR Chi-restraints excluded: chain d residue 316 CYS Chi-restraints excluded: chain d residue 363 VAL Chi-restraints excluded: chain d residue 429 GLU Chi-restraints excluded: chain d residue 437 VAL Chi-restraints excluded: chain e residue 119 LEU Chi-restraints excluded: chain e residue 138 THR Chi-restraints excluded: chain e residue 145 THR Chi-restraints excluded: chain e residue 177 VAL Chi-restraints excluded: chain f residue 463 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1372 random chunks: chunk 809 optimal weight: 0.4980 chunk 1303 optimal weight: 3.9990 chunk 795 optimal weight: 5.9990 chunk 618 optimal weight: 1.9990 chunk 905 optimal weight: 6.9990 chunk 1366 optimal weight: 0.0470 chunk 1258 optimal weight: 8.9990 chunk 1088 optimal weight: 0.9980 chunk 113 optimal weight: 2.9990 chunk 840 optimal weight: 2.9990 chunk 667 optimal weight: 4.9990 overall best weight: 1.3082 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 206 ASN B 206 ASN ** B 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 133 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 334 ASN ** E 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 206 ASN ** H 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 356 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 50 ASN J 206 ASN ** K 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 384 ASN ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 50 ASN U 435 GLN ** U 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 336 GLN X 384 ASN ** 0 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 435 GLN ** 9 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 133 GLN ** c 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 206 ASN e 249 ASN ** f 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7473 moved from start: 0.6072 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 114072 Z= 0.192 Angle : 0.621 18.659 154602 Z= 0.302 Chirality : 0.041 0.306 16702 Planarity : 0.004 0.055 20076 Dihedral : 12.138 179.685 15722 Min Nonbonded Distance : 1.927 Molprobity Statistics. All-atom Clashscore : 11.94 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.58 % Favored : 96.37 % Rotamer: Outliers : 1.79 % Allowed : 16.97 % Favored : 81.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.32 (0.07), residues: 13720 helix: 1.59 (0.06), residues: 7014 sheet: 0.77 (0.12), residues: 1890 loop : -0.04 (0.10), residues: 4816 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.001 TRP C 21 HIS 0.013 0.001 HIS K 439 PHE 0.032 0.001 PHE Q 169 TYR 0.019 0.001 TYR e 202 ARG 0.011 0.000 ARG H 445 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27440 Ramachandran restraints generated. 13720 Oldfield, 0 Emsley, 13720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27440 Ramachandran restraints generated. 13720 Oldfield, 0 Emsley, 13720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1789 residues out of total 11886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 213 poor density : 1576 time to evaluate : 9.300 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.7250 (tpt) cc_final: 0.6895 (tpt) REVERT: A 302 MET cc_start: 0.7984 (mmm) cc_final: 0.7776 (mmm) REVERT: A 326 LYS cc_start: 0.5825 (mmtt) cc_final: 0.4517 (pttt) REVERT: A 352 LYS cc_start: 0.5177 (mmtt) cc_final: 0.4488 (mmtm) REVERT: A 377 MET cc_start: 0.7526 (tmm) cc_final: 0.7287 (tmm) REVERT: C 352 LYS cc_start: 0.4568 (mmtm) cc_final: 0.3347 (mmtt) REVERT: D 259 MET cc_start: 0.7529 (mmm) cc_final: 0.7092 (mmp) REVERT: D 295 MET cc_start: 0.8908 (tpp) cc_final: 0.8432 (mmt) REVERT: F 24 TYR cc_start: 0.7657 (m-80) cc_final: 0.7315 (m-80) REVERT: F 326 LYS cc_start: 0.6307 (mmtt) cc_final: 0.5449 (mmtm) REVERT: F 352 LYS cc_start: 0.5600 (mmtt) cc_final: 0.4740 (mmtp) REVERT: F 377 MET cc_start: 0.7895 (tmm) cc_final: 0.7475 (tmm) REVERT: F 425 MET cc_start: 0.8400 (tpp) cc_final: 0.8044 (mmt) REVERT: G 205 ASP cc_start: 0.6425 (t70) cc_final: 0.6030 (t0) REVERT: G 302 MET cc_start: 0.7776 (mtp) cc_final: 0.7313 (mtt) REVERT: I 352 LYS cc_start: 0.5531 (mmtt) cc_final: 0.4882 (mmtm) REVERT: J 295 MET cc_start: 0.8922 (tpp) cc_final: 0.8684 (mmt) REVERT: L 24 TYR cc_start: 0.7677 (m-80) cc_final: 0.7367 (m-80) REVERT: L 326 LYS cc_start: 0.5151 (mmtp) cc_final: 0.4646 (mmtm) REVERT: L 352 LYS cc_start: 0.4741 (mmtp) cc_final: 0.4200 (mmtp) REVERT: M 259 MET cc_start: 0.7271 (mmp) cc_final: 0.7051 (mmp) REVERT: M 302 MET cc_start: 0.7710 (mtt) cc_final: 0.7385 (mtt) REVERT: O 352 LYS cc_start: 0.5158 (mmtp) cc_final: 0.4024 (mmtt) REVERT: S 326 LYS cc_start: 0.4090 (mmtp) cc_final: 0.3067 (pttt) REVERT: T 255 LEU cc_start: 0.8835 (OUTLIER) cc_final: 0.8526 (mt) REVERT: T 295 MET cc_start: 0.8916 (tpp) cc_final: 0.8538 (mmt) REVERT: V 115 ILE cc_start: 0.8863 (tp) cc_final: 0.8654 (tp) REVERT: V 326 LYS cc_start: 0.4185 (mmtp) cc_final: 0.3057 (pttt) REVERT: V 352 LYS cc_start: 0.5483 (mmtt) cc_final: 0.4992 (mmtp) REVERT: V 377 MET cc_start: 0.7758 (tmm) cc_final: 0.7414 (tmm) REVERT: V 417 GLU cc_start: 0.8179 (tp30) cc_final: 0.7952 (mm-30) REVERT: W 373 MET cc_start: 0.7161 (ptp) cc_final: 0.6753 (mtm) REVERT: Y 326 LYS cc_start: 0.4186 (mmtt) cc_final: 0.3048 (ptpp) REVERT: Y 352 LYS cc_start: 0.4673 (mmtt) cc_final: 0.3979 (tptt) REVERT: 0 435 GLN cc_start: 0.6102 (tt0) cc_final: 0.5833 (tt0) REVERT: 0 461 GLU cc_start: 0.7261 (OUTLIER) cc_final: 0.6621 (mt-10) REVERT: 1 326 LYS cc_start: 0.5618 (mmtt) cc_final: 0.4315 (ptpt) REVERT: 1 352 LYS cc_start: 0.5138 (mmtt) cc_final: 0.3449 (mmtt) REVERT: 4 24 TYR cc_start: 0.7382 (m-80) cc_final: 0.7137 (m-80) REVERT: 4 326 LYS cc_start: 0.5595 (mmtt) cc_final: 0.4277 (ptpt) REVERT: 4 352 LYS cc_start: 0.5290 (mmtt) cc_final: 0.4163 (mmtt) REVERT: 5 295 MET cc_start: 0.8641 (OUTLIER) cc_final: 0.8398 (mtt) REVERT: 5 302 MET cc_start: 0.8100 (mtt) cc_final: 0.7432 (mtt) REVERT: 7 326 LYS cc_start: 0.5720 (mmtt) cc_final: 0.4170 (pttt) REVERT: 7 352 LYS cc_start: 0.4789 (mmtt) cc_final: 0.3979 (mmtp) REVERT: a 326 LYS cc_start: 0.5368 (mmtp) cc_final: 0.4975 (mmtt) REVERT: a 352 LYS cc_start: 0.5549 (mmtt) cc_final: 0.4875 (mmtt) REVERT: d 352 LYS cc_start: 0.4068 (mmtm) cc_final: 0.3545 (mmtt) outliers start: 213 outliers final: 194 residues processed: 1710 average time/residue: 1.0073 time to fit residues: 2966.5977 Evaluate side-chains 1671 residues out of total 11886 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 197 poor density : 1474 time to evaluate : 9.417 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 ASN Chi-restraints excluded: chain A residue 150 THR Chi-restraints excluded: chain A residue 238 ILE Chi-restraints excluded: chain A residue 282 TYR Chi-restraints excluded: chain A residue 316 CYS Chi-restraints excluded: chain A residue 437 VAL Chi-restraints excluded: chain B residue 12 CYS Chi-restraints excluded: chain B residue 167 ASN Chi-restraints excluded: chain B residue 177 VAL Chi-restraints excluded: chain B residue 241 CYS Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain P residue 448 GLN Chi-restraints excluded: chain C residue 18 ASN Chi-restraints excluded: chain C residue 33 ASP Chi-restraints excluded: chain C residue 88 HIS Chi-restraints excluded: chain C residue 116 ASP Chi-restraints excluded: chain C residue 178 SER Chi-restraints excluded: chain C residue 223 THR Chi-restraints excluded: chain C residue 238 ILE Chi-restraints excluded: chain C residue 275 VAL Chi-restraints excluded: chain C residue 327 ASP Chi-restraints excluded: chain C residue 398 MET Chi-restraints excluded: chain D residue 50 ASN Chi-restraints excluded: chain D residue 101 ASN Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain D residue 201 THR Chi-restraints excluded: chain D residue 239 THR Chi-restraints excluded: chain D residue 242 LEU Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain E residue 376 ASN Chi-restraints excluded: chain E residue 390 LYS Chi-restraints excluded: chain F residue 4 CYS Chi-restraints excluded: chain F residue 130 THR Chi-restraints excluded: chain F residue 150 THR Chi-restraints excluded: chain F residue 316 CYS Chi-restraints excluded: chain F residue 391 LEU Chi-restraints excluded: chain G residue 12 CYS Chi-restraints excluded: chain G residue 131 CYS Chi-restraints excluded: chain G residue 241 CYS Chi-restraints excluded: chain H residue 463 LEU Chi-restraints excluded: chain I residue 50 ASN Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 178 SER Chi-restraints excluded: chain I residue 223 THR Chi-restraints excluded: chain I residue 275 VAL Chi-restraints excluded: chain I residue 371 VAL Chi-restraints excluded: chain I residue 437 VAL Chi-restraints excluded: chain J residue 131 CYS Chi-restraints excluded: chain J residue 145 THR Chi-restraints excluded: chain J residue 177 VAL Chi-restraints excluded: chain J residue 346 TRP Chi-restraints excluded: chain J residue 350 ASN Chi-restraints excluded: chain J residue 436 GLN Chi-restraints excluded: chain K residue 411 GLU Chi-restraints excluded: chain K residue 434 GLU Chi-restraints excluded: chain K residue 463 LEU Chi-restraints excluded: chain L residue 269 LEU Chi-restraints excluded: chain L residue 282 TYR Chi-restraints excluded: chain L residue 316 CYS Chi-restraints excluded: chain L residue 332 ILE Chi-restraints excluded: chain M residue 129 CYS Chi-restraints excluded: chain M residue 130 ASP Chi-restraints excluded: chain M residue 131 CYS Chi-restraints excluded: chain M residue 241 CYS Chi-restraints excluded: chain M residue 249 ASN Chi-restraints excluded: chain M residue 301 MET Chi-restraints excluded: chain N residue 362 TRP Chi-restraints excluded: chain N residue 460 THR Chi-restraints excluded: chain O residue 130 THR Chi-restraints excluded: chain O residue 178 SER Chi-restraints excluded: chain O residue 190 THR Chi-restraints excluded: chain O residue 316 CYS Chi-restraints excluded: chain Q residue 12 CYS Chi-restraints excluded: chain Q residue 119 LEU Chi-restraints excluded: chain Q residue 129 CYS Chi-restraints excluded: chain Q residue 131 CYS Chi-restraints excluded: chain Q residue 167 ASN Chi-restraints excluded: chain Q residue 168 THR Chi-restraints excluded: chain Q residue 220 THR Chi-restraints excluded: chain Q residue 241 CYS Chi-restraints excluded: chain Q residue 255 LEU Chi-restraints excluded: chain Q residue 350 ASN Chi-restraints excluded: chain R residue 463 LEU Chi-restraints excluded: chain S residue 150 THR Chi-restraints excluded: chain S residue 275 VAL Chi-restraints excluded: chain S residue 371 VAL Chi-restraints excluded: chain S residue 392 ASP Chi-restraints excluded: chain T residue 67 LEU Chi-restraints excluded: chain T residue 119 LEU Chi-restraints excluded: chain T residue 129 CYS Chi-restraints excluded: chain T residue 131 CYS Chi-restraints excluded: chain T residue 145 THR Chi-restraints excluded: chain T residue 167 ASN Chi-restraints excluded: chain T residue 217 LEU Chi-restraints excluded: chain T residue 220 THR Chi-restraints excluded: chain T residue 241 CYS Chi-restraints excluded: chain T residue 255 LEU Chi-restraints excluded: chain U residue 368 PHE Chi-restraints excluded: chain V residue 50 ASN Chi-restraints excluded: chain V residue 130 THR Chi-restraints excluded: chain V residue 150 THR Chi-restraints excluded: chain V residue 313 MET Chi-restraints excluded: chain V residue 316 CYS Chi-restraints excluded: chain V residue 371 VAL Chi-restraints excluded: chain W residue 131 CYS Chi-restraints excluded: chain W residue 153 LEU Chi-restraints excluded: chain W residue 157 ILE Chi-restraints excluded: chain W residue 172 VAL Chi-restraints excluded: chain W residue 189 LEU Chi-restraints excluded: chain W residue 220 THR Chi-restraints excluded: chain W residue 241 CYS Chi-restraints excluded: chain W residue 314 THR Chi-restraints excluded: chain W residue 346 TRP Chi-restraints excluded: chain W residue 405 LEU Chi-restraints excluded: chain Y residue 50 ASN Chi-restraints excluded: chain Y residue 130 THR Chi-restraints excluded: chain Y residue 150 THR Chi-restraints excluded: chain Y residue 154 MET Chi-restraints excluded: chain Y residue 190 THR Chi-restraints excluded: chain Y residue 194 THR Chi-restraints excluded: chain Y residue 282 TYR Chi-restraints excluded: chain Y residue 368 LEU Chi-restraints excluded: chain Y residue 371 VAL Chi-restraints excluded: chain Y residue 435 VAL Chi-restraints excluded: chain Y residue 437 VAL Chi-restraints excluded: chain Z residue 74 THR Chi-restraints excluded: chain Z residue 129 CYS Chi-restraints excluded: chain Z residue 131 CYS Chi-restraints excluded: chain Z residue 212 ILE Chi-restraints excluded: chain Z residue 220 THR Chi-restraints excluded: chain Z residue 381 SER Chi-restraints excluded: chain Z residue 405 LEU Chi-restraints excluded: chain 0 residue 461 GLU Chi-restraints excluded: chain 1 residue 26 LEU Chi-restraints excluded: chain 1 residue 50 ASN Chi-restraints excluded: chain 1 residue 190 THR Chi-restraints excluded: chain 1 residue 220 GLU Chi-restraints excluded: chain 1 residue 282 TYR Chi-restraints excluded: chain 1 residue 371 VAL Chi-restraints excluded: chain 2 residue 131 CYS Chi-restraints excluded: chain 2 residue 177 VAL Chi-restraints excluded: chain 2 residue 235 MET Chi-restraints excluded: chain 2 residue 241 CYS Chi-restraints excluded: chain 2 residue 314 THR Chi-restraints excluded: chain 2 residue 405 LEU Chi-restraints excluded: chain 3 residue 463 LEU Chi-restraints excluded: chain 4 residue 50 ASN Chi-restraints excluded: chain 4 residue 130 THR Chi-restraints excluded: chain 4 residue 230 LEU Chi-restraints excluded: chain 4 residue 269 LEU Chi-restraints excluded: chain 4 residue 282 TYR Chi-restraints excluded: chain 4 residue 392 ASP Chi-restraints excluded: chain 5 residue 12 CYS Chi-restraints excluded: chain 5 residue 177 VAL Chi-restraints excluded: chain 5 residue 241 CYS Chi-restraints excluded: chain 5 residue 257 VAL Chi-restraints excluded: chain 5 residue 295 MET Chi-restraints excluded: chain 5 residue 350 ASN Chi-restraints excluded: chain 6 residue 368 PHE Chi-restraints excluded: chain 6 residue 463 LEU Chi-restraints excluded: chain 7 residue 50 ASN Chi-restraints excluded: chain 7 residue 130 THR Chi-restraints excluded: chain 7 residue 257 THR Chi-restraints excluded: chain 7 residue 316 CYS Chi-restraints excluded: chain 7 residue 363 VAL Chi-restraints excluded: chain 7 residue 371 VAL Chi-restraints excluded: chain 8 residue 44 LEU Chi-restraints excluded: chain 8 residue 168 THR Chi-restraints excluded: chain 8 residue 241 CYS Chi-restraints excluded: chain 9 residue 463 LEU Chi-restraints excluded: chain a residue 130 THR Chi-restraints excluded: chain a residue 133 GLN Chi-restraints excluded: chain a residue 223 THR Chi-restraints excluded: chain a residue 238 ILE Chi-restraints excluded: chain a residue 275 VAL Chi-restraints excluded: chain a residue 391 LEU Chi-restraints excluded: chain a residue 437 VAL Chi-restraints excluded: chain b residue 12 CYS Chi-restraints excluded: chain b residue 131 CYS Chi-restraints excluded: chain b residue 153 LEU Chi-restraints excluded: chain b residue 235 MET Chi-restraints excluded: chain d residue 4 CYS Chi-restraints excluded: chain d residue 26 LEU Chi-restraints excluded: chain d residue 50 ASN Chi-restraints excluded: chain d residue 130 THR Chi-restraints excluded: chain d residue 190 THR Chi-restraints excluded: chain d residue 282 TYR Chi-restraints excluded: chain d residue 344 VAL Chi-restraints excluded: chain d residue 363 VAL Chi-restraints excluded: chain d residue 429 GLU Chi-restraints excluded: chain d residue 437 VAL Chi-restraints excluded: chain e residue 12 CYS Chi-restraints excluded: chain e residue 119 LEU Chi-restraints excluded: chain e residue 138 THR Chi-restraints excluded: chain e residue 145 THR Chi-restraints excluded: chain e residue 177 VAL Chi-restraints excluded: chain f residue 463 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1372 random chunks: chunk 864 optimal weight: 0.8980 chunk 1159 optimal weight: 4.9990 chunk 333 optimal weight: 4.9990 chunk 1003 optimal weight: 1.9990 chunk 160 optimal weight: 10.0000 chunk 302 optimal weight: 8.9990 chunk 1090 optimal weight: 5.9990 chunk 456 optimal weight: 20.0000 chunk 1119 optimal weight: 1.9990 chunk 138 optimal weight: 0.9990 chunk 200 optimal weight: 8.9990 overall best weight: 2.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 133 GLN A 197 HIS ** B 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 133 GLN ** E 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 206 ASN G 206 ASN ** H 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 356 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 50 ASN ** J 350 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 439 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 167 ASN ** M 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 384 ASN ** Q 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 435 GLN ** U 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 206 ASN ** W 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 336 GLN X 384 ASN ** Z 350 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 206 ASN ** 7 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 293 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 435 GLN ** c 439 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3620 r_free = 0.3620 target = 0.092416 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3220 r_free = 0.3220 target = 0.070965 restraints weight = 281869.718| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 54)----------------| | r_work = 0.3271 r_free = 0.3271 target = 0.073537 restraints weight = 119823.439| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 61)----------------| | r_work = 0.3304 r_free = 0.3304 target = 0.075249 restraints weight = 70202.622| |-----------------------------------------------------------------------------| r_work (final): 0.3290 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7773 moved from start: 0.6157 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 114072 Z= 0.242 Angle : 0.646 18.742 154602 Z= 0.316 Chirality : 0.042 0.299 16702 Planarity : 0.004 0.053 20076 Dihedral : 12.113 179.875 15722 Min Nonbonded Distance : 1.880 Molprobity Statistics. All-atom Clashscore : 12.64 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.72 % Favored : 96.25 % Rotamer: Outliers : 2.04 % Allowed : 17.06 % Favored : 80.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.30 (0.07), residues: 13720 helix: 1.59 (0.06), residues: 7014 sheet: 0.75 (0.12), residues: 1890 loop : -0.08 (0.10), residues: 4816 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.071 0.002 TRP C 21 HIS 0.012 0.001 HIS K 439 PHE 0.034 0.002 PHE a 135 TYR 0.031 0.001 TYR Y 172 ARG 0.010 0.001 ARG D 123 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 44195.12 seconds wall clock time: 761 minutes 37.48 seconds (45697.48 seconds total)