Starting phenix.real_space_refine on Sun Feb 18 10:42:14 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uwt_20927/02_2024/6uwt_20927.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uwt_20927/02_2024/6uwt_20927.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uwt_20927/02_2024/6uwt_20927.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uwt_20927/02_2024/6uwt_20927.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uwt_20927/02_2024/6uwt_20927.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uwt_20927/02_2024/6uwt_20927.pdb" } resolution = 3.1 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.004 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: 5 Type Number sf(0) Gaussians Ca 28 9.91 5 S 140 5.16 5 C 45528 2.51 5 N 11816 2.21 5 O 15232 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "H TYR 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 263": "OE1" <-> "OE2" Residue "H PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 291": "OD1" <-> "OD2" Residue "H GLU 313": "OE1" <-> "OE2" Residue "H ASP 318": "OD1" <-> "OD2" Residue "H TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 362": "OD1" <-> "OD2" Residue "H ARG 394": "NH1" <-> "NH2" Residue "H TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 415": "OD1" <-> "OD2" Residue "H GLU 426": "OE1" <-> "OE2" Residue "H ASP 453": "OD1" <-> "OD2" Residue "H GLU 522": "OE1" <-> "OE2" Residue "H ASP 540": "OD1" <-> "OD2" Residue "H GLU 544": "OE1" <-> "OE2" Residue "H ASP 561": "OD1" <-> "OD2" Residue "H ASP 568": "OD1" <-> "OD2" Residue "H GLU 577": "OE1" <-> "OE2" Residue "H PHE 580": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 582": "OD1" <-> "OD2" Residue "H ASP 624": "OD1" <-> "OD2" Residue "H ASP 641": "OD1" <-> "OD2" Residue "H GLU 653": "OE1" <-> "OE2" Residue "H TYR 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 693": "OE1" <-> "OE2" Residue "H ASP 696": "OD1" <-> "OD2" Residue "H TYR 704": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 710": "OE1" <-> "OE2" Residue "H GLU 715": "OE1" <-> "OE2" Residue "H ASP 717": "OD1" <-> "OD2" Residue "H GLU 722": "OE1" <-> "OE2" Residue "H ASP 749": "OD1" <-> "OD2" Residue "H GLU 796": "OE1" <-> "OE2" Residue "H GLU 824": "OE1" <-> "OE2" Residue "H ASP 831": "OD1" <-> "OD2" Residue "H TYR 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 867": "OD1" <-> "OD2" Residue "I TYR 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 263": "OE1" <-> "OE2" Residue "I PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 291": "OD1" <-> "OD2" Residue "I GLU 313": "OE1" <-> "OE2" Residue "I ASP 318": "OD1" <-> "OD2" Residue "I TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 362": "OD1" <-> "OD2" Residue "I ARG 394": "NH1" <-> "NH2" Residue "I TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 415": "OD1" <-> "OD2" Residue "I GLU 426": "OE1" <-> "OE2" Residue "I ASP 453": "OD1" <-> "OD2" Residue "I GLU 522": "OE1" <-> "OE2" Residue "I ASP 540": "OD1" <-> "OD2" Residue "I GLU 544": "OE1" <-> "OE2" Residue "I ASP 561": "OD1" <-> "OD2" Residue "I ASP 568": "OD1" <-> "OD2" Residue "I GLU 577": "OE1" <-> "OE2" Residue "I PHE 580": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 582": "OD1" <-> "OD2" Residue "I ASP 624": "OD1" <-> "OD2" Residue "I ASP 641": "OD1" <-> "OD2" Residue "I GLU 653": "OE1" <-> "OE2" Residue "I TYR 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 693": "OE1" <-> "OE2" Residue "I ASP 696": "OD1" <-> "OD2" Residue "I TYR 704": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 710": "OE1" <-> "OE2" Residue "I GLU 715": "OE1" <-> "OE2" Residue "I ASP 717": "OD1" <-> "OD2" Residue "I GLU 722": "OE1" <-> "OE2" Residue "I ASP 749": "OD1" <-> "OD2" Residue "I GLU 796": "OE1" <-> "OE2" Residue "I GLU 824": "OE1" <-> "OE2" Residue "I ASP 831": "OD1" <-> "OD2" Residue "I TYR 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 867": "OD1" <-> "OD2" Residue "J TYR 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 263": "OE1" <-> "OE2" Residue "J PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 291": "OD1" <-> "OD2" Residue "J GLU 313": "OE1" <-> "OE2" Residue "J ASP 318": "OD1" <-> "OD2" Residue "J TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 362": "OD1" <-> "OD2" Residue "J ARG 394": "NH1" <-> "NH2" Residue "J TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 415": "OD1" <-> "OD2" Residue "J GLU 426": "OE1" <-> "OE2" Residue "J ASP 453": "OD1" <-> "OD2" Residue "J GLU 522": "OE1" <-> "OE2" Residue "J ASP 540": "OD1" <-> "OD2" Residue "J GLU 544": "OE1" <-> "OE2" Residue "J ASP 561": "OD1" <-> "OD2" Residue "J ASP 568": "OD1" <-> "OD2" Residue "J GLU 577": "OE1" <-> "OE2" Residue "J PHE 580": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 582": "OD1" <-> "OD2" Residue "J ASP 624": "OD1" <-> "OD2" Residue "J ASP 641": "OD1" <-> "OD2" Residue "J GLU 653": "OE1" <-> "OE2" Residue "J TYR 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 693": "OE1" <-> "OE2" Residue "J ASP 696": "OD1" <-> "OD2" Residue "J TYR 704": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 710": "OE1" <-> "OE2" Residue "J GLU 715": "OE1" <-> "OE2" Residue "J ASP 717": "OD1" <-> "OD2" Residue "J GLU 722": "OE1" <-> "OE2" Residue "J ASP 749": "OD1" <-> "OD2" Residue "J GLU 796": "OE1" <-> "OE2" Residue "J GLU 824": "OE1" <-> "OE2" Residue "J ASP 831": "OD1" <-> "OD2" Residue "J TYR 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 867": "OD1" <-> "OD2" Residue "K TYR 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 263": "OE1" <-> "OE2" Residue "K PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 291": "OD1" <-> "OD2" Residue "K GLU 313": "OE1" <-> "OE2" Residue "K ASP 318": "OD1" <-> "OD2" Residue "K TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 362": "OD1" <-> "OD2" Residue "K ARG 394": "NH1" <-> "NH2" Residue "K TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 415": "OD1" <-> "OD2" Residue "K GLU 426": "OE1" <-> "OE2" Residue "K ASP 453": "OD1" <-> "OD2" Residue "K GLU 522": "OE1" <-> "OE2" Residue "K ASP 540": "OD1" <-> "OD2" Residue "K GLU 544": "OE1" <-> "OE2" Residue "K ASP 561": "OD1" <-> "OD2" Residue "K ASP 568": "OD1" <-> "OD2" Residue "K GLU 577": "OE1" <-> "OE2" Residue "K PHE 580": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 582": "OD1" <-> "OD2" Residue "K ASP 624": "OD1" <-> "OD2" Residue "K ASP 641": "OD1" <-> "OD2" Residue "K GLU 653": "OE1" <-> "OE2" Residue "K TYR 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 693": "OE1" <-> "OE2" Residue "K ASP 696": "OD1" <-> "OD2" Residue "K TYR 704": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 710": "OE1" <-> "OE2" Residue "K GLU 715": "OE1" <-> "OE2" Residue "K ASP 717": "OD1" <-> "OD2" Residue "K GLU 722": "OE1" <-> "OE2" Residue "K ASP 749": "OD1" <-> "OD2" Residue "K GLU 796": "OE1" <-> "OE2" Residue "K GLU 824": "OE1" <-> "OE2" Residue "K ASP 831": "OD1" <-> "OD2" Residue "K TYR 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 867": "OD1" <-> "OD2" Residue "L TYR 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 263": "OE1" <-> "OE2" Residue "L PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 291": "OD1" <-> "OD2" Residue "L GLU 313": "OE1" <-> "OE2" Residue "L ASP 318": "OD1" <-> "OD2" Residue "L TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 362": "OD1" <-> "OD2" Residue "L ARG 394": "NH1" <-> "NH2" Residue "L TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 415": "OD1" <-> "OD2" Residue "L GLU 426": "OE1" <-> "OE2" Residue "L ASP 453": "OD1" <-> "OD2" Residue "L GLU 522": "OE1" <-> "OE2" Residue "L ASP 540": "OD1" <-> "OD2" Residue "L GLU 544": "OE1" <-> "OE2" Residue "L ASP 561": "OD1" <-> "OD2" Residue "L ASP 568": "OD1" <-> "OD2" Residue "L GLU 577": "OE1" <-> "OE2" Residue "L PHE 580": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 582": "OD1" <-> "OD2" Residue "L ASP 624": "OD1" <-> "OD2" Residue "L ASP 641": "OD1" <-> "OD2" Residue "L GLU 653": "OE1" <-> "OE2" Residue "L TYR 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 693": "OE1" <-> "OE2" Residue "L ASP 696": "OD1" <-> "OD2" Residue "L TYR 704": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 710": "OE1" <-> "OE2" Residue "L GLU 715": "OE1" <-> "OE2" Residue "L ASP 717": "OD1" <-> "OD2" Residue "L GLU 722": "OE1" <-> "OE2" Residue "L ASP 749": "OD1" <-> "OD2" Residue "L GLU 796": "OE1" <-> "OE2" Residue "L GLU 824": "OE1" <-> "OE2" Residue "L ASP 831": "OD1" <-> "OD2" Residue "L TYR 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 867": "OD1" <-> "OD2" Residue "M TYR 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 263": "OE1" <-> "OE2" Residue "M PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 291": "OD1" <-> "OD2" Residue "M GLU 313": "OE1" <-> "OE2" Residue "M ASP 318": "OD1" <-> "OD2" Residue "M TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 362": "OD1" <-> "OD2" Residue "M ARG 394": "NH1" <-> "NH2" Residue "M TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 415": "OD1" <-> "OD2" Residue "M GLU 426": "OE1" <-> "OE2" Residue "M ASP 453": "OD1" <-> "OD2" Residue "M GLU 522": "OE1" <-> "OE2" Residue "M ASP 540": "OD1" <-> "OD2" Residue "M GLU 544": "OE1" <-> "OE2" Residue "M ASP 561": "OD1" <-> "OD2" Residue "M ASP 568": "OD1" <-> "OD2" Residue "M GLU 577": "OE1" <-> "OE2" Residue "M PHE 580": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 582": "OD1" <-> "OD2" Residue "M ASP 624": "OD1" <-> "OD2" Residue "M ASP 641": "OD1" <-> "OD2" Residue "M GLU 653": "OE1" <-> "OE2" Residue "M TYR 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 693": "OE1" <-> "OE2" Residue "M ASP 696": "OD1" <-> "OD2" Residue "M TYR 704": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 710": "OE1" <-> "OE2" Residue "M GLU 715": "OE1" <-> "OE2" Residue "M ASP 717": "OD1" <-> "OD2" Residue "M GLU 722": "OE1" <-> "OE2" Residue "M ASP 749": "OD1" <-> "OD2" Residue "M GLU 796": "OE1" <-> "OE2" Residue "M GLU 824": "OE1" <-> "OE2" Residue "M ASP 831": "OD1" <-> "OD2" Residue "M TYR 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 867": "OD1" <-> "OD2" Residue "N TYR 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 263": "OE1" <-> "OE2" Residue "N PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 291": "OD1" <-> "OD2" Residue "N GLU 313": "OE1" <-> "OE2" Residue "N ASP 318": "OD1" <-> "OD2" Residue "N TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 362": "OD1" <-> "OD2" Residue "N ARG 394": "NH1" <-> "NH2" Residue "N TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 415": "OD1" <-> "OD2" Residue "N GLU 426": "OE1" <-> "OE2" Residue "N ASP 453": "OD1" <-> "OD2" Residue "N GLU 522": "OE1" <-> "OE2" Residue "N ASP 540": "OD1" <-> "OD2" Residue "N GLU 544": "OE1" <-> "OE2" Residue "N ASP 561": "OD1" <-> "OD2" Residue "N ASP 568": "OD1" <-> "OD2" Residue "N GLU 577": "OE1" <-> "OE2" Residue "N PHE 580": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 582": "OD1" <-> "OD2" Residue "N ASP 624": "OD1" <-> "OD2" Residue "N ASP 641": "OD1" <-> "OD2" Residue "N GLU 653": "OE1" <-> "OE2" Residue "N TYR 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 693": "OE1" <-> "OE2" Residue "N ASP 696": "OD1" <-> "OD2" Residue "N TYR 704": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 710": "OE1" <-> "OE2" Residue "N GLU 715": "OE1" <-> "OE2" Residue "N ASP 717": "OD1" <-> "OD2" Residue "N GLU 722": "OE1" <-> "OE2" Residue "N ASP 749": "OD1" <-> "OD2" Residue "N GLU 796": "OE1" <-> "OE2" Residue "N GLU 824": "OE1" <-> "OE2" Residue "N ASP 831": "OD1" <-> "OD2" Residue "N TYR 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 867": "OD1" <-> "OD2" Residue "A ASP 239": "OD1" <-> "OD2" Residue "A GLU 251": "OE1" <-> "OE2" Residue "A TYR 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 269": "OD1" <-> "OD2" Residue "A PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 291": "OD1" <-> "OD2" Residue "A ASP 318": "OD1" <-> "OD2" Residue "A ASP 362": "OD1" <-> "OD2" Residue "A ASP 369": "OD1" <-> "OD2" Residue "A ARG 394": "NH1" <-> "NH2" Residue "A TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 426": "OE1" <-> "OE2" Residue "A PHE 455": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 522": "OE1" <-> "OE2" Residue "A ASP 540": "OD1" <-> "OD2" Residue "A GLU 552": "OE1" <-> "OE2" Residue "A ASP 624": "OD1" <-> "OD2" Residue "A ASP 641": "OD1" <-> "OD2" Residue "A GLU 653": "OE1" <-> "OE2" Residue "A TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 677": "OD1" <-> "OD2" Residue "A TYR 704": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 715": "OE1" <-> "OE2" Residue "A ASP 717": "OD1" <-> "OD2" Residue "A ASP 749": "OD1" <-> "OD2" Residue "A GLU 750": "OE1" <-> "OE2" Residue "A TYR 768": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 239": "OD1" <-> "OD2" Residue "B GLU 251": "OE1" <-> "OE2" Residue "B TYR 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 269": "OD1" <-> "OD2" Residue "B PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 291": "OD1" <-> "OD2" Residue "B ASP 318": "OD1" <-> "OD2" Residue "B ASP 362": "OD1" <-> "OD2" Residue "B ASP 369": "OD1" <-> "OD2" Residue "B ARG 394": "NH1" <-> "NH2" Residue "B TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 426": "OE1" <-> "OE2" Residue "B PHE 455": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 522": "OE1" <-> "OE2" Residue "B ASP 540": "OD1" <-> "OD2" Residue "B GLU 552": "OE1" <-> "OE2" Residue "B ASP 624": "OD1" <-> "OD2" Residue "B ASP 641": "OD1" <-> "OD2" Residue "B GLU 653": "OE1" <-> "OE2" Residue "B TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 677": "OD1" <-> "OD2" Residue "B TYR 704": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 715": "OE1" <-> "OE2" Residue "B ASP 717": "OD1" <-> "OD2" Residue "B ASP 749": "OD1" <-> "OD2" Residue "B GLU 750": "OE1" <-> "OE2" Residue "B TYR 768": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 239": "OD1" <-> "OD2" Residue "C GLU 251": "OE1" <-> "OE2" Residue "C TYR 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 269": "OD1" <-> "OD2" Residue "C PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 291": "OD1" <-> "OD2" Residue "C ASP 318": "OD1" <-> "OD2" Residue "C ASP 362": "OD1" <-> "OD2" Residue "C ASP 369": "OD1" <-> "OD2" Residue "C ARG 394": "NH1" <-> "NH2" Residue "C TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 426": "OE1" <-> "OE2" Residue "C PHE 455": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 522": "OE1" <-> "OE2" Residue "C ASP 540": "OD1" <-> "OD2" Residue "C GLU 552": "OE1" <-> "OE2" Residue "C ASP 624": "OD1" <-> "OD2" Residue "C ASP 641": "OD1" <-> "OD2" Residue "C GLU 653": "OE1" <-> "OE2" Residue "C TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 677": "OD1" <-> "OD2" Residue "C TYR 704": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 715": "OE1" <-> "OE2" Residue "C ASP 717": "OD1" <-> "OD2" Residue "C ASP 749": "OD1" <-> "OD2" Residue "C GLU 750": "OE1" <-> "OE2" Residue "C TYR 768": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 239": "OD1" <-> "OD2" Residue "D GLU 251": "OE1" <-> "OE2" Residue "D TYR 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 269": "OD1" <-> "OD2" Residue "D PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 291": "OD1" <-> "OD2" Residue "D ASP 318": "OD1" <-> "OD2" Residue "D ASP 362": "OD1" <-> "OD2" Residue "D ASP 369": "OD1" <-> "OD2" Residue "D ARG 394": "NH1" <-> "NH2" Residue "D TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 426": "OE1" <-> "OE2" Residue "D PHE 455": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 522": "OE1" <-> "OE2" Residue "D ASP 540": "OD1" <-> "OD2" Residue "D GLU 552": "OE1" <-> "OE2" Residue "D ASP 624": "OD1" <-> "OD2" Residue "D ASP 641": "OD1" <-> "OD2" Residue "D GLU 653": "OE1" <-> "OE2" Residue "D TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 677": "OD1" <-> "OD2" Residue "D TYR 704": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 715": "OE1" <-> "OE2" Residue "D ASP 717": "OD1" <-> "OD2" Residue "D ASP 749": "OD1" <-> "OD2" Residue "D GLU 750": "OE1" <-> "OE2" Residue "D TYR 768": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 239": "OD1" <-> "OD2" Residue "E GLU 251": "OE1" <-> "OE2" Residue "E TYR 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 269": "OD1" <-> "OD2" Residue "E PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 291": "OD1" <-> "OD2" Residue "E ASP 318": "OD1" <-> "OD2" Residue "E ASP 362": "OD1" <-> "OD2" Residue "E ASP 369": "OD1" <-> "OD2" Residue "E ARG 394": "NH1" <-> "NH2" Residue "E TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 426": "OE1" <-> "OE2" Residue "E PHE 455": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 522": "OE1" <-> "OE2" Residue "E ASP 540": "OD1" <-> "OD2" Residue "E GLU 552": "OE1" <-> "OE2" Residue "E ASP 624": "OD1" <-> "OD2" Residue "E ASP 641": "OD1" <-> "OD2" Residue "E GLU 653": "OE1" <-> "OE2" Residue "E TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 677": "OD1" <-> "OD2" Residue "E TYR 704": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 715": "OE1" <-> "OE2" Residue "E ASP 717": "OD1" <-> "OD2" Residue "E ASP 749": "OD1" <-> "OD2" Residue "E GLU 750": "OE1" <-> "OE2" Residue "E TYR 768": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 239": "OD1" <-> "OD2" Residue "F GLU 251": "OE1" <-> "OE2" Residue "F TYR 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 269": "OD1" <-> "OD2" Residue "F PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 291": "OD1" <-> "OD2" Residue "F ASP 318": "OD1" <-> "OD2" Residue "F ASP 362": "OD1" <-> "OD2" Residue "F ASP 369": "OD1" <-> "OD2" Residue "F ARG 394": "NH1" <-> "NH2" Residue "F TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 426": "OE1" <-> "OE2" Residue "F PHE 455": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 522": "OE1" <-> "OE2" Residue "F ASP 540": "OD1" <-> "OD2" Residue "F GLU 552": "OE1" <-> "OE2" Residue "F ASP 624": "OD1" <-> "OD2" Residue "F ASP 641": "OD1" <-> "OD2" Residue "F GLU 653": "OE1" <-> "OE2" Residue "F TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 677": "OD1" <-> "OD2" Residue "F TYR 704": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 715": "OE1" <-> "OE2" Residue "F ASP 717": "OD1" <-> "OD2" Residue "F ASP 749": "OD1" <-> "OD2" Residue "F GLU 750": "OE1" <-> "OE2" Residue "F TYR 768": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 239": "OD1" <-> "OD2" Residue "G GLU 251": "OE1" <-> "OE2" Residue "G TYR 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 269": "OD1" <-> "OD2" Residue "G PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 291": "OD1" <-> "OD2" Residue "G ASP 318": "OD1" <-> "OD2" Residue "G ASP 362": "OD1" <-> "OD2" Residue "G ASP 369": "OD1" <-> "OD2" Residue "G ARG 394": "NH1" <-> "NH2" Residue "G TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 426": "OE1" <-> "OE2" Residue "G PHE 455": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 522": "OE1" <-> "OE2" Residue "G ASP 540": "OD1" <-> "OD2" Residue "G GLU 552": "OE1" <-> "OE2" Residue "G ASP 624": "OD1" <-> "OD2" Residue "G ASP 641": "OD1" <-> "OD2" Residue "G GLU 653": "OE1" <-> "OE2" Residue "G TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 677": "OD1" <-> "OD2" Residue "G TYR 704": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 715": "OE1" <-> "OE2" Residue "G ASP 717": "OD1" <-> "OD2" Residue "G ASP 749": "OD1" <-> "OD2" Residue "G GLU 750": "OE1" <-> "OE2" Residue "G TYR 768": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.15s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 72744 Number of models: 1 Model: "" Number of chains: 28 Chain: "H" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 632} Chain: "I" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 632} Chain: "J" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 632} Chain: "K" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 632} Chain: "L" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 632} Chain: "M" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 632} Chain: "N" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 632} Chain: "A" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 632} Chain: "B" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 632} Chain: "C" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 632} Chain: "D" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 632} Chain: "E" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 632} Chain: "F" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 632} Chain: "G" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 632} Chain: "H" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "I" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "J" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "K" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "L" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "M" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "N" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "A" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "G" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 30.08, per 1000 atoms: 0.41 Number of scatterers: 72744 At special positions: 0 Unit cell: (180.2, 180.2, 271.36, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Ca 28 19.99 S 140 16.00 O 15232 8.00 N 11816 7.00 C 45528 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: 21.95 Conformation dependent library (CDL) restraints added in 9.8 seconds 18424 Ramachandran restraints generated. 9212 Oldfield, 0 Emsley, 9212 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 17332 Finding SS restraints... Secondary structure from input PDB file: 168 helices and 161 sheets defined 13.7% alpha, 26.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.22 Creating SS restraints... Processing helix chain 'H' and resid 227 through 234 removed outlier: 3.577A pdb=" N ASN H 233 " --> pdb=" O SER H 229 " (cutoff:3.500A) Processing helix chain 'H' and resid 246 through 250 Processing helix chain 'H' and resid 272 through 279 Processing helix chain 'H' and resid 286 through 291 removed outlier: 3.857A pdb=" N ASP H 291 " --> pdb=" O GLU H 288 " (cutoff:3.500A) Processing helix chain 'H' and resid 333 through 338 removed outlier: 3.862A pdb=" N GLY H 338 " --> pdb=" O SER H 334 " (cutoff:3.500A) Processing helix chain 'H' and resid 463 through 470 Processing helix chain 'H' and resid 503 through 512 removed outlier: 4.223A pdb=" N SER H 508 " --> pdb=" O SER H 504 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N GLN H 509 " --> pdb=" O ASP H 505 " (cutoff:3.500A) Processing helix chain 'H' and resid 546 through 556 Processing helix chain 'H' and resid 581 through 589 Processing helix chain 'H' and resid 759 through 765 removed outlier: 3.843A pdb=" N HIS H 765 " --> pdb=" O ILE H 761 " (cutoff:3.500A) Processing helix chain 'H' and resid 794 through 800 Processing helix chain 'H' and resid 829 through 831 No H-bonds generated for 'chain 'H' and resid 829 through 831' Processing helix chain 'I' and resid 227 through 234 removed outlier: 3.577A pdb=" N ASN I 233 " --> pdb=" O SER I 229 " (cutoff:3.500A) Processing helix chain 'I' and resid 246 through 250 Processing helix chain 'I' and resid 272 through 279 Processing helix chain 'I' and resid 286 through 291 removed outlier: 3.858A pdb=" N ASP I 291 " --> pdb=" O GLU I 288 " (cutoff:3.500A) Processing helix chain 'I' and resid 333 through 338 removed outlier: 3.862A pdb=" N GLY I 338 " --> pdb=" O SER I 334 " (cutoff:3.500A) Processing helix chain 'I' and resid 463 through 470 Processing helix chain 'I' and resid 503 through 512 removed outlier: 4.222A pdb=" N SER I 508 " --> pdb=" O SER I 504 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N GLN I 509 " --> pdb=" O ASP I 505 " (cutoff:3.500A) Processing helix chain 'I' and resid 546 through 556 Processing helix chain 'I' and resid 581 through 589 Processing helix chain 'I' and resid 759 through 765 removed outlier: 3.843A pdb=" N HIS I 765 " --> pdb=" O ILE I 761 " (cutoff:3.500A) Processing helix chain 'I' and resid 794 through 800 Processing helix chain 'I' and resid 829 through 831 No H-bonds generated for 'chain 'I' and resid 829 through 831' Processing helix chain 'J' and resid 227 through 234 removed outlier: 3.577A pdb=" N ASN J 233 " --> pdb=" O SER J 229 " (cutoff:3.500A) Processing helix chain 'J' and resid 246 through 250 Processing helix chain 'J' and resid 272 through 279 Processing helix chain 'J' and resid 286 through 291 removed outlier: 3.858A pdb=" N ASP J 291 " --> pdb=" O GLU J 288 " (cutoff:3.500A) Processing helix chain 'J' and resid 333 through 338 removed outlier: 3.862A pdb=" N GLY J 338 " --> pdb=" O SER J 334 " (cutoff:3.500A) Processing helix chain 'J' and resid 463 through 470 Processing helix chain 'J' and resid 503 through 512 removed outlier: 4.222A pdb=" N SER J 508 " --> pdb=" O SER J 504 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N GLN J 509 " --> pdb=" O ASP J 505 " (cutoff:3.500A) Processing helix chain 'J' and resid 546 through 556 Processing helix chain 'J' and resid 581 through 589 Processing helix chain 'J' and resid 759 through 765 removed outlier: 3.843A pdb=" N HIS J 765 " --> pdb=" O ILE J 761 " (cutoff:3.500A) Processing helix chain 'J' and resid 794 through 800 Processing helix chain 'J' and resid 829 through 831 No H-bonds generated for 'chain 'J' and resid 829 through 831' Processing helix chain 'K' and resid 227 through 234 removed outlier: 3.577A pdb=" N ASN K 233 " --> pdb=" O SER K 229 " (cutoff:3.500A) Processing helix chain 'K' and resid 246 through 250 Processing helix chain 'K' and resid 272 through 279 Processing helix chain 'K' and resid 286 through 291 removed outlier: 3.858A pdb=" N ASP K 291 " --> pdb=" O GLU K 288 " (cutoff:3.500A) Processing helix chain 'K' and resid 333 through 338 removed outlier: 3.861A pdb=" N GLY K 338 " --> pdb=" O SER K 334 " (cutoff:3.500A) Processing helix chain 'K' and resid 463 through 470 Processing helix chain 'K' and resid 503 through 512 removed outlier: 4.223A pdb=" N SER K 508 " --> pdb=" O SER K 504 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N GLN K 509 " --> pdb=" O ASP K 505 " (cutoff:3.500A) Processing helix chain 'K' and resid 546 through 556 Processing helix chain 'K' and resid 581 through 589 Processing helix chain 'K' and resid 759 through 765 removed outlier: 3.842A pdb=" N HIS K 765 " --> pdb=" O ILE K 761 " (cutoff:3.500A) Processing helix chain 'K' and resid 794 through 800 Processing helix chain 'K' and resid 829 through 831 No H-bonds generated for 'chain 'K' and resid 829 through 831' Processing helix chain 'L' and resid 227 through 234 removed outlier: 3.577A pdb=" N ASN L 233 " --> pdb=" O SER L 229 " (cutoff:3.500A) Processing helix chain 'L' and resid 246 through 250 Processing helix chain 'L' and resid 272 through 279 Processing helix chain 'L' and resid 286 through 291 removed outlier: 3.858A pdb=" N ASP L 291 " --> pdb=" O GLU L 288 " (cutoff:3.500A) Processing helix chain 'L' and resid 333 through 338 removed outlier: 3.862A pdb=" N GLY L 338 " --> pdb=" O SER L 334 " (cutoff:3.500A) Processing helix chain 'L' and resid 463 through 470 Processing helix chain 'L' and resid 503 through 512 removed outlier: 4.222A pdb=" N SER L 508 " --> pdb=" O SER L 504 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N GLN L 509 " --> pdb=" O ASP L 505 " (cutoff:3.500A) Processing helix chain 'L' and resid 546 through 556 Processing helix chain 'L' and resid 581 through 589 Processing helix chain 'L' and resid 759 through 765 removed outlier: 3.842A pdb=" N HIS L 765 " --> pdb=" O ILE L 761 " (cutoff:3.500A) Processing helix chain 'L' and resid 794 through 800 Processing helix chain 'L' and resid 829 through 831 No H-bonds generated for 'chain 'L' and resid 829 through 831' Processing helix chain 'M' and resid 227 through 234 removed outlier: 3.577A pdb=" N ASN M 233 " --> pdb=" O SER M 229 " (cutoff:3.500A) Processing helix chain 'M' and resid 246 through 250 Processing helix chain 'M' and resid 272 through 279 Processing helix chain 'M' and resid 286 through 291 removed outlier: 3.857A pdb=" N ASP M 291 " --> pdb=" O GLU M 288 " (cutoff:3.500A) Processing helix chain 'M' and resid 333 through 338 removed outlier: 3.862A pdb=" N GLY M 338 " --> pdb=" O SER M 334 " (cutoff:3.500A) Processing helix chain 'M' and resid 463 through 470 Processing helix chain 'M' and resid 503 through 512 removed outlier: 4.223A pdb=" N SER M 508 " --> pdb=" O SER M 504 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N GLN M 509 " --> pdb=" O ASP M 505 " (cutoff:3.500A) Processing helix chain 'M' and resid 546 through 556 Processing helix chain 'M' and resid 581 through 589 Processing helix chain 'M' and resid 759 through 765 removed outlier: 3.843A pdb=" N HIS M 765 " --> pdb=" O ILE M 761 " (cutoff:3.500A) Processing helix chain 'M' and resid 794 through 800 Processing helix chain 'M' and resid 829 through 831 No H-bonds generated for 'chain 'M' and resid 829 through 831' Processing helix chain 'N' and resid 227 through 234 removed outlier: 3.577A pdb=" N ASN N 233 " --> pdb=" O SER N 229 " (cutoff:3.500A) Processing helix chain 'N' and resid 246 through 250 Processing helix chain 'N' and resid 272 through 279 Processing helix chain 'N' and resid 286 through 291 removed outlier: 3.857A pdb=" N ASP N 291 " --> pdb=" O GLU N 288 " (cutoff:3.500A) Processing helix chain 'N' and resid 333 through 338 removed outlier: 3.861A pdb=" N GLY N 338 " --> pdb=" O SER N 334 " (cutoff:3.500A) Processing helix chain 'N' and resid 463 through 470 Processing helix chain 'N' and resid 503 through 512 removed outlier: 4.223A pdb=" N SER N 508 " --> pdb=" O SER N 504 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N GLN N 509 " --> pdb=" O ASP N 505 " (cutoff:3.500A) Processing helix chain 'N' and resid 546 through 556 Processing helix chain 'N' and resid 581 through 589 Processing helix chain 'N' and resid 759 through 765 removed outlier: 3.843A pdb=" N HIS N 765 " --> pdb=" O ILE N 761 " (cutoff:3.500A) Processing helix chain 'N' and resid 794 through 800 Processing helix chain 'N' and resid 829 through 831 No H-bonds generated for 'chain 'N' and resid 829 through 831' Processing helix chain 'A' and resid 227 through 234 Processing helix chain 'A' and resid 246 through 250 Processing helix chain 'A' and resid 272 through 279 Processing helix chain 'A' and resid 286 through 291 removed outlier: 3.509A pdb=" N ASP A 291 " --> pdb=" O GLU A 288 " (cutoff:3.500A) Processing helix chain 'A' and resid 463 through 473 Processing helix chain 'A' and resid 503 through 512 removed outlier: 4.418A pdb=" N SER A 508 " --> pdb=" O SER A 504 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N GLN A 509 " --> pdb=" O ASP A 505 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ASP A 511 " --> pdb=" O ILE A 507 " (cutoff:3.500A) Processing helix chain 'A' and resid 546 through 556 removed outlier: 3.519A pdb=" N ALA A 554 " --> pdb=" O ALA A 550 " (cutoff:3.500A) Processing helix chain 'A' and resid 581 through 593 removed outlier: 3.884A pdb=" N ASP A 590 " --> pdb=" O ASN A 586 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N SER A 591 " --> pdb=" O LYS A 587 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS A 593 " --> pdb=" O LYS A 589 " (cutoff:3.500A) Processing helix chain 'A' and resid 599 through 603 removed outlier: 3.582A pdb=" N VAL A 603 " --> pdb=" O ILE A 600 " (cutoff:3.500A) Processing helix chain 'A' and resid 759 through 765 removed outlier: 3.616A pdb=" N ALA A 764 " --> pdb=" O GLU A 760 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N HIS A 765 " --> pdb=" O ILE A 761 " (cutoff:3.500A) Processing helix chain 'A' and resid 794 through 799 Processing helix chain 'A' and resid 829 through 831 No H-bonds generated for 'chain 'A' and resid 829 through 831' Processing helix chain 'B' and resid 227 through 234 Processing helix chain 'B' and resid 246 through 250 Processing helix chain 'B' and resid 272 through 279 Processing helix chain 'B' and resid 286 through 291 removed outlier: 3.509A pdb=" N ASP B 291 " --> pdb=" O GLU B 288 " (cutoff:3.500A) Processing helix chain 'B' and resid 463 through 473 Processing helix chain 'B' and resid 503 through 512 removed outlier: 4.418A pdb=" N SER B 508 " --> pdb=" O SER B 504 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N GLN B 509 " --> pdb=" O ASP B 505 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ASP B 511 " --> pdb=" O ILE B 507 " (cutoff:3.500A) Processing helix chain 'B' and resid 546 through 556 removed outlier: 3.519A pdb=" N ALA B 554 " --> pdb=" O ALA B 550 " (cutoff:3.500A) Processing helix chain 'B' and resid 581 through 593 removed outlier: 3.883A pdb=" N ASP B 590 " --> pdb=" O ASN B 586 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N SER B 591 " --> pdb=" O LYS B 587 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS B 593 " --> pdb=" O LYS B 589 " (cutoff:3.500A) Processing helix chain 'B' and resid 599 through 603 removed outlier: 3.582A pdb=" N VAL B 603 " --> pdb=" O ILE B 600 " (cutoff:3.500A) Processing helix chain 'B' and resid 759 through 765 removed outlier: 3.616A pdb=" N ALA B 764 " --> pdb=" O GLU B 760 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N HIS B 765 " --> pdb=" O ILE B 761 " (cutoff:3.500A) Processing helix chain 'B' and resid 794 through 799 Processing helix chain 'B' and resid 829 through 831 No H-bonds generated for 'chain 'B' and resid 829 through 831' Processing helix chain 'C' and resid 227 through 234 Processing helix chain 'C' and resid 246 through 250 Processing helix chain 'C' and resid 272 through 279 Processing helix chain 'C' and resid 286 through 291 removed outlier: 3.509A pdb=" N ASP C 291 " --> pdb=" O GLU C 288 " (cutoff:3.500A) Processing helix chain 'C' and resid 463 through 473 Processing helix chain 'C' and resid 503 through 512 removed outlier: 4.417A pdb=" N SER C 508 " --> pdb=" O SER C 504 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N GLN C 509 " --> pdb=" O ASP C 505 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ASP C 511 " --> pdb=" O ILE C 507 " (cutoff:3.500A) Processing helix chain 'C' and resid 546 through 556 removed outlier: 3.519A pdb=" N ALA C 554 " --> pdb=" O ALA C 550 " (cutoff:3.500A) Processing helix chain 'C' and resid 581 through 593 removed outlier: 3.883A pdb=" N ASP C 590 " --> pdb=" O ASN C 586 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N SER C 591 " --> pdb=" O LYS C 587 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS C 593 " --> pdb=" O LYS C 589 " (cutoff:3.500A) Processing helix chain 'C' and resid 599 through 603 removed outlier: 3.583A pdb=" N VAL C 603 " --> pdb=" O ILE C 600 " (cutoff:3.500A) Processing helix chain 'C' and resid 759 through 765 removed outlier: 3.616A pdb=" N ALA C 764 " --> pdb=" O GLU C 760 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N HIS C 765 " --> pdb=" O ILE C 761 " (cutoff:3.500A) Processing helix chain 'C' and resid 794 through 799 Processing helix chain 'C' and resid 829 through 831 No H-bonds generated for 'chain 'C' and resid 829 through 831' Processing helix chain 'D' and resid 227 through 234 Processing helix chain 'D' and resid 246 through 250 Processing helix chain 'D' and resid 272 through 279 Processing helix chain 'D' and resid 286 through 291 removed outlier: 3.509A pdb=" N ASP D 291 " --> pdb=" O GLU D 288 " (cutoff:3.500A) Processing helix chain 'D' and resid 463 through 473 Processing helix chain 'D' and resid 503 through 512 removed outlier: 4.417A pdb=" N SER D 508 " --> pdb=" O SER D 504 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N GLN D 509 " --> pdb=" O ASP D 505 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ASP D 511 " --> pdb=" O ILE D 507 " (cutoff:3.500A) Processing helix chain 'D' and resid 546 through 556 removed outlier: 3.519A pdb=" N ALA D 554 " --> pdb=" O ALA D 550 " (cutoff:3.500A) Processing helix chain 'D' and resid 581 through 593 removed outlier: 3.883A pdb=" N ASP D 590 " --> pdb=" O ASN D 586 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N SER D 591 " --> pdb=" O LYS D 587 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS D 593 " --> pdb=" O LYS D 589 " (cutoff:3.500A) Processing helix chain 'D' and resid 599 through 603 removed outlier: 3.583A pdb=" N VAL D 603 " --> pdb=" O ILE D 600 " (cutoff:3.500A) Processing helix chain 'D' and resid 759 through 765 removed outlier: 3.616A pdb=" N ALA D 764 " --> pdb=" O GLU D 760 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N HIS D 765 " --> pdb=" O ILE D 761 " (cutoff:3.500A) Processing helix chain 'D' and resid 794 through 799 Processing helix chain 'D' and resid 829 through 831 No H-bonds generated for 'chain 'D' and resid 829 through 831' Processing helix chain 'E' and resid 227 through 234 Processing helix chain 'E' and resid 246 through 250 Processing helix chain 'E' and resid 272 through 279 Processing helix chain 'E' and resid 286 through 291 removed outlier: 3.509A pdb=" N ASP E 291 " --> pdb=" O GLU E 288 " (cutoff:3.500A) Processing helix chain 'E' and resid 463 through 473 Processing helix chain 'E' and resid 503 through 512 removed outlier: 4.417A pdb=" N SER E 508 " --> pdb=" O SER E 504 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N GLN E 509 " --> pdb=" O ASP E 505 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ASP E 511 " --> pdb=" O ILE E 507 " (cutoff:3.500A) Processing helix chain 'E' and resid 546 through 556 removed outlier: 3.519A pdb=" N ALA E 554 " --> pdb=" O ALA E 550 " (cutoff:3.500A) Processing helix chain 'E' and resid 581 through 593 removed outlier: 3.883A pdb=" N ASP E 590 " --> pdb=" O ASN E 586 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N SER E 591 " --> pdb=" O LYS E 587 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS E 593 " --> pdb=" O LYS E 589 " (cutoff:3.500A) Processing helix chain 'E' and resid 599 through 603 removed outlier: 3.583A pdb=" N VAL E 603 " --> pdb=" O ILE E 600 " (cutoff:3.500A) Processing helix chain 'E' and resid 759 through 765 removed outlier: 3.616A pdb=" N ALA E 764 " --> pdb=" O GLU E 760 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N HIS E 765 " --> pdb=" O ILE E 761 " (cutoff:3.500A) Processing helix chain 'E' and resid 794 through 799 Processing helix chain 'E' and resid 829 through 831 No H-bonds generated for 'chain 'E' and resid 829 through 831' Processing helix chain 'F' and resid 227 through 234 Processing helix chain 'F' and resid 246 through 250 Processing helix chain 'F' and resid 272 through 279 Processing helix chain 'F' and resid 286 through 291 removed outlier: 3.509A pdb=" N ASP F 291 " --> pdb=" O GLU F 288 " (cutoff:3.500A) Processing helix chain 'F' and resid 463 through 473 Processing helix chain 'F' and resid 503 through 512 removed outlier: 4.416A pdb=" N SER F 508 " --> pdb=" O SER F 504 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N GLN F 509 " --> pdb=" O ASP F 505 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ASP F 511 " --> pdb=" O ILE F 507 " (cutoff:3.500A) Processing helix chain 'F' and resid 546 through 556 removed outlier: 3.519A pdb=" N ALA F 554 " --> pdb=" O ALA F 550 " (cutoff:3.500A) Processing helix chain 'F' and resid 581 through 593 removed outlier: 3.883A pdb=" N ASP F 590 " --> pdb=" O ASN F 586 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N SER F 591 " --> pdb=" O LYS F 587 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LYS F 593 " --> pdb=" O LYS F 589 " (cutoff:3.500A) Processing helix chain 'F' and resid 599 through 603 removed outlier: 3.582A pdb=" N VAL F 603 " --> pdb=" O ILE F 600 " (cutoff:3.500A) Processing helix chain 'F' and resid 759 through 765 removed outlier: 3.616A pdb=" N ALA F 764 " --> pdb=" O GLU F 760 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N HIS F 765 " --> pdb=" O ILE F 761 " (cutoff:3.500A) Processing helix chain 'F' and resid 794 through 799 Processing helix chain 'F' and resid 829 through 831 No H-bonds generated for 'chain 'F' and resid 829 through 831' Processing helix chain 'G' and resid 227 through 234 Processing helix chain 'G' and resid 246 through 250 Processing helix chain 'G' and resid 272 through 279 Processing helix chain 'G' and resid 286 through 291 removed outlier: 3.509A pdb=" N ASP G 291 " --> pdb=" O GLU G 288 " (cutoff:3.500A) Processing helix chain 'G' and resid 463 through 473 Processing helix chain 'G' and resid 503 through 512 removed outlier: 4.417A pdb=" N SER G 508 " --> pdb=" O SER G 504 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N GLN G 509 " --> pdb=" O ASP G 505 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ASP G 511 " --> pdb=" O ILE G 507 " (cutoff:3.500A) Processing helix chain 'G' and resid 546 through 556 removed outlier: 3.519A pdb=" N ALA G 554 " --> pdb=" O ALA G 550 " (cutoff:3.500A) Processing helix chain 'G' and resid 581 through 593 removed outlier: 3.883A pdb=" N ASP G 590 " --> pdb=" O ASN G 586 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N SER G 591 " --> pdb=" O LYS G 587 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS G 593 " --> pdb=" O LYS G 589 " (cutoff:3.500A) Processing helix chain 'G' and resid 599 through 603 removed outlier: 3.582A pdb=" N VAL G 603 " --> pdb=" O ILE G 600 " (cutoff:3.500A) Processing helix chain 'G' and resid 759 through 765 removed outlier: 3.616A pdb=" N ALA G 764 " --> pdb=" O GLU G 760 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N HIS G 765 " --> pdb=" O ILE G 761 " (cutoff:3.500A) Processing helix chain 'G' and resid 794 through 799 Processing helix chain 'G' and resid 829 through 831 No H-bonds generated for 'chain 'G' and resid 829 through 831' Processing sheet with id=AA1, first strand: chain 'H' and resid 235 through 238 removed outlier: 3.510A pdb=" N ILE H 241 " --> pdb=" O LYS H 238 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'H' and resid 300 through 301 removed outlier: 3.567A pdb=" N GLY H 301 " --> pdb=" O TYR H 396 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'H' and resid 364 through 367 removed outlier: 3.573A pdb=" N SER H 364 " --> pdb=" O SER H 330 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N SER H 330 " --> pdb=" O SER H 364 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N GLU H 305 " --> pdb=" O THR H 327 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LYS H 306 " --> pdb=" O ASN H 392 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'H' and resid 364 through 367 removed outlier: 3.573A pdb=" N SER H 364 " --> pdb=" O SER H 330 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N SER H 330 " --> pdb=" O SER H 364 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N GLU H 305 " --> pdb=" O THR H 327 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LYS H 306 " --> pdb=" O ASN H 392 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ILE H 460 " --> pdb=" O ILE H 389 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'H' and resid 352 through 353 removed outlier: 7.037A pdb=" N ASN H 352 " --> pdb=" O PHE H 580 " (cutoff:3.500A) removed outlier: 9.095A pdb=" N ILE H 611 " --> pdb=" O SER H 514 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N SER H 516 " --> pdb=" O ILE H 611 " (cutoff:3.500A) removed outlier: 7.960A pdb=" N ILE H 613 " --> pdb=" O SER H 516 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N ILE H 518 " --> pdb=" O ILE H 613 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N VAL H 530 " --> pdb=" O ALA H 515 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'H' and resid 403 through 406 removed outlier: 6.351A pdb=" N ASN H 431 " --> pdb=" O LYS H 405 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'H' and resid 418 through 423 removed outlier: 3.913A pdb=" N SER H 420 " --> pdb=" O LEU H 412 " (cutoff:3.500A) removed outlier: 7.026A pdb=" N THR H 409 " --> pdb=" O THR H 481 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N VAL H 413 " --> pdb=" O LYS H 477 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'H' and resid 618 through 620 removed outlier: 3.553A pdb=" N THR H 620 " --> pdb=" O LEU H 736 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N LEU H 736 " --> pdb=" O SER H 672 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N SER H 672 " --> pdb=" O LEU H 736 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ILE H 738 " --> pdb=" O VAL H 670 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N VAL H 670 " --> pdb=" O ILE H 738 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N GLU H 740 " --> pdb=" O ARG H 668 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N ARG H 668 " --> pdb=" O GLU H 740 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'H' and resid 618 through 620 removed outlier: 3.553A pdb=" N THR H 620 " --> pdb=" O LEU H 736 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N LEU H 736 " --> pdb=" O SER H 672 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N SER H 672 " --> pdb=" O LEU H 736 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ILE H 738 " --> pdb=" O VAL H 670 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N VAL H 670 " --> pdb=" O ILE H 738 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N GLU H 740 " --> pdb=" O ARG H 668 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N ARG H 668 " --> pdb=" O GLU H 740 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N TYR H 669 " --> pdb=" O PHE H 711 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N PHE H 711 " --> pdb=" O TYR H 669 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'H' and resid 653 through 658 removed outlier: 3.661A pdb=" N THR H 654 " --> pdb=" O LEU H 725 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ILE H 656 " --> pdb=" O ILE H 723 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ILE H 723 " --> pdb=" O ILE H 656 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'H' and resid 768 through 773 removed outlier: 3.819A pdb=" N GLY H 785 " --> pdb=" O ASP H 771 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ASN H 773 " --> pdb=" O ILE H 783 " (cutoff:3.500A) removed outlier: 5.674A pdb=" N ILE H 783 " --> pdb=" O ASN H 773 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'H' and resid 815 through 820 removed outlier: 6.268A pdb=" N VAL H 806 " --> pdb=" O ILE H 818 " (cutoff:3.500A) removed outlier: 5.262A pdb=" N THR H 820 " --> pdb=" O TYR H 804 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N TYR H 804 " --> pdb=" O THR H 820 " (cutoff:3.500A) removed outlier: 5.069A pdb=" N LYS H 803 " --> pdb=" O ILE H 863 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N ILE H 863 " --> pdb=" O LYS H 803 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N LEU H 858 " --> pdb=" O SER H 874 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N SER H 874 " --> pdb=" O LEU H 858 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ILE H 860 " --> pdb=" O VAL H 872 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'H' and resid 826 through 827 Processing sheet with id=AB5, first strand: chain 'I' and resid 235 through 238 removed outlier: 3.510A pdb=" N ILE I 241 " --> pdb=" O LYS I 238 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'I' and resid 300 through 301 removed outlier: 3.567A pdb=" N GLY I 301 " --> pdb=" O TYR I 396 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'I' and resid 364 through 367 removed outlier: 3.573A pdb=" N SER I 364 " --> pdb=" O SER I 330 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N SER I 330 " --> pdb=" O SER I 364 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N GLU I 305 " --> pdb=" O THR I 327 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'I' and resid 364 through 367 removed outlier: 3.573A pdb=" N SER I 364 " --> pdb=" O SER I 330 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N SER I 330 " --> pdb=" O SER I 364 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N GLU I 305 " --> pdb=" O THR I 327 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ILE I 460 " --> pdb=" O ILE I 389 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'I' and resid 352 through 353 removed outlier: 7.037A pdb=" N ASN I 352 " --> pdb=" O PHE I 580 " (cutoff:3.500A) removed outlier: 9.096A pdb=" N ILE I 611 " --> pdb=" O SER I 514 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N SER I 516 " --> pdb=" O ILE I 611 " (cutoff:3.500A) removed outlier: 7.959A pdb=" N ILE I 613 " --> pdb=" O SER I 516 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N ILE I 518 " --> pdb=" O ILE I 613 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL I 530 " --> pdb=" O ALA I 515 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'I' and resid 403 through 406 removed outlier: 6.351A pdb=" N ASN I 431 " --> pdb=" O LYS I 405 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'I' and resid 418 through 423 removed outlier: 3.912A pdb=" N SER I 420 " --> pdb=" O LEU I 412 " (cutoff:3.500A) removed outlier: 7.026A pdb=" N THR I 409 " --> pdb=" O THR I 481 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N VAL I 413 " --> pdb=" O LYS I 477 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'I' and resid 618 through 620 removed outlier: 3.552A pdb=" N THR I 620 " --> pdb=" O LEU I 736 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N LEU I 736 " --> pdb=" O SER I 672 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N SER I 672 " --> pdb=" O LEU I 736 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ILE I 738 " --> pdb=" O VAL I 670 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N VAL I 670 " --> pdb=" O ILE I 738 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N GLU I 740 " --> pdb=" O ARG I 668 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N ARG I 668 " --> pdb=" O GLU I 740 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'I' and resid 618 through 620 removed outlier: 3.552A pdb=" N THR I 620 " --> pdb=" O LEU I 736 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N LEU I 736 " --> pdb=" O SER I 672 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N SER I 672 " --> pdb=" O LEU I 736 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ILE I 738 " --> pdb=" O VAL I 670 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N VAL I 670 " --> pdb=" O ILE I 738 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N GLU I 740 " --> pdb=" O ARG I 668 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N ARG I 668 " --> pdb=" O GLU I 740 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N TYR I 669 " --> pdb=" O PHE I 711 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N PHE I 711 " --> pdb=" O TYR I 669 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'I' and resid 653 through 658 removed outlier: 3.660A pdb=" N THR I 654 " --> pdb=" O LEU I 725 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ILE I 656 " --> pdb=" O ILE I 723 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ILE I 723 " --> pdb=" O ILE I 656 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'I' and resid 768 through 773 removed outlier: 3.819A pdb=" N GLY I 785 " --> pdb=" O ASP I 771 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ASN I 773 " --> pdb=" O ILE I 783 " (cutoff:3.500A) removed outlier: 5.676A pdb=" N ILE I 783 " --> pdb=" O ASN I 773 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'I' and resid 815 through 820 removed outlier: 6.268A pdb=" N VAL I 806 " --> pdb=" O ILE I 818 " (cutoff:3.500A) removed outlier: 5.262A pdb=" N THR I 820 " --> pdb=" O TYR I 804 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N TYR I 804 " --> pdb=" O THR I 820 " (cutoff:3.500A) removed outlier: 5.069A pdb=" N LYS I 803 " --> pdb=" O ILE I 863 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N ILE I 863 " --> pdb=" O LYS I 803 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N LEU I 858 " --> pdb=" O SER I 874 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N SER I 874 " --> pdb=" O LEU I 858 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N ILE I 860 " --> pdb=" O VAL I 872 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'I' and resid 826 through 827 Processing sheet with id=AC9, first strand: chain 'J' and resid 235 through 238 removed outlier: 3.510A pdb=" N ILE J 241 " --> pdb=" O LYS J 238 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'J' and resid 300 through 301 removed outlier: 3.567A pdb=" N GLY J 301 " --> pdb=" O TYR J 396 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'J' and resid 364 through 367 removed outlier: 3.574A pdb=" N SER J 364 " --> pdb=" O SER J 330 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N SER J 330 " --> pdb=" O SER J 364 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N GLU J 305 " --> pdb=" O THR J 327 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'J' and resid 364 through 367 removed outlier: 3.574A pdb=" N SER J 364 " --> pdb=" O SER J 330 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N SER J 330 " --> pdb=" O SER J 364 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N GLU J 305 " --> pdb=" O THR J 327 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ILE J 460 " --> pdb=" O ILE J 389 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'J' and resid 352 through 353 removed outlier: 7.036A pdb=" N ASN J 352 " --> pdb=" O PHE J 580 " (cutoff:3.500A) removed outlier: 9.096A pdb=" N ILE J 611 " --> pdb=" O SER J 514 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N SER J 516 " --> pdb=" O ILE J 611 " (cutoff:3.500A) removed outlier: 7.960A pdb=" N ILE J 613 " --> pdb=" O SER J 516 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ILE J 518 " --> pdb=" O ILE J 613 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N VAL J 530 " --> pdb=" O ALA J 515 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'J' and resid 403 through 406 removed outlier: 6.351A pdb=" N ASN J 431 " --> pdb=" O LYS J 405 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'J' and resid 418 through 423 removed outlier: 3.913A pdb=" N SER J 420 " --> pdb=" O LEU J 412 " (cutoff:3.500A) removed outlier: 7.026A pdb=" N THR J 409 " --> pdb=" O THR J 481 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N VAL J 413 " --> pdb=" O LYS J 477 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'J' and resid 618 through 620 removed outlier: 3.553A pdb=" N THR J 620 " --> pdb=" O LEU J 736 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N LEU J 736 " --> pdb=" O SER J 672 " (cutoff:3.500A) removed outlier: 6.410A pdb=" N SER J 672 " --> pdb=" O LEU J 736 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N ILE J 738 " --> pdb=" O VAL J 670 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N VAL J 670 " --> pdb=" O ILE J 738 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N GLU J 740 " --> pdb=" O ARG J 668 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N ARG J 668 " --> pdb=" O GLU J 740 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'J' and resid 618 through 620 removed outlier: 3.553A pdb=" N THR J 620 " --> pdb=" O LEU J 736 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N LEU J 736 " --> pdb=" O SER J 672 " (cutoff:3.500A) removed outlier: 6.410A pdb=" N SER J 672 " --> pdb=" O LEU J 736 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N ILE J 738 " --> pdb=" O VAL J 670 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N VAL J 670 " --> pdb=" O ILE J 738 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N GLU J 740 " --> pdb=" O ARG J 668 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N ARG J 668 " --> pdb=" O GLU J 740 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N TYR J 669 " --> pdb=" O PHE J 711 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N PHE J 711 " --> pdb=" O TYR J 669 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'J' and resid 653 through 658 removed outlier: 3.662A pdb=" N THR J 654 " --> pdb=" O LEU J 725 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ILE J 656 " --> pdb=" O ILE J 723 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ILE J 723 " --> pdb=" O ILE J 656 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'J' and resid 768 through 773 removed outlier: 3.819A pdb=" N GLY J 785 " --> pdb=" O ASP J 771 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N ASN J 773 " --> pdb=" O ILE J 783 " (cutoff:3.500A) removed outlier: 5.674A pdb=" N ILE J 783 " --> pdb=" O ASN J 773 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'J' and resid 815 through 820 removed outlier: 6.268A pdb=" N VAL J 806 " --> pdb=" O ILE J 818 " (cutoff:3.500A) removed outlier: 5.262A pdb=" N THR J 820 " --> pdb=" O TYR J 804 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N TYR J 804 " --> pdb=" O THR J 820 " (cutoff:3.500A) removed outlier: 5.070A pdb=" N LYS J 803 " --> pdb=" O ILE J 863 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N ILE J 863 " --> pdb=" O LYS J 803 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N LEU J 858 " --> pdb=" O SER J 874 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N SER J 874 " --> pdb=" O LEU J 858 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ILE J 860 " --> pdb=" O VAL J 872 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'J' and resid 826 through 827 Processing sheet with id=AE4, first strand: chain 'K' and resid 235 through 238 removed outlier: 3.510A pdb=" N ILE K 241 " --> pdb=" O LYS K 238 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'K' and resid 300 through 301 removed outlier: 3.568A pdb=" N GLY K 301 " --> pdb=" O TYR K 396 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'K' and resid 364 through 367 removed outlier: 3.575A pdb=" N SER K 364 " --> pdb=" O SER K 330 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N SER K 330 " --> pdb=" O SER K 364 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N GLU K 305 " --> pdb=" O THR K 327 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LYS K 306 " --> pdb=" O ASN K 392 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'K' and resid 364 through 367 removed outlier: 3.575A pdb=" N SER K 364 " --> pdb=" O SER K 330 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N SER K 330 " --> pdb=" O SER K 364 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N GLU K 305 " --> pdb=" O THR K 327 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LYS K 306 " --> pdb=" O ASN K 392 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ILE K 460 " --> pdb=" O ILE K 389 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'K' and resid 352 through 353 removed outlier: 7.037A pdb=" N ASN K 352 " --> pdb=" O PHE K 580 " (cutoff:3.500A) removed outlier: 9.096A pdb=" N ILE K 611 " --> pdb=" O SER K 514 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N SER K 516 " --> pdb=" O ILE K 611 " (cutoff:3.500A) removed outlier: 7.960A pdb=" N ILE K 613 " --> pdb=" O SER K 516 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ILE K 518 " --> pdb=" O ILE K 613 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL K 530 " --> pdb=" O ALA K 515 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'K' and resid 403 through 406 removed outlier: 6.351A pdb=" N ASN K 431 " --> pdb=" O LYS K 405 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'K' and resid 418 through 423 removed outlier: 3.913A pdb=" N SER K 420 " --> pdb=" O LEU K 412 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N THR K 409 " --> pdb=" O THR K 481 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N VAL K 413 " --> pdb=" O LYS K 477 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'K' and resid 618 through 620 removed outlier: 3.552A pdb=" N THR K 620 " --> pdb=" O LEU K 736 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N LEU K 736 " --> pdb=" O SER K 672 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N SER K 672 " --> pdb=" O LEU K 736 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ILE K 738 " --> pdb=" O VAL K 670 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N VAL K 670 " --> pdb=" O ILE K 738 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N GLU K 740 " --> pdb=" O ARG K 668 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG K 668 " --> pdb=" O GLU K 740 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'K' and resid 618 through 620 removed outlier: 3.552A pdb=" N THR K 620 " --> pdb=" O LEU K 736 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N LEU K 736 " --> pdb=" O SER K 672 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N SER K 672 " --> pdb=" O LEU K 736 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ILE K 738 " --> pdb=" O VAL K 670 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N VAL K 670 " --> pdb=" O ILE K 738 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N GLU K 740 " --> pdb=" O ARG K 668 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG K 668 " --> pdb=" O GLU K 740 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N TYR K 669 " --> pdb=" O PHE K 711 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N PHE K 711 " --> pdb=" O TYR K 669 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'K' and resid 653 through 658 removed outlier: 3.661A pdb=" N THR K 654 " --> pdb=" O LEU K 725 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ILE K 656 " --> pdb=" O ILE K 723 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ILE K 723 " --> pdb=" O ILE K 656 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'K' and resid 768 through 773 removed outlier: 3.818A pdb=" N GLY K 785 " --> pdb=" O ASP K 771 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ASN K 773 " --> pdb=" O ILE K 783 " (cutoff:3.500A) removed outlier: 5.675A pdb=" N ILE K 783 " --> pdb=" O ASN K 773 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'K' and resid 815 through 820 removed outlier: 6.269A pdb=" N VAL K 806 " --> pdb=" O ILE K 818 " (cutoff:3.500A) removed outlier: 5.261A pdb=" N THR K 820 " --> pdb=" O TYR K 804 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N TYR K 804 " --> pdb=" O THR K 820 " (cutoff:3.500A) removed outlier: 5.070A pdb=" N LYS K 803 " --> pdb=" O ILE K 863 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N ILE K 863 " --> pdb=" O LYS K 803 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N LEU K 858 " --> pdb=" O SER K 874 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N SER K 874 " --> pdb=" O LEU K 858 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ILE K 860 " --> pdb=" O VAL K 872 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'K' and resid 826 through 827 Processing sheet with id=AF8, first strand: chain 'L' and resid 235 through 238 removed outlier: 3.510A pdb=" N ILE L 241 " --> pdb=" O LYS L 238 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'L' and resid 300 through 301 removed outlier: 3.567A pdb=" N GLY L 301 " --> pdb=" O TYR L 396 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'L' and resid 364 through 367 removed outlier: 3.574A pdb=" N SER L 364 " --> pdb=" O SER L 330 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N SER L 330 " --> pdb=" O SER L 364 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N GLU L 305 " --> pdb=" O THR L 327 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'L' and resid 364 through 367 removed outlier: 3.574A pdb=" N SER L 364 " --> pdb=" O SER L 330 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N SER L 330 " --> pdb=" O SER L 364 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N GLU L 305 " --> pdb=" O THR L 327 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ILE L 460 " --> pdb=" O ILE L 389 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'L' and resid 352 through 353 removed outlier: 7.037A pdb=" N ASN L 352 " --> pdb=" O PHE L 580 " (cutoff:3.500A) removed outlier: 9.095A pdb=" N ILE L 611 " --> pdb=" O SER L 514 " (cutoff:3.500A) removed outlier: 6.433A pdb=" N SER L 516 " --> pdb=" O ILE L 611 " (cutoff:3.500A) removed outlier: 7.960A pdb=" N ILE L 613 " --> pdb=" O SER L 516 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N ILE L 518 " --> pdb=" O ILE L 613 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL L 530 " --> pdb=" O ALA L 515 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'L' and resid 403 through 406 removed outlier: 6.352A pdb=" N ASN L 431 " --> pdb=" O LYS L 405 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'L' and resid 418 through 423 removed outlier: 3.914A pdb=" N SER L 420 " --> pdb=" O LEU L 412 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N THR L 409 " --> pdb=" O THR L 481 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N VAL L 413 " --> pdb=" O LYS L 477 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'L' and resid 618 through 620 removed outlier: 3.552A pdb=" N THR L 620 " --> pdb=" O LEU L 736 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N LEU L 736 " --> pdb=" O SER L 672 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N SER L 672 " --> pdb=" O LEU L 736 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ILE L 738 " --> pdb=" O VAL L 670 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N VAL L 670 " --> pdb=" O ILE L 738 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N GLU L 740 " --> pdb=" O ARG L 668 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG L 668 " --> pdb=" O GLU L 740 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'L' and resid 618 through 620 removed outlier: 3.552A pdb=" N THR L 620 " --> pdb=" O LEU L 736 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N LEU L 736 " --> pdb=" O SER L 672 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N SER L 672 " --> pdb=" O LEU L 736 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ILE L 738 " --> pdb=" O VAL L 670 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N VAL L 670 " --> pdb=" O ILE L 738 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N GLU L 740 " --> pdb=" O ARG L 668 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG L 668 " --> pdb=" O GLU L 740 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N TYR L 669 " --> pdb=" O PHE L 711 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N PHE L 711 " --> pdb=" O TYR L 669 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'L' and resid 653 through 658 removed outlier: 3.661A pdb=" N THR L 654 " --> pdb=" O LEU L 725 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ILE L 656 " --> pdb=" O ILE L 723 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ILE L 723 " --> pdb=" O ILE L 656 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'L' and resid 768 through 773 removed outlier: 3.818A pdb=" N GLY L 785 " --> pdb=" O ASP L 771 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N ASN L 773 " --> pdb=" O ILE L 783 " (cutoff:3.500A) removed outlier: 5.675A pdb=" N ILE L 783 " --> pdb=" O ASN L 773 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'L' and resid 815 through 820 removed outlier: 6.268A pdb=" N VAL L 806 " --> pdb=" O ILE L 818 " (cutoff:3.500A) removed outlier: 5.261A pdb=" N THR L 820 " --> pdb=" O TYR L 804 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N TYR L 804 " --> pdb=" O THR L 820 " (cutoff:3.500A) removed outlier: 5.069A pdb=" N LYS L 803 " --> pdb=" O ILE L 863 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N ILE L 863 " --> pdb=" O LYS L 803 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N LEU L 858 " --> pdb=" O SER L 874 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N SER L 874 " --> pdb=" O LEU L 858 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ILE L 860 " --> pdb=" O VAL L 872 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'L' and resid 826 through 827 Processing sheet with id=AH3, first strand: chain 'M' and resid 235 through 238 removed outlier: 3.511A pdb=" N ILE M 241 " --> pdb=" O LYS M 238 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'M' and resid 300 through 301 removed outlier: 3.567A pdb=" N GLY M 301 " --> pdb=" O TYR M 396 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'M' and resid 364 through 367 removed outlier: 3.574A pdb=" N SER M 364 " --> pdb=" O SER M 330 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N SER M 330 " --> pdb=" O SER M 364 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N GLU M 305 " --> pdb=" O THR M 327 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'M' and resid 364 through 367 removed outlier: 3.574A pdb=" N SER M 364 " --> pdb=" O SER M 330 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N SER M 330 " --> pdb=" O SER M 364 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N GLU M 305 " --> pdb=" O THR M 327 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ILE M 460 " --> pdb=" O ILE M 389 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'M' and resid 352 through 353 removed outlier: 7.036A pdb=" N ASN M 352 " --> pdb=" O PHE M 580 " (cutoff:3.500A) removed outlier: 9.095A pdb=" N ILE M 611 " --> pdb=" O SER M 514 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N SER M 516 " --> pdb=" O ILE M 611 " (cutoff:3.500A) removed outlier: 7.960A pdb=" N ILE M 613 " --> pdb=" O SER M 516 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N ILE M 518 " --> pdb=" O ILE M 613 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL M 530 " --> pdb=" O ALA M 515 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'M' and resid 403 through 406 removed outlier: 6.351A pdb=" N ASN M 431 " --> pdb=" O LYS M 405 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'M' and resid 418 through 423 removed outlier: 3.913A pdb=" N SER M 420 " --> pdb=" O LEU M 412 " (cutoff:3.500A) removed outlier: 7.026A pdb=" N THR M 409 " --> pdb=" O THR M 481 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N VAL M 413 " --> pdb=" O LYS M 477 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'M' and resid 618 through 620 removed outlier: 3.552A pdb=" N THR M 620 " --> pdb=" O LEU M 736 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N LEU M 736 " --> pdb=" O SER M 672 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N SER M 672 " --> pdb=" O LEU M 736 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ILE M 738 " --> pdb=" O VAL M 670 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N VAL M 670 " --> pdb=" O ILE M 738 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N GLU M 740 " --> pdb=" O ARG M 668 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N ARG M 668 " --> pdb=" O GLU M 740 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'M' and resid 618 through 620 removed outlier: 3.552A pdb=" N THR M 620 " --> pdb=" O LEU M 736 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N LEU M 736 " --> pdb=" O SER M 672 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N SER M 672 " --> pdb=" O LEU M 736 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ILE M 738 " --> pdb=" O VAL M 670 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N VAL M 670 " --> pdb=" O ILE M 738 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N GLU M 740 " --> pdb=" O ARG M 668 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N ARG M 668 " --> pdb=" O GLU M 740 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N TYR M 669 " --> pdb=" O PHE M 711 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N PHE M 711 " --> pdb=" O TYR M 669 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'M' and resid 653 through 658 removed outlier: 3.661A pdb=" N THR M 654 " --> pdb=" O LEU M 725 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ILE M 656 " --> pdb=" O ILE M 723 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ILE M 723 " --> pdb=" O ILE M 656 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'M' and resid 768 through 773 removed outlier: 3.819A pdb=" N GLY M 785 " --> pdb=" O ASP M 771 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ASN M 773 " --> pdb=" O ILE M 783 " (cutoff:3.500A) removed outlier: 5.675A pdb=" N ILE M 783 " --> pdb=" O ASN M 773 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'M' and resid 815 through 820 removed outlier: 6.268A pdb=" N VAL M 806 " --> pdb=" O ILE M 818 " (cutoff:3.500A) removed outlier: 5.262A pdb=" N THR M 820 " --> pdb=" O TYR M 804 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N TYR M 804 " --> pdb=" O THR M 820 " (cutoff:3.500A) removed outlier: 5.070A pdb=" N LYS M 803 " --> pdb=" O ILE M 863 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N ILE M 863 " --> pdb=" O LYS M 803 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N LEU M 858 " --> pdb=" O SER M 874 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N SER M 874 " --> pdb=" O LEU M 858 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ILE M 860 " --> pdb=" O VAL M 872 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'M' and resid 826 through 827 Processing sheet with id=AI7, first strand: chain 'N' and resid 235 through 238 removed outlier: 3.511A pdb=" N ILE N 241 " --> pdb=" O LYS N 238 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'N' and resid 300 through 301 removed outlier: 3.567A pdb=" N GLY N 301 " --> pdb=" O TYR N 396 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'N' and resid 364 through 367 removed outlier: 3.573A pdb=" N SER N 364 " --> pdb=" O SER N 330 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N SER N 330 " --> pdb=" O SER N 364 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N GLU N 305 " --> pdb=" O THR N 327 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'N' and resid 364 through 367 removed outlier: 3.573A pdb=" N SER N 364 " --> pdb=" O SER N 330 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N SER N 330 " --> pdb=" O SER N 364 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N GLU N 305 " --> pdb=" O THR N 327 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ILE N 460 " --> pdb=" O ILE N 389 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'N' and resid 352 through 353 removed outlier: 7.037A pdb=" N ASN N 352 " --> pdb=" O PHE N 580 " (cutoff:3.500A) removed outlier: 9.096A pdb=" N ILE N 611 " --> pdb=" O SER N 514 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N SER N 516 " --> pdb=" O ILE N 611 " (cutoff:3.500A) removed outlier: 7.960A pdb=" N ILE N 613 " --> pdb=" O SER N 516 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ILE N 518 " --> pdb=" O ILE N 613 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N VAL N 530 " --> pdb=" O ALA N 515 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'N' and resid 403 through 406 removed outlier: 6.351A pdb=" N ASN N 431 " --> pdb=" O LYS N 405 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'N' and resid 418 through 423 removed outlier: 3.913A pdb=" N SER N 420 " --> pdb=" O LEU N 412 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N THR N 409 " --> pdb=" O THR N 481 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N VAL N 413 " --> pdb=" O LYS N 477 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'N' and resid 618 through 620 removed outlier: 3.553A pdb=" N THR N 620 " --> pdb=" O LEU N 736 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N LEU N 736 " --> pdb=" O SER N 672 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N SER N 672 " --> pdb=" O LEU N 736 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ILE N 738 " --> pdb=" O VAL N 670 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N VAL N 670 " --> pdb=" O ILE N 738 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N GLU N 740 " --> pdb=" O ARG N 668 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG N 668 " --> pdb=" O GLU N 740 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'N' and resid 618 through 620 removed outlier: 3.553A pdb=" N THR N 620 " --> pdb=" O LEU N 736 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N LEU N 736 " --> pdb=" O SER N 672 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N SER N 672 " --> pdb=" O LEU N 736 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ILE N 738 " --> pdb=" O VAL N 670 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N VAL N 670 " --> pdb=" O ILE N 738 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N GLU N 740 " --> pdb=" O ARG N 668 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG N 668 " --> pdb=" O GLU N 740 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N TYR N 669 " --> pdb=" O PHE N 711 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N PHE N 711 " --> pdb=" O TYR N 669 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'N' and resid 653 through 658 removed outlier: 3.661A pdb=" N THR N 654 " --> pdb=" O LEU N 725 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ILE N 656 " --> pdb=" O ILE N 723 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ILE N 723 " --> pdb=" O ILE N 656 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'N' and resid 768 through 773 removed outlier: 3.819A pdb=" N GLY N 785 " --> pdb=" O ASP N 771 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ASN N 773 " --> pdb=" O ILE N 783 " (cutoff:3.500A) removed outlier: 5.675A pdb=" N ILE N 783 " --> pdb=" O ASN N 773 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'N' and resid 815 through 820 removed outlier: 6.268A pdb=" N VAL N 806 " --> pdb=" O ILE N 818 " (cutoff:3.500A) removed outlier: 5.261A pdb=" N THR N 820 " --> pdb=" O TYR N 804 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N TYR N 804 " --> pdb=" O THR N 820 " (cutoff:3.500A) removed outlier: 5.069A pdb=" N LYS N 803 " --> pdb=" O ILE N 863 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N ILE N 863 " --> pdb=" O LYS N 803 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N LEU N 858 " --> pdb=" O SER N 874 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N SER N 874 " --> pdb=" O LEU N 858 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N ILE N 860 " --> pdb=" O VAL N 872 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'N' and resid 826 through 827 Processing sheet with id=AK2, first strand: chain 'A' and resid 235 through 238 removed outlier: 3.504A pdb=" N ILE A 241 " --> pdb=" O LYS A 238 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'A' and resid 366 through 367 removed outlier: 4.286A pdb=" N GLU A 305 " --> pdb=" O THR A 327 " (cutoff:3.500A) removed outlier: 5.538A pdb=" N VAL A 302 " --> pdb=" O TYR A 396 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N TYR A 396 " --> pdb=" O VAL A 302 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N MET A 304 " --> pdb=" O ARG A 394 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N ARG A 394 " --> pdb=" O MET A 304 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ILE A 460 " --> pdb=" O ILE A 389 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'A' and resid 352 through 353 removed outlier: 6.622A pdb=" N ASN A 352 " --> pdb=" O PHE A 580 " (cutoff:3.500A) removed outlier: 8.757A pdb=" N ILE A 611 " --> pdb=" O SER A 514 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N SER A 516 " --> pdb=" O ILE A 611 " (cutoff:3.500A) removed outlier: 7.982A pdb=" N ILE A 613 " --> pdb=" O SER A 516 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N ILE A 518 " --> pdb=" O ILE A 613 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'A' and resid 418 through 423 removed outlier: 4.153A pdb=" N SER A 420 " --> pdb=" O LEU A 412 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N LYS A 405 " --> pdb=" O GLY A 485 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N GLY A 485 " --> pdb=" O LYS A 405 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N THR A 407 " --> pdb=" O VAL A 483 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N VAL A 483 " --> pdb=" O THR A 407 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N THR A 409 " --> pdb=" O THR A 481 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'A' and resid 619 through 620 removed outlier: 5.531A pdb=" N LEU A 733 " --> pdb=" O LYS A 676 " (cutoff:3.500A) removed outlier: 7.687A pdb=" N LYS A 676 " --> pdb=" O LEU A 733 " (cutoff:3.500A) removed outlier: 6.004A pdb=" N ASN A 735 " --> pdb=" O TYR A 674 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N TYR A 674 " --> pdb=" O ASN A 735 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N ARG A 668 " --> pdb=" O LEU A 741 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'A' and resid 653 through 654 Processing sheet with id=AK8, first strand: chain 'A' and resid 653 through 654 removed outlier: 3.759A pdb=" N ILE A 688 " --> pdb=" O LYS A 694 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS A 694 " --> pdb=" O ILE A 688 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'A' and resid 768 through 773 removed outlier: 3.521A pdb=" N GLY A 785 " --> pdb=" O ASP A 771 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N ASN A 773 " --> pdb=" O ILE A 783 " (cutoff:3.500A) removed outlier: 5.494A pdb=" N ILE A 783 " --> pdb=" O ASN A 773 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'A' and resid 816 through 819 removed outlier: 6.304A pdb=" N VAL A 806 " --> pdb=" O ILE A 818 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N LYS A 803 " --> pdb=" O ILE A 863 " (cutoff:3.500A) removed outlier: 5.743A pdb=" N ILE A 863 " --> pdb=" O LYS A 803 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU A 858 " --> pdb=" O SER A 874 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N SER A 874 " --> pdb=" O LEU A 858 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N ILE A 860 " --> pdb=" O VAL A 872 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'A' and resid 826 through 827 Processing sheet with id=AL3, first strand: chain 'B' and resid 235 through 238 removed outlier: 3.504A pdb=" N ILE B 241 " --> pdb=" O LYS B 238 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'B' and resid 366 through 367 removed outlier: 4.288A pdb=" N GLU B 305 " --> pdb=" O THR B 327 " (cutoff:3.500A) removed outlier: 5.539A pdb=" N VAL B 302 " --> pdb=" O TYR B 396 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N TYR B 396 " --> pdb=" O VAL B 302 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N MET B 304 " --> pdb=" O ARG B 394 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N ARG B 394 " --> pdb=" O MET B 304 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ILE B 460 " --> pdb=" O ILE B 389 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'B' and resid 352 through 353 removed outlier: 6.623A pdb=" N ASN B 352 " --> pdb=" O PHE B 580 " (cutoff:3.500A) removed outlier: 8.757A pdb=" N ILE B 611 " --> pdb=" O SER B 514 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N SER B 516 " --> pdb=" O ILE B 611 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N ILE B 613 " --> pdb=" O SER B 516 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N ILE B 518 " --> pdb=" O ILE B 613 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'B' and resid 418 through 423 removed outlier: 4.154A pdb=" N SER B 420 " --> pdb=" O LEU B 412 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N LYS B 405 " --> pdb=" O GLY B 485 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N GLY B 485 " --> pdb=" O LYS B 405 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N THR B 407 " --> pdb=" O VAL B 483 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N VAL B 483 " --> pdb=" O THR B 407 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N THR B 409 " --> pdb=" O THR B 481 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'B' and resid 619 through 620 removed outlier: 5.532A pdb=" N LEU B 733 " --> pdb=" O LYS B 676 " (cutoff:3.500A) removed outlier: 7.688A pdb=" N LYS B 676 " --> pdb=" O LEU B 733 " (cutoff:3.500A) removed outlier: 6.002A pdb=" N ASN B 735 " --> pdb=" O TYR B 674 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N TYR B 674 " --> pdb=" O ASN B 735 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N ARG B 668 " --> pdb=" O LEU B 741 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'B' and resid 653 through 654 Processing sheet with id=AL9, first strand: chain 'B' and resid 653 through 654 removed outlier: 3.758A pdb=" N ILE B 688 " --> pdb=" O LYS B 694 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS B 694 " --> pdb=" O ILE B 688 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'B' and resid 768 through 773 removed outlier: 3.522A pdb=" N GLY B 785 " --> pdb=" O ASP B 771 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N ASN B 773 " --> pdb=" O ILE B 783 " (cutoff:3.500A) removed outlier: 5.494A pdb=" N ILE B 783 " --> pdb=" O ASN B 773 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'B' and resid 816 through 819 removed outlier: 6.305A pdb=" N VAL B 806 " --> pdb=" O ILE B 818 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N LYS B 803 " --> pdb=" O ILE B 863 " (cutoff:3.500A) removed outlier: 5.744A pdb=" N ILE B 863 " --> pdb=" O LYS B 803 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU B 858 " --> pdb=" O SER B 874 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N SER B 874 " --> pdb=" O LEU B 858 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ILE B 860 " --> pdb=" O VAL B 872 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'B' and resid 826 through 827 Processing sheet with id=AM4, first strand: chain 'C' and resid 235 through 238 removed outlier: 3.503A pdb=" N ILE C 241 " --> pdb=" O LYS C 238 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'C' and resid 366 through 367 removed outlier: 4.287A pdb=" N GLU C 305 " --> pdb=" O THR C 327 " (cutoff:3.500A) removed outlier: 5.538A pdb=" N VAL C 302 " --> pdb=" O TYR C 396 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N TYR C 396 " --> pdb=" O VAL C 302 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N MET C 304 " --> pdb=" O ARG C 394 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N ARG C 394 " --> pdb=" O MET C 304 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ILE C 460 " --> pdb=" O ILE C 389 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'C' and resid 352 through 353 removed outlier: 6.623A pdb=" N ASN C 352 " --> pdb=" O PHE C 580 " (cutoff:3.500A) removed outlier: 8.757A pdb=" N ILE C 611 " --> pdb=" O SER C 514 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N SER C 516 " --> pdb=" O ILE C 611 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N ILE C 613 " --> pdb=" O SER C 516 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N ILE C 518 " --> pdb=" O ILE C 613 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'C' and resid 418 through 423 removed outlier: 4.154A pdb=" N SER C 420 " --> pdb=" O LEU C 412 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N LYS C 405 " --> pdb=" O GLY C 485 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N GLY C 485 " --> pdb=" O LYS C 405 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR C 407 " --> pdb=" O VAL C 483 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N VAL C 483 " --> pdb=" O THR C 407 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N THR C 409 " --> pdb=" O THR C 481 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'C' and resid 619 through 620 removed outlier: 5.532A pdb=" N LEU C 733 " --> pdb=" O LYS C 676 " (cutoff:3.500A) removed outlier: 7.687A pdb=" N LYS C 676 " --> pdb=" O LEU C 733 " (cutoff:3.500A) removed outlier: 6.004A pdb=" N ASN C 735 " --> pdb=" O TYR C 674 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N TYR C 674 " --> pdb=" O ASN C 735 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N ARG C 668 " --> pdb=" O LEU C 741 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'C' and resid 653 through 654 Processing sheet with id=AN1, first strand: chain 'C' and resid 653 through 654 removed outlier: 3.759A pdb=" N ILE C 688 " --> pdb=" O LYS C 694 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS C 694 " --> pdb=" O ILE C 688 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'C' and resid 768 through 773 removed outlier: 3.521A pdb=" N GLY C 785 " --> pdb=" O ASP C 771 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N ASN C 773 " --> pdb=" O ILE C 783 " (cutoff:3.500A) removed outlier: 5.493A pdb=" N ILE C 783 " --> pdb=" O ASN C 773 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'C' and resid 816 through 819 removed outlier: 6.305A pdb=" N VAL C 806 " --> pdb=" O ILE C 818 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N LYS C 803 " --> pdb=" O ILE C 863 " (cutoff:3.500A) removed outlier: 5.744A pdb=" N ILE C 863 " --> pdb=" O LYS C 803 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU C 858 " --> pdb=" O SER C 874 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N SER C 874 " --> pdb=" O LEU C 858 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ILE C 860 " --> pdb=" O VAL C 872 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'C' and resid 826 through 827 Processing sheet with id=AN5, first strand: chain 'D' and resid 235 through 238 removed outlier: 3.504A pdb=" N ILE D 241 " --> pdb=" O LYS D 238 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'D' and resid 366 through 367 removed outlier: 4.287A pdb=" N GLU D 305 " --> pdb=" O THR D 327 " (cutoff:3.500A) removed outlier: 5.538A pdb=" N VAL D 302 " --> pdb=" O TYR D 396 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N TYR D 396 " --> pdb=" O VAL D 302 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N MET D 304 " --> pdb=" O ARG D 394 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N ARG D 394 " --> pdb=" O MET D 304 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ILE D 460 " --> pdb=" O ILE D 389 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'D' and resid 352 through 353 removed outlier: 6.623A pdb=" N ASN D 352 " --> pdb=" O PHE D 580 " (cutoff:3.500A) removed outlier: 8.757A pdb=" N ILE D 611 " --> pdb=" O SER D 514 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N SER D 516 " --> pdb=" O ILE D 611 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N ILE D 613 " --> pdb=" O SER D 516 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N ILE D 518 " --> pdb=" O ILE D 613 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'D' and resid 418 through 423 removed outlier: 4.153A pdb=" N SER D 420 " --> pdb=" O LEU D 412 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N LYS D 405 " --> pdb=" O GLY D 485 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N GLY D 485 " --> pdb=" O LYS D 405 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N THR D 407 " --> pdb=" O VAL D 483 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N VAL D 483 " --> pdb=" O THR D 407 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N THR D 409 " --> pdb=" O THR D 481 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'D' and resid 619 through 620 removed outlier: 5.532A pdb=" N LEU D 733 " --> pdb=" O LYS D 676 " (cutoff:3.500A) removed outlier: 7.688A pdb=" N LYS D 676 " --> pdb=" O LEU D 733 " (cutoff:3.500A) removed outlier: 6.003A pdb=" N ASN D 735 " --> pdb=" O TYR D 674 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N TYR D 674 " --> pdb=" O ASN D 735 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N ARG D 668 " --> pdb=" O LEU D 741 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'D' and resid 653 through 654 Processing sheet with id=AO2, first strand: chain 'D' and resid 653 through 654 removed outlier: 3.759A pdb=" N ILE D 688 " --> pdb=" O LYS D 694 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS D 694 " --> pdb=" O ILE D 688 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'D' and resid 768 through 773 removed outlier: 3.522A pdb=" N GLY D 785 " --> pdb=" O ASP D 771 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N ASN D 773 " --> pdb=" O ILE D 783 " (cutoff:3.500A) removed outlier: 5.493A pdb=" N ILE D 783 " --> pdb=" O ASN D 773 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'D' and resid 816 through 819 removed outlier: 6.305A pdb=" N VAL D 806 " --> pdb=" O ILE D 818 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N LYS D 803 " --> pdb=" O ILE D 863 " (cutoff:3.500A) removed outlier: 5.743A pdb=" N ILE D 863 " --> pdb=" O LYS D 803 " (cutoff:3.500A) removed outlier: 6.744A pdb=" N LEU D 858 " --> pdb=" O SER D 874 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N SER D 874 " --> pdb=" O LEU D 858 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ILE D 860 " --> pdb=" O VAL D 872 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'D' and resid 826 through 827 Processing sheet with id=AO6, first strand: chain 'E' and resid 235 through 238 removed outlier: 3.504A pdb=" N ILE E 241 " --> pdb=" O LYS E 238 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'E' and resid 366 through 367 removed outlier: 4.288A pdb=" N GLU E 305 " --> pdb=" O THR E 327 " (cutoff:3.500A) removed outlier: 5.538A pdb=" N VAL E 302 " --> pdb=" O TYR E 396 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N TYR E 396 " --> pdb=" O VAL E 302 " (cutoff:3.500A) removed outlier: 5.202A pdb=" N MET E 304 " --> pdb=" O ARG E 394 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N ARG E 394 " --> pdb=" O MET E 304 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ILE E 460 " --> pdb=" O ILE E 389 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'E' and resid 352 through 353 removed outlier: 6.623A pdb=" N ASN E 352 " --> pdb=" O PHE E 580 " (cutoff:3.500A) removed outlier: 8.757A pdb=" N ILE E 611 " --> pdb=" O SER E 514 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N SER E 516 " --> pdb=" O ILE E 611 " (cutoff:3.500A) removed outlier: 7.982A pdb=" N ILE E 613 " --> pdb=" O SER E 516 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N ILE E 518 " --> pdb=" O ILE E 613 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'E' and resid 418 through 423 removed outlier: 4.153A pdb=" N SER E 420 " --> pdb=" O LEU E 412 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N LYS E 405 " --> pdb=" O GLY E 485 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N GLY E 485 " --> pdb=" O LYS E 405 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR E 407 " --> pdb=" O VAL E 483 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N VAL E 483 " --> pdb=" O THR E 407 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N THR E 409 " --> pdb=" O THR E 481 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'E' and resid 619 through 620 removed outlier: 5.532A pdb=" N LEU E 733 " --> pdb=" O LYS E 676 " (cutoff:3.500A) removed outlier: 7.687A pdb=" N LYS E 676 " --> pdb=" O LEU E 733 " (cutoff:3.500A) removed outlier: 6.003A pdb=" N ASN E 735 " --> pdb=" O TYR E 674 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N TYR E 674 " --> pdb=" O ASN E 735 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N ARG E 668 " --> pdb=" O LEU E 741 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'E' and resid 653 through 654 Processing sheet with id=AP3, first strand: chain 'E' and resid 653 through 654 removed outlier: 3.759A pdb=" N ILE E 688 " --> pdb=" O LYS E 694 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS E 694 " --> pdb=" O ILE E 688 " (cutoff:3.500A) Processing sheet with id=AP4, first strand: chain 'E' and resid 768 through 773 removed outlier: 3.522A pdb=" N GLY E 785 " --> pdb=" O ASP E 771 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N ASN E 773 " --> pdb=" O ILE E 783 " (cutoff:3.500A) removed outlier: 5.493A pdb=" N ILE E 783 " --> pdb=" O ASN E 773 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'E' and resid 816 through 819 removed outlier: 6.306A pdb=" N VAL E 806 " --> pdb=" O ILE E 818 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N LYS E 803 " --> pdb=" O ILE E 863 " (cutoff:3.500A) removed outlier: 5.744A pdb=" N ILE E 863 " --> pdb=" O LYS E 803 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU E 858 " --> pdb=" O SER E 874 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N SER E 874 " --> pdb=" O LEU E 858 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ILE E 860 " --> pdb=" O VAL E 872 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'E' and resid 826 through 827 Processing sheet with id=AP7, first strand: chain 'F' and resid 235 through 238 removed outlier: 3.503A pdb=" N ILE F 241 " --> pdb=" O LYS F 238 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'F' and resid 366 through 367 removed outlier: 4.287A pdb=" N GLU F 305 " --> pdb=" O THR F 327 " (cutoff:3.500A) removed outlier: 5.538A pdb=" N VAL F 302 " --> pdb=" O TYR F 396 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N TYR F 396 " --> pdb=" O VAL F 302 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N MET F 304 " --> pdb=" O ARG F 394 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N ARG F 394 " --> pdb=" O MET F 304 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ILE F 460 " --> pdb=" O ILE F 389 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 'F' and resid 352 through 353 removed outlier: 6.623A pdb=" N ASN F 352 " --> pdb=" O PHE F 580 " (cutoff:3.500A) removed outlier: 8.757A pdb=" N ILE F 611 " --> pdb=" O SER F 514 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N SER F 516 " --> pdb=" O ILE F 611 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N ILE F 613 " --> pdb=" O SER F 516 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N ILE F 518 " --> pdb=" O ILE F 613 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'F' and resid 418 through 423 removed outlier: 4.154A pdb=" N SER F 420 " --> pdb=" O LEU F 412 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N LYS F 405 " --> pdb=" O GLY F 485 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N GLY F 485 " --> pdb=" O LYS F 405 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR F 407 " --> pdb=" O VAL F 483 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N VAL F 483 " --> pdb=" O THR F 407 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N THR F 409 " --> pdb=" O THR F 481 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain 'F' and resid 619 through 620 removed outlier: 5.532A pdb=" N LEU F 733 " --> pdb=" O LYS F 676 " (cutoff:3.500A) removed outlier: 7.688A pdb=" N LYS F 676 " --> pdb=" O LEU F 733 " (cutoff:3.500A) removed outlier: 6.003A pdb=" N ASN F 735 " --> pdb=" O TYR F 674 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N TYR F 674 " --> pdb=" O ASN F 735 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N ARG F 668 " --> pdb=" O LEU F 741 " (cutoff:3.500A) Processing sheet with id=AQ3, first strand: chain 'F' and resid 653 through 654 Processing sheet with id=AQ4, first strand: chain 'F' and resid 653 through 654 removed outlier: 3.759A pdb=" N ILE F 688 " --> pdb=" O LYS F 694 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS F 694 " --> pdb=" O ILE F 688 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'F' and resid 768 through 773 removed outlier: 3.522A pdb=" N GLY F 785 " --> pdb=" O ASP F 771 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N ASN F 773 " --> pdb=" O ILE F 783 " (cutoff:3.500A) removed outlier: 5.493A pdb=" N ILE F 783 " --> pdb=" O ASN F 773 " (cutoff:3.500A) Processing sheet with id=AQ6, first strand: chain 'F' and resid 816 through 819 removed outlier: 6.305A pdb=" N VAL F 806 " --> pdb=" O ILE F 818 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N LYS F 803 " --> pdb=" O ILE F 863 " (cutoff:3.500A) removed outlier: 5.744A pdb=" N ILE F 863 " --> pdb=" O LYS F 803 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU F 858 " --> pdb=" O SER F 874 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N SER F 874 " --> pdb=" O LEU F 858 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ILE F 860 " --> pdb=" O VAL F 872 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain 'F' and resid 826 through 827 Processing sheet with id=AQ8, first strand: chain 'G' and resid 235 through 238 removed outlier: 3.504A pdb=" N ILE G 241 " --> pdb=" O LYS G 238 " (cutoff:3.500A) Processing sheet with id=AQ9, first strand: chain 'G' and resid 366 through 367 removed outlier: 4.287A pdb=" N GLU G 305 " --> pdb=" O THR G 327 " (cutoff:3.500A) removed outlier: 5.538A pdb=" N VAL G 302 " --> pdb=" O TYR G 396 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N TYR G 396 " --> pdb=" O VAL G 302 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N MET G 304 " --> pdb=" O ARG G 394 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N ARG G 394 " --> pdb=" O MET G 304 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ILE G 460 " --> pdb=" O ILE G 389 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain 'G' and resid 352 through 353 removed outlier: 6.623A pdb=" N ASN G 352 " --> pdb=" O PHE G 580 " (cutoff:3.500A) removed outlier: 8.757A pdb=" N ILE G 611 " --> pdb=" O SER G 514 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N SER G 516 " --> pdb=" O ILE G 611 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N ILE G 613 " --> pdb=" O SER G 516 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N ILE G 518 " --> pdb=" O ILE G 613 " (cutoff:3.500A) Processing sheet with id=AR2, first strand: chain 'G' and resid 418 through 423 removed outlier: 4.154A pdb=" N SER G 420 " --> pdb=" O LEU G 412 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N LYS G 405 " --> pdb=" O GLY G 485 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N GLY G 485 " --> pdb=" O LYS G 405 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N THR G 407 " --> pdb=" O VAL G 483 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N VAL G 483 " --> pdb=" O THR G 407 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N THR G 409 " --> pdb=" O THR G 481 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain 'G' and resid 619 through 620 removed outlier: 5.532A pdb=" N LEU G 733 " --> pdb=" O LYS G 676 " (cutoff:3.500A) removed outlier: 7.687A pdb=" N LYS G 676 " --> pdb=" O LEU G 733 " (cutoff:3.500A) removed outlier: 6.004A pdb=" N ASN G 735 " --> pdb=" O TYR G 674 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N TYR G 674 " --> pdb=" O ASN G 735 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N ARG G 668 " --> pdb=" O LEU G 741 " (cutoff:3.500A) Processing sheet with id=AR4, first strand: chain 'G' and resid 653 through 654 Processing sheet with id=AR5, first strand: chain 'G' and resid 653 through 654 removed outlier: 3.759A pdb=" N ILE G 688 " --> pdb=" O LYS G 694 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS G 694 " --> pdb=" O ILE G 688 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain 'G' and resid 768 through 773 removed outlier: 3.521A pdb=" N GLY G 785 " --> pdb=" O ASP G 771 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N ASN G 773 " --> pdb=" O ILE G 783 " (cutoff:3.500A) removed outlier: 5.494A pdb=" N ILE G 783 " --> pdb=" O ASN G 773 " (cutoff:3.500A) Processing sheet with id=AR7, first strand: chain 'G' and resid 816 through 819 removed outlier: 6.305A pdb=" N VAL G 806 " --> pdb=" O ILE G 818 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N LYS G 803 " --> pdb=" O ILE G 863 " (cutoff:3.500A) removed outlier: 5.743A pdb=" N ILE G 863 " --> pdb=" O LYS G 803 " (cutoff:3.500A) removed outlier: 6.744A pdb=" N LEU G 858 " --> pdb=" O SER G 874 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N SER G 874 " --> pdb=" O LEU G 858 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ILE G 860 " --> pdb=" O VAL G 872 " (cutoff:3.500A) Processing sheet with id=AR8, first strand: chain 'G' and resid 826 through 827 1788 hydrogen bonds defined for protein. 4545 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: 30.59 Time building geometry restraints manager: 24.10 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.33: 22455 1.33 - 1.45: 10623 1.45 - 1.57: 40716 1.57 - 1.69: 0 1.69 - 1.80: 266 Bond restraints: 74060 Sorted by residual: bond pdb=" C PHE K 788 " pdb=" N ALA K 789 " ideal model delta sigma weight residual 1.329 1.286 0.042 1.60e-02 3.91e+03 6.98e+00 bond pdb=" C PHE L 788 " pdb=" N ALA L 789 " ideal model delta sigma weight residual 1.329 1.287 0.042 1.60e-02 3.91e+03 6.86e+00 bond pdb=" C PHE N 788 " pdb=" N ALA N 789 " ideal model delta sigma weight residual 1.329 1.287 0.042 1.60e-02 3.91e+03 6.84e+00 bond pdb=" C PHE J 788 " pdb=" N ALA J 789 " ideal model delta sigma weight residual 1.329 1.287 0.042 1.60e-02 3.91e+03 6.82e+00 bond pdb=" C PHE H 788 " pdb=" N ALA H 789 " ideal model delta sigma weight residual 1.329 1.287 0.042 1.60e-02 3.91e+03 6.74e+00 ... (remaining 74055 not shown) Histogram of bond angle deviations from ideal: 98.88 - 105.92: 1415 105.92 - 112.95: 39455 112.95 - 119.99: 25824 119.99 - 127.02: 33317 127.02 - 134.06: 523 Bond angle restraints: 100534 Sorted by residual: angle pdb=" N ASN N 636 " pdb=" CA ASN N 636 " pdb=" CB ASN N 636 " ideal model delta sigma weight residual 114.17 109.31 4.86 1.14e+00 7.69e-01 1.82e+01 angle pdb=" N ASN K 636 " pdb=" CA ASN K 636 " pdb=" CB ASN K 636 " ideal model delta sigma weight residual 114.17 109.34 4.83 1.14e+00 7.69e-01 1.80e+01 angle pdb=" N ASN J 636 " pdb=" CA ASN J 636 " pdb=" CB ASN J 636 " ideal model delta sigma weight residual 114.17 109.34 4.83 1.14e+00 7.69e-01 1.79e+01 angle pdb=" N ASN M 636 " pdb=" CA ASN M 636 " pdb=" CB ASN M 636 " ideal model delta sigma weight residual 114.17 109.35 4.82 1.14e+00 7.69e-01 1.79e+01 angle pdb=" N ASN L 636 " pdb=" CA ASN L 636 " pdb=" CB ASN L 636 " ideal model delta sigma weight residual 114.17 109.35 4.82 1.14e+00 7.69e-01 1.79e+01 ... (remaining 100529 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.55: 38110 17.55 - 35.10: 4972 35.10 - 52.65: 1380 52.65 - 70.20: 408 70.20 - 87.75: 84 Dihedral angle restraints: 44954 sinusoidal: 17822 harmonic: 27132 Sorted by residual: dihedral pdb=" CA THR F 637 " pdb=" C THR F 637 " pdb=" N THR F 638 " pdb=" CA THR F 638 " ideal model delta harmonic sigma weight residual 180.00 127.49 52.51 0 5.00e+00 4.00e-02 1.10e+02 dihedral pdb=" CA THR C 637 " pdb=" C THR C 637 " pdb=" N THR C 638 " pdb=" CA THR C 638 " ideal model delta harmonic sigma weight residual 180.00 127.54 52.46 0 5.00e+00 4.00e-02 1.10e+02 dihedral pdb=" CA THR B 637 " pdb=" C THR B 637 " pdb=" N THR B 638 " pdb=" CA THR B 638 " ideal model delta harmonic sigma weight residual 180.00 127.55 52.45 0 5.00e+00 4.00e-02 1.10e+02 ... (remaining 44951 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.112: 10796 0.112 - 0.225: 502 0.225 - 0.337: 7 0.337 - 0.450: 0 0.450 - 0.562: 7 Chirality restraints: 11312 Sorted by residual: chirality pdb=" CB THR H 637 " pdb=" CA THR H 637 " pdb=" OG1 THR H 637 " pdb=" CG2 THR H 637 " both_signs ideal model delta sigma weight residual False 2.55 1.99 0.56 2.00e-01 2.50e+01 7.89e+00 chirality pdb=" CB THR N 637 " pdb=" CA THR N 637 " pdb=" OG1 THR N 637 " pdb=" CG2 THR N 637 " both_signs ideal model delta sigma weight residual False 2.55 1.99 0.56 2.00e-01 2.50e+01 7.89e+00 chirality pdb=" CB THR I 637 " pdb=" CA THR I 637 " pdb=" OG1 THR I 637 " pdb=" CG2 THR I 637 " both_signs ideal model delta sigma weight residual False 2.55 1.99 0.56 2.00e-01 2.50e+01 7.89e+00 ... (remaining 11309 not shown) Planarity restraints: 13132 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ASN M 636 " -0.012 2.00e-02 2.50e+03 2.49e-02 6.18e+00 pdb=" C ASN M 636 " 0.043 2.00e-02 2.50e+03 pdb=" O ASN M 636 " -0.016 2.00e-02 2.50e+03 pdb=" N THR M 637 " -0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASN N 636 " -0.012 2.00e-02 2.50e+03 2.48e-02 6.16e+00 pdb=" C ASN N 636 " 0.043 2.00e-02 2.50e+03 pdb=" O ASN N 636 " -0.016 2.00e-02 2.50e+03 pdb=" N THR N 637 " -0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASN L 636 " 0.012 2.00e-02 2.50e+03 2.46e-02 6.03e+00 pdb=" C ASN L 636 " -0.042 2.00e-02 2.50e+03 pdb=" O ASN L 636 " 0.016 2.00e-02 2.50e+03 pdb=" N THR L 637 " 0.015 2.00e-02 2.50e+03 ... (remaining 13129 not shown) Histogram of nonbonded interaction distances: 1.96 - 2.55: 1347 2.55 - 3.14: 59811 3.14 - 3.72: 109683 3.72 - 4.31: 163121 4.31 - 4.90: 272459 Nonbonded interactions: 606421 Sorted by model distance: nonbonded pdb=" OG1 THR M 498 " pdb=" OD1 ASP N 505 " model vdw 1.959 2.440 nonbonded pdb=" N ASP M 239 " pdb=" OE2 GLU N 539 " model vdw 2.026 2.520 nonbonded pdb=" O LYS M 283 " pdb=" OG SER N 512 " model vdw 2.061 2.440 nonbonded pdb=" NH1 ARG M 859 " pdb=" OD1 ASP M 876 " model vdw 2.082 2.520 nonbonded pdb=" NH1 ARG I 859 " pdb=" OD1 ASP I 876 " model vdw 2.082 2.520 ... (remaining 606416 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.760 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.050 Extract box with map and model: 16.230 Check model and map are aligned: 0.790 Set scattering table: 0.500 Process input model: 151.300 Find NCS groups from input model: 4.070 Set up NCS constraints: 0.610 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.630 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 181.960 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6855 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 : 0.008 0.072 74060 Z= 0.543 Angle : 0.857 11.388 100534 Z= 0.485 Chirality : 0.055 0.562 11312 Planarity : 0.005 0.060 13132 Dihedral : 17.993 87.749 27622 Min Nonbonded Distance : 1.959 Molprobity Statistics. All-atom Clashscore : 17.65 Ramachandran Plot: Outliers : 0.68 % Allowed : 16.16 % Favored : 83.15 % Rotamer: Outliers : 11.86 % Allowed : 19.77 % Favored : 68.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.70 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.71 % 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: -4.51 (0.07), residues: 9212 helix: -3.25 (0.10), residues: 1064 sheet: -1.93 (0.11), residues: 1876 loop : -3.55 (0.06), residues: 6272 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP I 632 HIS 0.008 0.002 HIS L 359 PHE 0.017 0.002 PHE D 455 TYR 0.016 0.002 TYR N 855 ARG 0.004 0.000 ARG I 805 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18424 Ramachandran restraints generated. 9212 Oldfield, 0 Emsley, 9212 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18424 Ramachandran restraints generated. 9212 Oldfield, 0 Emsley, 9212 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1855 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 973 poor density : 882 time to evaluate : 6.199 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: H 361 THR cc_start: 0.7486 (OUTLIER) cc_final: 0.7226 (p) REVERT: H 453 ASP cc_start: 0.1756 (OUTLIER) cc_final: 0.1005 (m-30) REVERT: H 600 ILE cc_start: 0.7784 (OUTLIER) cc_final: 0.7435 (mt) REVERT: H 636 ASN cc_start: 0.3497 (OUTLIER) cc_final: 0.3013 (t0) REVERT: H 683 SER cc_start: 0.2834 (OUTLIER) cc_final: 0.2454 (p) REVERT: H 750 GLU cc_start: 0.5113 (OUTLIER) cc_final: 0.3338 (mp0) REVERT: I 232 ARG cc_start: 0.8327 (ttm110) cc_final: 0.8083 (mtt180) REVERT: I 422 ILE cc_start: 0.7556 (OUTLIER) cc_final: 0.7286 (tp) REVERT: I 453 ASP cc_start: 0.2068 (OUTLIER) cc_final: 0.1427 (m-30) REVERT: I 462 ILE cc_start: 0.6875 (pt) cc_final: 0.6567 (pt) REVERT: I 596 SER cc_start: 0.7523 (OUTLIER) cc_final: 0.7192 (m) REVERT: I 632 TRP cc_start: 0.5824 (m100) cc_final: 0.5310 (m100) REVERT: I 750 GLU cc_start: 0.4700 (OUTLIER) cc_final: 0.2860 (mp0) REVERT: J 453 ASP cc_start: 0.2686 (OUTLIER) cc_final: 0.2421 (m-30) REVERT: J 462 ILE cc_start: 0.6994 (pt) cc_final: 0.6715 (pt) REVERT: J 750 GLU cc_start: 0.5307 (OUTLIER) cc_final: 0.2768 (mp0) REVERT: K 241 ILE cc_start: 0.7254 (OUTLIER) cc_final: 0.6928 (pt) REVERT: K 453 ASP cc_start: 0.2767 (OUTLIER) cc_final: 0.2168 (m-30) REVERT: K 462 ILE cc_start: 0.6971 (pt) cc_final: 0.6543 (pt) REVERT: K 605 LEU cc_start: 0.7047 (OUTLIER) cc_final: 0.6809 (tp) REVERT: K 750 GLU cc_start: 0.4719 (OUTLIER) cc_final: 0.3166 (mp0) REVERT: L 232 ARG cc_start: 0.8264 (ttm110) cc_final: 0.7995 (mtm-85) REVERT: L 468 LYS cc_start: 0.6460 (mptt) cc_final: 0.6168 (mmtt) REVERT: L 636 ASN cc_start: 0.3962 (OUTLIER) cc_final: 0.3600 (t0) REVERT: L 750 GLU cc_start: 0.5097 (OUTLIER) cc_final: 0.3252 (mp0) REVERT: L 822 ASP cc_start: 0.7971 (OUTLIER) cc_final: 0.7630 (m-30) REVERT: M 453 ASP cc_start: 0.2611 (OUTLIER) cc_final: 0.1760 (m-30) REVERT: M 600 ILE cc_start: 0.8075 (OUTLIER) cc_final: 0.7797 (mt) REVERT: M 750 GLU cc_start: 0.5245 (OUTLIER) cc_final: 0.3655 (mp0) REVERT: N 231 GLU cc_start: 0.8123 (OUTLIER) cc_final: 0.7618 (tp30) REVERT: N 453 ASP cc_start: 0.1938 (OUTLIER) cc_final: 0.1202 (m-30) REVERT: N 750 GLU cc_start: 0.4509 (OUTLIER) cc_final: 0.1721 (mp0) REVERT: N 825 MET cc_start: 0.8311 (mmm) cc_final: 0.8026 (mmt) REVERT: N 854 THR cc_start: 0.8045 (OUTLIER) cc_final: 0.7163 (t) REVERT: A 217 GLU cc_start: 0.5617 (mm-30) cc_final: 0.4891 (tt0) REVERT: A 447 LEU cc_start: 0.7155 (OUTLIER) cc_final: 0.6709 (pp) REVERT: A 476 ILE cc_start: 0.8321 (tp) cc_final: 0.8115 (tp) REVERT: A 698 LEU cc_start: 0.2259 (OUTLIER) cc_final: 0.2023 (tp) REVERT: B 217 GLU cc_start: 0.5959 (mm-30) cc_final: 0.5115 (tt0) REVERT: B 414 LEU cc_start: 0.7599 (OUTLIER) cc_final: 0.7332 (tp) REVERT: B 662 GLU cc_start: 0.4919 (OUTLIER) cc_final: 0.4691 (mt-10) REVERT: B 762 MET cc_start: 0.7958 (mtp) cc_final: 0.7634 (mtp) REVERT: C 217 GLU cc_start: 0.5673 (mm-30) cc_final: 0.5244 (tt0) REVERT: C 375 TRP cc_start: 0.6529 (m100) cc_final: 0.6302 (m100) REVERT: C 421 THR cc_start: 0.6710 (t) cc_final: 0.6419 (t) REVERT: C 459 LEU cc_start: 0.5487 (mt) cc_final: 0.5214 (mt) REVERT: C 698 LEU cc_start: 0.2482 (OUTLIER) cc_final: 0.2238 (tp) REVERT: E 217 GLU cc_start: 0.5647 (mm-30) cc_final: 0.5055 (tt0) REVERT: E 232 ARG cc_start: 0.8009 (ttm110) cc_final: 0.7731 (mtm110) REVERT: E 417 ASP cc_start: 0.4481 (OUTLIER) cc_final: 0.3665 (p0) REVERT: E 692 GLU cc_start: 0.3469 (mp0) cc_final: 0.3168 (mp0) REVERT: F 359 HIS cc_start: 0.7217 (OUTLIER) cc_final: 0.6992 (m90) REVERT: G 417 ASP cc_start: 0.4197 (OUTLIER) cc_final: 0.3402 (p0) REVERT: G 581 ASP cc_start: 0.6462 (OUTLIER) cc_final: 0.5936 (t0) REVERT: G 601 TYR cc_start: 0.7127 (m-10) cc_final: 0.6890 (m-10) REVERT: G 698 LEU cc_start: 0.2342 (OUTLIER) cc_final: 0.1977 (tp) REVERT: G 866 ASP cc_start: 0.7674 (OUTLIER) cc_final: 0.7415 (m-30) outliers start: 973 outliers final: 539 residues processed: 1734 average time/residue: 0.6189 time to fit residues: 1903.3823 Evaluate side-chains 1201 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 576 poor density : 625 time to evaluate : 6.158 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 236 THR Chi-restraints excluded: chain H residue 258 VAL Chi-restraints excluded: chain H residue 259 SER Chi-restraints excluded: chain H residue 265 ASN Chi-restraints excluded: chain H residue 278 SER Chi-restraints excluded: chain H residue 281 PHE Chi-restraints excluded: chain H residue 287 THR Chi-restraints excluded: chain H residue 327 THR Chi-restraints excluded: chain H residue 341 VAL Chi-restraints excluded: chain H residue 361 THR Chi-restraints excluded: chain H residue 389 ILE Chi-restraints excluded: chain H residue 393 VAL Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 409 THR Chi-restraints excluded: chain H residue 414 LEU Chi-restraints excluded: chain H residue 417 ASP Chi-restraints excluded: chain H residue 426 GLU Chi-restraints excluded: chain H residue 453 ASP Chi-restraints excluded: chain H residue 504 SER Chi-restraints excluded: chain H residue 505 ASP Chi-restraints excluded: chain H residue 530 VAL Chi-restraints excluded: chain H residue 545 LEU Chi-restraints excluded: chain H residue 558 THR Chi-restraints excluded: chain H residue 568 ASP Chi-restraints excluded: chain H residue 569 ILE Chi-restraints excluded: chain H residue 596 SER Chi-restraints excluded: chain H residue 600 ILE Chi-restraints excluded: chain H residue 617 THR Chi-restraints excluded: chain H residue 636 ASN Chi-restraints excluded: chain H residue 675 SER Chi-restraints excluded: chain H residue 679 LEU Chi-restraints excluded: chain H residue 683 SER Chi-restraints excluded: chain H residue 705 THR Chi-restraints excluded: chain H residue 707 PHE Chi-restraints excluded: chain H residue 717 ASP Chi-restraints excluded: chain H residue 724 THR Chi-restraints excluded: chain H residue 739 THR Chi-restraints excluded: chain H residue 749 ASP Chi-restraints excluded: chain H residue 750 GLU Chi-restraints excluded: chain H residue 809 THR Chi-restraints excluded: chain H residue 854 THR Chi-restraints excluded: chain H residue 866 ASP Chi-restraints excluded: chain I residue 229 SER Chi-restraints excluded: chain I residue 231 GLU Chi-restraints excluded: chain I residue 236 THR Chi-restraints excluded: chain I residue 258 VAL Chi-restraints excluded: chain I residue 259 SER Chi-restraints excluded: chain I residue 265 ASN Chi-restraints excluded: chain I residue 281 PHE Chi-restraints excluded: chain I residue 287 THR Chi-restraints excluded: chain I residue 327 THR Chi-restraints excluded: chain I residue 341 VAL Chi-restraints excluded: chain I residue 361 THR Chi-restraints excluded: chain I residue 389 ILE Chi-restraints excluded: chain I residue 393 VAL Chi-restraints excluded: chain I residue 407 THR Chi-restraints excluded: chain I residue 409 THR Chi-restraints excluded: chain I residue 414 LEU Chi-restraints excluded: chain I residue 417 ASP Chi-restraints excluded: chain I residue 422 ILE Chi-restraints excluded: chain I residue 426 GLU Chi-restraints excluded: chain I residue 453 ASP Chi-restraints excluded: chain I residue 455 PHE Chi-restraints excluded: chain I residue 504 SER Chi-restraints excluded: chain I residue 505 ASP Chi-restraints excluded: chain I residue 512 SER Chi-restraints excluded: chain I residue 530 VAL Chi-restraints excluded: chain I residue 535 LEU Chi-restraints excluded: chain I residue 558 THR Chi-restraints excluded: chain I residue 568 ASP Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 590 ASP Chi-restraints excluded: chain I residue 596 SER Chi-restraints excluded: chain I residue 617 THR Chi-restraints excluded: chain I residue 636 ASN Chi-restraints excluded: chain I residue 675 SER Chi-restraints excluded: chain I residue 679 LEU Chi-restraints excluded: chain I residue 705 THR Chi-restraints excluded: chain I residue 707 PHE Chi-restraints excluded: chain I residue 717 ASP Chi-restraints excluded: chain I residue 724 THR Chi-restraints excluded: chain I residue 739 THR Chi-restraints excluded: chain I residue 749 ASP Chi-restraints excluded: chain I residue 750 GLU Chi-restraints excluded: chain I residue 793 THR Chi-restraints excluded: chain I residue 809 THR Chi-restraints excluded: chain I residue 854 THR Chi-restraints excluded: chain I residue 866 ASP Chi-restraints excluded: chain J residue 231 GLU Chi-restraints excluded: chain J residue 236 THR Chi-restraints excluded: chain J residue 258 VAL Chi-restraints excluded: chain J residue 259 SER Chi-restraints excluded: chain J residue 278 SER Chi-restraints excluded: chain J residue 281 PHE Chi-restraints excluded: chain J residue 287 THR Chi-restraints excluded: chain J residue 341 VAL Chi-restraints excluded: chain J residue 361 THR Chi-restraints excluded: chain J residue 389 ILE Chi-restraints excluded: chain J residue 393 VAL Chi-restraints excluded: chain J residue 407 THR Chi-restraints excluded: chain J residue 409 THR Chi-restraints excluded: chain J residue 413 VAL Chi-restraints excluded: chain J residue 414 LEU Chi-restraints excluded: chain J residue 417 ASP Chi-restraints excluded: chain J residue 422 ILE Chi-restraints excluded: chain J residue 426 GLU Chi-restraints excluded: chain J residue 453 ASP Chi-restraints excluded: chain J residue 455 PHE Chi-restraints excluded: chain J residue 504 SER Chi-restraints excluded: chain J residue 505 ASP Chi-restraints excluded: chain J residue 508 SER Chi-restraints excluded: chain J residue 512 SER Chi-restraints excluded: chain J residue 530 VAL Chi-restraints excluded: chain J residue 545 LEU Chi-restraints excluded: chain J residue 558 THR Chi-restraints excluded: chain J residue 568 ASP Chi-restraints excluded: chain J residue 590 ASP Chi-restraints excluded: chain J residue 617 THR Chi-restraints excluded: chain J residue 631 THR Chi-restraints excluded: chain J residue 675 SER Chi-restraints excluded: chain J residue 687 LYS Chi-restraints excluded: chain J residue 705 THR Chi-restraints excluded: chain J residue 707 PHE Chi-restraints excluded: chain J residue 717 ASP Chi-restraints excluded: chain J residue 722 GLU Chi-restraints excluded: chain J residue 724 THR Chi-restraints excluded: chain J residue 739 THR Chi-restraints excluded: chain J residue 749 ASP Chi-restraints excluded: chain J residue 750 GLU Chi-restraints excluded: chain J residue 801 ILE Chi-restraints excluded: chain J residue 854 THR Chi-restraints excluded: chain J residue 866 ASP Chi-restraints excluded: chain J residue 867 ASP Chi-restraints excluded: chain K residue 231 GLU Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 241 ILE Chi-restraints excluded: chain K residue 259 SER Chi-restraints excluded: chain K residue 281 PHE Chi-restraints excluded: chain K residue 287 THR Chi-restraints excluded: chain K residue 361 THR Chi-restraints excluded: chain K residue 389 ILE Chi-restraints excluded: chain K residue 393 VAL Chi-restraints excluded: chain K residue 407 THR Chi-restraints excluded: chain K residue 409 THR Chi-restraints excluded: chain K residue 414 LEU Chi-restraints excluded: chain K residue 422 ILE Chi-restraints excluded: chain K residue 426 GLU Chi-restraints excluded: chain K residue 453 ASP Chi-restraints excluded: chain K residue 455 PHE Chi-restraints excluded: chain K residue 504 SER Chi-restraints excluded: chain K residue 505 ASP Chi-restraints excluded: chain K residue 508 SER Chi-restraints excluded: chain K residue 530 VAL Chi-restraints excluded: chain K residue 558 THR Chi-restraints excluded: chain K residue 568 ASP Chi-restraints excluded: chain K residue 590 ASP Chi-restraints excluded: chain K residue 605 LEU Chi-restraints excluded: chain K residue 617 THR Chi-restraints excluded: chain K residue 631 THR Chi-restraints excluded: chain K residue 675 SER Chi-restraints excluded: chain K residue 705 THR Chi-restraints excluded: chain K residue 707 PHE Chi-restraints excluded: chain K residue 749 ASP Chi-restraints excluded: chain K residue 750 GLU Chi-restraints excluded: chain K residue 809 THR Chi-restraints excluded: chain K residue 854 THR Chi-restraints excluded: chain K residue 866 ASP Chi-restraints excluded: chain K residue 867 ASP Chi-restraints excluded: chain L residue 229 SER Chi-restraints excluded: chain L residue 236 THR Chi-restraints excluded: chain L residue 258 VAL Chi-restraints excluded: chain L residue 259 SER Chi-restraints excluded: chain L residue 265 ASN Chi-restraints excluded: chain L residue 281 PHE Chi-restraints excluded: chain L residue 287 THR Chi-restraints excluded: chain L residue 341 VAL Chi-restraints excluded: chain L residue 361 THR Chi-restraints excluded: chain L residue 389 ILE Chi-restraints excluded: chain L residue 393 VAL Chi-restraints excluded: chain L residue 407 THR Chi-restraints excluded: chain L residue 409 THR Chi-restraints excluded: chain L residue 414 LEU Chi-restraints excluded: chain L residue 417 ASP Chi-restraints excluded: chain L residue 422 ILE Chi-restraints excluded: chain L residue 426 GLU Chi-restraints excluded: chain L residue 455 PHE Chi-restraints excluded: chain L residue 504 SER Chi-restraints excluded: chain L residue 505 ASP Chi-restraints excluded: chain L residue 512 SER Chi-restraints excluded: chain L residue 530 VAL Chi-restraints excluded: chain L residue 535 LEU Chi-restraints excluded: chain L residue 551 ILE Chi-restraints excluded: chain L residue 558 THR Chi-restraints excluded: chain L residue 568 ASP Chi-restraints excluded: chain L residue 569 ILE Chi-restraints excluded: chain L residue 590 ASP Chi-restraints excluded: chain L residue 617 THR Chi-restraints excluded: chain L residue 636 ASN Chi-restraints excluded: chain L residue 675 SER Chi-restraints excluded: chain L residue 679 LEU Chi-restraints excluded: chain L residue 687 LYS Chi-restraints excluded: chain L residue 705 THR Chi-restraints excluded: chain L residue 707 PHE Chi-restraints excluded: chain L residue 708 SER Chi-restraints excluded: chain L residue 717 ASP Chi-restraints excluded: chain L residue 722 GLU Chi-restraints excluded: chain L residue 724 THR Chi-restraints excluded: chain L residue 739 THR Chi-restraints excluded: chain L residue 749 ASP Chi-restraints excluded: chain L residue 750 GLU Chi-restraints excluded: chain L residue 809 THR Chi-restraints excluded: chain L residue 822 ASP Chi-restraints excluded: chain L residue 854 THR Chi-restraints excluded: chain L residue 866 ASP Chi-restraints excluded: chain M residue 236 THR Chi-restraints excluded: chain M residue 258 VAL Chi-restraints excluded: chain M residue 259 SER Chi-restraints excluded: chain M residue 265 ASN Chi-restraints excluded: chain M residue 281 PHE Chi-restraints excluded: chain M residue 287 THR Chi-restraints excluded: chain M residue 327 THR Chi-restraints excluded: chain M residue 341 VAL Chi-restraints excluded: chain M residue 361 THR Chi-restraints excluded: chain M residue 389 ILE Chi-restraints excluded: chain M residue 407 THR Chi-restraints excluded: chain M residue 409 THR Chi-restraints excluded: chain M residue 414 LEU Chi-restraints excluded: chain M residue 417 ASP Chi-restraints excluded: chain M residue 422 ILE Chi-restraints excluded: chain M residue 426 GLU Chi-restraints excluded: chain M residue 453 ASP Chi-restraints excluded: chain M residue 455 PHE Chi-restraints excluded: chain M residue 504 SER Chi-restraints excluded: chain M residue 505 ASP Chi-restraints excluded: chain M residue 508 SER Chi-restraints excluded: chain M residue 512 SER Chi-restraints excluded: chain M residue 530 VAL Chi-restraints excluded: chain M residue 535 LEU Chi-restraints excluded: chain M residue 558 THR Chi-restraints excluded: chain M residue 568 ASP Chi-restraints excluded: chain M residue 569 ILE Chi-restraints excluded: chain M residue 590 ASP Chi-restraints excluded: chain M residue 596 SER Chi-restraints excluded: chain M residue 600 ILE Chi-restraints excluded: chain M residue 617 THR Chi-restraints excluded: chain M residue 636 ASN Chi-restraints excluded: chain M residue 675 SER Chi-restraints excluded: chain M residue 679 LEU Chi-restraints excluded: chain M residue 687 LYS Chi-restraints excluded: chain M residue 705 THR Chi-restraints excluded: chain M residue 707 PHE Chi-restraints excluded: chain M residue 708 SER Chi-restraints excluded: chain M residue 717 ASP Chi-restraints excluded: chain M residue 724 THR Chi-restraints excluded: chain M residue 739 THR Chi-restraints excluded: chain M residue 749 ASP Chi-restraints excluded: chain M residue 750 GLU Chi-restraints excluded: chain M residue 801 ILE Chi-restraints excluded: chain M residue 809 THR Chi-restraints excluded: chain M residue 822 ASP Chi-restraints excluded: chain M residue 854 THR Chi-restraints excluded: chain M residue 866 ASP Chi-restraints excluded: chain N residue 231 GLU Chi-restraints excluded: chain N residue 258 VAL Chi-restraints excluded: chain N residue 259 SER Chi-restraints excluded: chain N residue 278 SER Chi-restraints excluded: chain N residue 281 PHE Chi-restraints excluded: chain N residue 341 VAL Chi-restraints excluded: chain N residue 389 ILE Chi-restraints excluded: chain N residue 393 VAL Chi-restraints excluded: chain N residue 407 THR Chi-restraints excluded: chain N residue 409 THR Chi-restraints excluded: chain N residue 414 LEU Chi-restraints excluded: chain N residue 417 ASP Chi-restraints excluded: chain N residue 426 GLU Chi-restraints excluded: chain N residue 453 ASP Chi-restraints excluded: chain N residue 504 SER Chi-restraints excluded: chain N residue 505 ASP Chi-restraints excluded: chain N residue 508 SER Chi-restraints excluded: chain N residue 512 SER Chi-restraints excluded: chain N residue 530 VAL Chi-restraints excluded: chain N residue 535 LEU Chi-restraints excluded: chain N residue 551 ILE Chi-restraints excluded: chain N residue 558 THR Chi-restraints excluded: chain N residue 568 ASP Chi-restraints excluded: chain N residue 590 ASP Chi-restraints excluded: chain N residue 636 ASN Chi-restraints excluded: chain N residue 705 THR Chi-restraints excluded: chain N residue 707 PHE Chi-restraints excluded: chain N residue 717 ASP Chi-restraints excluded: chain N residue 724 THR Chi-restraints excluded: chain N residue 739 THR Chi-restraints excluded: chain N residue 749 ASP Chi-restraints excluded: chain N residue 750 GLU Chi-restraints excluded: chain N residue 854 THR Chi-restraints excluded: chain N residue 866 ASP Chi-restraints excluded: chain N residue 867 ASP Chi-restraints excluded: chain A residue 228 ASP Chi-restraints excluded: chain A residue 243 VAL Chi-restraints excluded: chain A residue 281 PHE Chi-restraints excluded: chain A residue 287 THR Chi-restraints excluded: chain A residue 288 GLU Chi-restraints excluded: chain A residue 307 LEU Chi-restraints excluded: chain A residue 309 ILE Chi-restraints excluded: chain A residue 311 THR Chi-restraints excluded: chain A residue 317 THR Chi-restraints excluded: chain A residue 352 ASN Chi-restraints excluded: chain A residue 359 HIS Chi-restraints excluded: chain A residue 371 ASN Chi-restraints excluded: chain A residue 398 THR Chi-restraints excluded: chain A residue 447 LEU Chi-restraints excluded: chain A residue 462 ILE Chi-restraints excluded: chain A residue 463 ASN Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 498 THR Chi-restraints excluded: chain A residue 505 ASP Chi-restraints excluded: chain A residue 568 ASP Chi-restraints excluded: chain A residue 574 SER Chi-restraints excluded: chain A residue 581 ASP Chi-restraints excluded: chain A residue 594 THR Chi-restraints excluded: chain A residue 664 LYS Chi-restraints excluded: chain A residue 684 ILE Chi-restraints excluded: chain A residue 698 LEU Chi-restraints excluded: chain A residue 705 THR Chi-restraints excluded: chain A residue 738 ILE Chi-restraints excluded: chain A residue 739 THR Chi-restraints excluded: chain A residue 748 LEU Chi-restraints excluded: chain A residue 757 THR Chi-restraints excluded: chain A residue 801 ILE Chi-restraints excluded: chain A residue 809 THR Chi-restraints excluded: chain A residue 812 TYR Chi-restraints excluded: chain A residue 854 THR Chi-restraints excluded: chain A residue 874 SER Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 236 THR Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 248 SER Chi-restraints excluded: chain B residue 281 PHE Chi-restraints excluded: chain B residue 287 THR Chi-restraints excluded: chain B residue 288 GLU Chi-restraints excluded: chain B residue 307 LEU Chi-restraints excluded: chain B residue 309 ILE Chi-restraints excluded: chain B residue 311 THR Chi-restraints excluded: chain B residue 317 THR Chi-restraints excluded: chain B residue 352 ASN Chi-restraints excluded: chain B residue 359 HIS Chi-restraints excluded: chain B residue 398 THR Chi-restraints excluded: chain B residue 414 LEU Chi-restraints excluded: chain B residue 417 ASP Chi-restraints excluded: chain B residue 447 LEU Chi-restraints excluded: chain B residue 462 ILE Chi-restraints excluded: chain B residue 463 ASN Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 498 THR Chi-restraints excluded: chain B residue 505 ASP Chi-restraints excluded: chain B residue 512 SER Chi-restraints excluded: chain B residue 568 ASP Chi-restraints excluded: chain B residue 574 SER Chi-restraints excluded: chain B residue 581 ASP Chi-restraints excluded: chain B residue 594 THR Chi-restraints excluded: chain B residue 620 THR Chi-restraints excluded: chain B residue 662 GLU Chi-restraints excluded: chain B residue 684 ILE Chi-restraints excluded: chain B residue 705 THR Chi-restraints excluded: chain B residue 714 THR Chi-restraints excluded: chain B residue 738 ILE Chi-restraints excluded: chain B residue 739 THR Chi-restraints excluded: chain B residue 748 LEU Chi-restraints excluded: chain B residue 753 VAL Chi-restraints excluded: chain B residue 757 THR Chi-restraints excluded: chain B residue 809 THR Chi-restraints excluded: chain B residue 854 THR Chi-restraints excluded: chain B residue 874 SER Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 236 THR Chi-restraints excluded: chain C residue 243 VAL Chi-restraints excluded: chain C residue 281 PHE Chi-restraints excluded: chain C residue 287 THR Chi-restraints excluded: chain C residue 307 LEU Chi-restraints excluded: chain C residue 309 ILE Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 317 THR Chi-restraints excluded: chain C residue 352 ASN Chi-restraints excluded: chain C residue 359 HIS Chi-restraints excluded: chain C residue 398 THR Chi-restraints excluded: chain C residue 414 LEU Chi-restraints excluded: chain C residue 447 LEU Chi-restraints excluded: chain C residue 462 ILE Chi-restraints excluded: chain C residue 463 ASN Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 498 THR Chi-restraints excluded: chain C residue 512 SER Chi-restraints excluded: chain C residue 568 ASP Chi-restraints excluded: chain C residue 574 SER Chi-restraints excluded: chain C residue 581 ASP Chi-restraints excluded: chain C residue 594 THR Chi-restraints excluded: chain C residue 617 THR Chi-restraints excluded: chain C residue 620 THR Chi-restraints excluded: chain C residue 638 THR Chi-restraints excluded: chain C residue 664 LYS Chi-restraints excluded: chain C residue 684 ILE Chi-restraints excluded: chain C residue 698 LEU Chi-restraints excluded: chain C residue 705 THR Chi-restraints excluded: chain C residue 714 THR Chi-restraints excluded: chain C residue 738 ILE Chi-restraints excluded: chain C residue 739 THR Chi-restraints excluded: chain C residue 748 LEU Chi-restraints excluded: chain C residue 753 VAL Chi-restraints excluded: chain C residue 757 THR Chi-restraints excluded: chain C residue 801 ILE Chi-restraints excluded: chain C residue 809 THR Chi-restraints excluded: chain C residue 812 TYR Chi-restraints excluded: chain C residue 854 THR Chi-restraints excluded: chain C residue 874 SER Chi-restraints excluded: chain D residue 228 ASP Chi-restraints excluded: chain D residue 236 THR Chi-restraints excluded: chain D residue 243 VAL Chi-restraints excluded: chain D residue 281 PHE Chi-restraints excluded: chain D residue 287 THR Chi-restraints excluded: chain D residue 288 GLU Chi-restraints excluded: chain D residue 307 LEU Chi-restraints excluded: chain D residue 309 ILE Chi-restraints excluded: chain D residue 311 THR Chi-restraints excluded: chain D residue 317 THR Chi-restraints excluded: chain D residue 352 ASN Chi-restraints excluded: chain D residue 359 HIS Chi-restraints excluded: chain D residue 371 ASN Chi-restraints excluded: chain D residue 398 THR Chi-restraints excluded: chain D residue 417 ASP Chi-restraints excluded: chain D residue 447 LEU Chi-restraints excluded: chain D residue 462 ILE Chi-restraints excluded: chain D residue 463 ASN Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 498 THR Chi-restraints excluded: chain D residue 505 ASP Chi-restraints excluded: chain D residue 512 SER Chi-restraints excluded: chain D residue 568 ASP Chi-restraints excluded: chain D residue 574 SER Chi-restraints excluded: chain D residue 581 ASP Chi-restraints excluded: chain D residue 594 THR Chi-restraints excluded: chain D residue 617 THR Chi-restraints excluded: chain D residue 620 THR Chi-restraints excluded: chain D residue 662 GLU Chi-restraints excluded: chain D residue 684 ILE Chi-restraints excluded: chain D residue 705 THR Chi-restraints excluded: chain D residue 738 ILE Chi-restraints excluded: chain D residue 739 THR Chi-restraints excluded: chain D residue 748 LEU Chi-restraints excluded: chain D residue 753 VAL Chi-restraints excluded: chain D residue 757 THR Chi-restraints excluded: chain D residue 809 THR Chi-restraints excluded: chain D residue 812 TYR Chi-restraints excluded: chain D residue 854 THR Chi-restraints excluded: chain D residue 874 SER Chi-restraints excluded: chain E residue 228 ASP Chi-restraints excluded: chain E residue 236 THR Chi-restraints excluded: chain E residue 243 VAL Chi-restraints excluded: chain E residue 281 PHE Chi-restraints excluded: chain E residue 287 THR Chi-restraints excluded: chain E residue 288 GLU Chi-restraints excluded: chain E residue 307 LEU Chi-restraints excluded: chain E residue 309 ILE Chi-restraints excluded: chain E residue 311 THR Chi-restraints excluded: chain E residue 317 THR Chi-restraints excluded: chain E residue 359 HIS Chi-restraints excluded: chain E residue 371 ASN Chi-restraints excluded: chain E residue 398 THR Chi-restraints excluded: chain E residue 417 ASP Chi-restraints excluded: chain E residue 462 ILE Chi-restraints excluded: chain E residue 463 ASN Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 498 THR Chi-restraints excluded: chain E residue 505 ASP Chi-restraints excluded: chain E residue 512 SER Chi-restraints excluded: chain E residue 568 ASP Chi-restraints excluded: chain E residue 574 SER Chi-restraints excluded: chain E residue 581 ASP Chi-restraints excluded: chain E residue 594 THR Chi-restraints excluded: chain E residue 617 THR Chi-restraints excluded: chain E residue 620 THR Chi-restraints excluded: chain E residue 638 THR Chi-restraints excluded: chain E residue 664 LYS Chi-restraints excluded: chain E residue 705 THR Chi-restraints excluded: chain E residue 738 ILE Chi-restraints excluded: chain E residue 739 THR Chi-restraints excluded: chain E residue 748 LEU Chi-restraints excluded: chain E residue 753 VAL Chi-restraints excluded: chain E residue 801 ILE Chi-restraints excluded: chain E residue 854 THR Chi-restraints excluded: chain E residue 874 SER Chi-restraints excluded: chain F residue 228 ASP Chi-restraints excluded: chain F residue 236 THR Chi-restraints excluded: chain F residue 243 VAL Chi-restraints excluded: chain F residue 248 SER Chi-restraints excluded: chain F residue 281 PHE Chi-restraints excluded: chain F residue 287 THR Chi-restraints excluded: chain F residue 307 LEU Chi-restraints excluded: chain F residue 309 ILE Chi-restraints excluded: chain F residue 311 THR Chi-restraints excluded: chain F residue 317 THR Chi-restraints excluded: chain F residue 352 ASN Chi-restraints excluded: chain F residue 359 HIS Chi-restraints excluded: chain F residue 371 ASN Chi-restraints excluded: chain F residue 398 THR Chi-restraints excluded: chain F residue 447 LEU Chi-restraints excluded: chain F residue 462 ILE Chi-restraints excluded: chain F residue 463 ASN Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 498 THR Chi-restraints excluded: chain F residue 505 ASP Chi-restraints excluded: chain F residue 512 SER Chi-restraints excluded: chain F residue 535 LEU Chi-restraints excluded: chain F residue 568 ASP Chi-restraints excluded: chain F residue 574 SER Chi-restraints excluded: chain F residue 581 ASP Chi-restraints excluded: chain F residue 594 THR Chi-restraints excluded: chain F residue 617 THR Chi-restraints excluded: chain F residue 620 THR Chi-restraints excluded: chain F residue 638 THR Chi-restraints excluded: chain F residue 662 GLU Chi-restraints excluded: chain F residue 684 ILE Chi-restraints excluded: chain F residue 705 THR Chi-restraints excluded: chain F residue 714 THR Chi-restraints excluded: chain F residue 738 ILE Chi-restraints excluded: chain F residue 739 THR Chi-restraints excluded: chain F residue 748 LEU Chi-restraints excluded: chain F residue 753 VAL Chi-restraints excluded: chain F residue 757 THR Chi-restraints excluded: chain F residue 809 THR Chi-restraints excluded: chain F residue 812 TYR Chi-restraints excluded: chain F residue 854 THR Chi-restraints excluded: chain F residue 874 SER Chi-restraints excluded: chain G residue 228 ASP Chi-restraints excluded: chain G residue 236 THR Chi-restraints excluded: chain G residue 243 VAL Chi-restraints excluded: chain G residue 248 SER Chi-restraints excluded: chain G residue 281 PHE Chi-restraints excluded: chain G residue 287 THR Chi-restraints excluded: chain G residue 288 GLU Chi-restraints excluded: chain G residue 307 LEU Chi-restraints excluded: chain G residue 309 ILE Chi-restraints excluded: chain G residue 311 THR Chi-restraints excluded: chain G residue 317 THR Chi-restraints excluded: chain G residue 352 ASN Chi-restraints excluded: chain G residue 371 ASN Chi-restraints excluded: chain G residue 398 THR Chi-restraints excluded: chain G residue 417 ASP Chi-restraints excluded: chain G residue 426 GLU Chi-restraints excluded: chain G residue 462 ILE Chi-restraints excluded: chain G residue 463 ASN Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 498 THR Chi-restraints excluded: chain G residue 512 SER Chi-restraints excluded: chain G residue 568 ASP Chi-restraints excluded: chain G residue 574 SER Chi-restraints excluded: chain G residue 581 ASP Chi-restraints excluded: chain G residue 594 THR Chi-restraints excluded: chain G residue 617 THR Chi-restraints excluded: chain G residue 620 THR Chi-restraints excluded: chain G residue 638 THR Chi-restraints excluded: chain G residue 662 GLU Chi-restraints excluded: chain G residue 664 LYS Chi-restraints excluded: chain G residue 684 ILE Chi-restraints excluded: chain G residue 698 LEU Chi-restraints excluded: chain G residue 705 THR Chi-restraints excluded: chain G residue 714 THR Chi-restraints excluded: chain G residue 738 ILE Chi-restraints excluded: chain G residue 739 THR Chi-restraints excluded: chain G residue 748 LEU Chi-restraints excluded: chain G residue 753 VAL Chi-restraints excluded: chain G residue 801 ILE Chi-restraints excluded: chain G residue 809 THR Chi-restraints excluded: chain G residue 812 TYR Chi-restraints excluded: chain G residue 854 THR Chi-restraints excluded: chain G residue 866 ASP Chi-restraints excluded: chain G residue 874 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 924 random chunks: chunk 780 optimal weight: 0.9980 chunk 700 optimal weight: 0.7980 chunk 388 optimal weight: 0.6980 chunk 239 optimal weight: 20.0000 chunk 472 optimal weight: 8.9990 chunk 374 optimal weight: 9.9990 chunk 724 optimal weight: 0.8980 chunk 280 optimal weight: 8.9990 chunk 440 optimal weight: 0.9980 chunk 539 optimal weight: 20.0000 chunk 839 optimal weight: 4.9990 overall best weight: 0.8780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 382 ASN H 450 ASN H 475 GLN H 501 ASN H 586 ASN H 759 GLN H 827 ASN H 838 ASN ** I 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 382 ASN I 450 ASN I 475 GLN I 501 ASN I 586 ASN I 759 GLN I 827 ASN I 838 ASN ** J 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 382 ASN J 450 ASN J 475 GLN J 501 ASN J 586 ASN J 827 ASN J 838 ASN ** K 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 382 ASN K 450 ASN K 463 ASN K 475 GLN K 501 ASN K 586 ASN K 827 ASN K 838 ASN ** L 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 382 ASN L 450 ASN ** L 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 586 ASN L 759 GLN L 827 ASN L 838 ASN ** M 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 356 ASN M 382 ASN M 450 ASN M 463 ASN M 475 GLN M 501 ASN M 586 ASN M 759 GLN M 827 ASN M 838 ASN ** N 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 382 ASN N 450 ASN N 475 GLN N 501 ASN N 586 ASN N 759 GLN N 827 ASN N 838 ASN A 225 ASN A 329 ASN A 363 ASN A 368 GLN A 382 ASN A 450 ASN A 475 GLN A 536 GLN A 626 ASN A 775 ASN A 838 ASN B 225 ASN B 363 ASN B 382 ASN B 450 ASN B 454 GLN B 536 GLN B 626 ASN B 775 ASN B 838 ASN C 225 ASN C 363 ASN C 382 ASN C 450 ASN C 454 GLN C 486 ASN C 536 GLN C 626 ASN C 775 ASN C 838 ASN D 225 ASN D 363 ASN D 382 ASN D 450 ASN D 454 GLN D 536 GLN D 626 ASN D 775 ASN D 838 ASN E 225 ASN E 363 ASN E 382 ASN E 450 ASN E 454 GLN E 536 GLN E 626 ASN E 775 ASN E 838 ASN F 225 ASN F 363 ASN F 368 GLN F 382 ASN F 450 ASN F 454 GLN F 626 ASN F 775 ASN F 838 ASN G 225 ASN G 363 ASN G 382 ASN G 450 ASN G 454 GLN G 475 GLN G 536 GLN G 626 ASN ** G 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 775 ASN G 838 ASN Total number of N/Q/H flips: 122 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6762 moved from start: 0.1633 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 74060 Z= 0.183 Angle : 0.689 10.199 100534 Z= 0.370 Chirality : 0.049 0.314 11312 Planarity : 0.004 0.075 13132 Dihedral : 10.972 90.381 10902 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 12.79 Ramachandran Plot: Outliers : 0.39 % Allowed : 13.91 % Favored : 85.70 % Rotamer: Outliers : 7.44 % Allowed : 20.93 % Favored : 71.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.70 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.69 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.65 (0.08), residues: 9212 helix: -1.92 (0.14), residues: 1050 sheet: -1.43 (0.11), residues: 1904 loop : -3.06 (0.07), residues: 6258 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP L 632 HIS 0.003 0.001 HIS G 359 PHE 0.016 0.001 PHE M 711 TYR 0.021 0.001 TYR A 230 ARG 0.003 0.000 ARG I 805 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18424 Ramachandran restraints generated. 9212 Oldfield, 0 Emsley, 9212 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18424 Ramachandran restraints generated. 9212 Oldfield, 0 Emsley, 9212 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1367 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 610 poor density : 757 time to evaluate : 6.352 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: H 590 ASP cc_start: 0.6759 (OUTLIER) cc_final: 0.6436 (p0) REVERT: H 636 ASN cc_start: 0.3222 (OUTLIER) cc_final: 0.2726 (t0) REVERT: H 679 LEU cc_start: 0.3433 (OUTLIER) cc_final: 0.3191 (mt) REVERT: H 691 LYS cc_start: 0.4497 (OUTLIER) cc_final: 0.3869 (tttp) REVERT: H 750 GLU cc_start: 0.4690 (OUTLIER) cc_final: 0.2566 (mp0) REVERT: I 445 SER cc_start: 0.6792 (t) cc_final: 0.6571 (t) REVERT: I 453 ASP cc_start: 0.1494 (OUTLIER) cc_final: 0.1148 (m-30) REVERT: I 596 SER cc_start: 0.7075 (OUTLIER) cc_final: 0.6792 (m) REVERT: I 679 LEU cc_start: 0.3427 (OUTLIER) cc_final: 0.3104 (mt) REVERT: I 750 GLU cc_start: 0.4964 (OUTLIER) cc_final: 0.1971 (mp0) REVERT: J 462 ILE cc_start: 0.7027 (pt) cc_final: 0.6596 (pt) REVERT: J 750 GLU cc_start: 0.4847 (OUTLIER) cc_final: 0.1353 (mp0) REVERT: K 241 ILE cc_start: 0.7480 (OUTLIER) cc_final: 0.6992 (pt) REVERT: K 462 ILE cc_start: 0.6855 (pt) cc_final: 0.6470 (pt) REVERT: K 742 ASN cc_start: 0.7185 (OUTLIER) cc_final: 0.6955 (m110) REVERT: K 781 THR cc_start: 0.8237 (OUTLIER) cc_final: 0.7692 (m) REVERT: L 750 GLU cc_start: 0.4717 (OUTLIER) cc_final: 0.2589 (mp0) REVERT: M 600 ILE cc_start: 0.8036 (mt) cc_final: 0.7836 (mt) REVERT: M 691 LYS cc_start: 0.4004 (OUTLIER) cc_final: 0.3676 (tttp) REVERT: M 750 GLU cc_start: 0.5141 (OUTLIER) cc_final: 0.2155 (mp0) REVERT: N 265 ASN cc_start: 0.8108 (OUTLIER) cc_final: 0.7846 (m-40) REVERT: N 453 ASP cc_start: 0.1936 (OUTLIER) cc_final: 0.0884 (m-30) REVERT: N 750 GLU cc_start: 0.4130 (OUTLIER) cc_final: 0.0786 (mp0) REVERT: N 781 THR cc_start: 0.7675 (OUTLIER) cc_final: 0.7436 (p) REVERT: N 801 ILE cc_start: 0.8754 (OUTLIER) cc_final: 0.8376 (tp) REVERT: A 217 GLU cc_start: 0.5320 (mm-30) cc_final: 0.4741 (tt0) REVERT: A 476 ILE cc_start: 0.8230 (tp) cc_final: 0.8013 (tp) REVERT: A 617 THR cc_start: 0.6385 (OUTLIER) cc_final: 0.6089 (p) REVERT: B 217 GLU cc_start: 0.5753 (mm-30) cc_final: 0.4986 (tt0) REVERT: B 309 ILE cc_start: 0.5353 (OUTLIER) cc_final: 0.4940 (mt) REVERT: B 617 THR cc_start: 0.6157 (OUTLIER) cc_final: 0.5765 (p) REVERT: B 762 MET cc_start: 0.7926 (mtp) cc_final: 0.7613 (mtp) REVERT: C 217 GLU cc_start: 0.5285 (mm-30) cc_final: 0.4937 (tt0) REVERT: C 459 LEU cc_start: 0.5630 (mt) cc_final: 0.5419 (mt) REVERT: D 217 GLU cc_start: 0.5449 (mm-30) cc_final: 0.4966 (tt0) REVERT: D 617 THR cc_start: 0.6296 (OUTLIER) cc_final: 0.5933 (p) REVERT: E 217 GLU cc_start: 0.5472 (mm-30) cc_final: 0.4975 (tt0) REVERT: E 232 ARG cc_start: 0.7907 (ttm110) cc_final: 0.7620 (mtm110) REVERT: E 309 ILE cc_start: 0.5489 (OUTLIER) cc_final: 0.4988 (mt) REVERT: E 375 TRP cc_start: 0.6552 (m100) cc_final: 0.6234 (m100) REVERT: E 421 THR cc_start: 0.6322 (OUTLIER) cc_final: 0.6063 (t) REVERT: E 454 GLN cc_start: 0.3050 (OUTLIER) cc_final: 0.2615 (pm20) REVERT: E 581 ASP cc_start: 0.6351 (OUTLIER) cc_final: 0.5903 (t0) REVERT: F 352 ASN cc_start: 0.7739 (OUTLIER) cc_final: 0.7510 (m110) REVERT: F 454 GLN cc_start: 0.3352 (OUTLIER) cc_final: 0.2694 (pm20) REVERT: F 581 ASP cc_start: 0.6148 (OUTLIER) cc_final: 0.5639 (t0) REVERT: F 617 THR cc_start: 0.6311 (OUTLIER) cc_final: 0.5982 (p) REVERT: G 309 ILE cc_start: 0.5354 (OUTLIER) cc_final: 0.4725 (mt) REVERT: G 414 LEU cc_start: 0.6949 (OUTLIER) cc_final: 0.6745 (tp) REVERT: G 581 ASP cc_start: 0.6278 (OUTLIER) cc_final: 0.5798 (t0) outliers start: 610 outliers final: 370 residues processed: 1297 average time/residue: 0.6156 time to fit residues: 1424.9581 Evaluate side-chains 1020 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 406 poor density : 614 time to evaluate : 6.283 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 236 THR Chi-restraints excluded: chain H residue 265 ASN Chi-restraints excluded: chain H residue 281 PHE Chi-restraints excluded: chain H residue 287 THR Chi-restraints excluded: chain H residue 327 THR Chi-restraints excluded: chain H residue 341 VAL Chi-restraints excluded: chain H residue 361 THR Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 410 THR Chi-restraints excluded: chain H residue 414 LEU Chi-restraints excluded: chain H residue 417 ASP Chi-restraints excluded: chain H residue 426 GLU Chi-restraints excluded: chain H residue 456 SER Chi-restraints excluded: chain H residue 475 GLN Chi-restraints excluded: chain H residue 476 ILE Chi-restraints excluded: chain H residue 568 ASP Chi-restraints excluded: chain H residue 590 ASP Chi-restraints excluded: chain H residue 596 SER Chi-restraints excluded: chain H residue 636 ASN Chi-restraints excluded: chain H residue 653 GLU Chi-restraints excluded: chain H residue 679 LEU Chi-restraints excluded: chain H residue 680 THR Chi-restraints excluded: chain H residue 691 LYS Chi-restraints excluded: chain H residue 698 LEU Chi-restraints excluded: chain H residue 707 PHE Chi-restraints excluded: chain H residue 724 THR Chi-restraints excluded: chain H residue 739 THR Chi-restraints excluded: chain H residue 749 ASP Chi-restraints excluded: chain H residue 750 GLU Chi-restraints excluded: chain H residue 793 THR Chi-restraints excluded: chain H residue 837 THR Chi-restraints excluded: chain H residue 853 MET Chi-restraints excluded: chain H residue 866 ASP Chi-restraints excluded: chain I residue 236 THR Chi-restraints excluded: chain I residue 265 ASN Chi-restraints excluded: chain I residue 281 PHE Chi-restraints excluded: chain I residue 287 THR Chi-restraints excluded: chain I residue 327 THR Chi-restraints excluded: chain I residue 341 VAL Chi-restraints excluded: chain I residue 361 THR Chi-restraints excluded: chain I residue 374 SER Chi-restraints excluded: chain I residue 407 THR Chi-restraints excluded: chain I residue 410 THR Chi-restraints excluded: chain I residue 414 LEU Chi-restraints excluded: chain I residue 417 ASP Chi-restraints excluded: chain I residue 426 GLU Chi-restraints excluded: chain I residue 453 ASP Chi-restraints excluded: chain I residue 456 SER Chi-restraints excluded: chain I residue 475 GLN Chi-restraints excluded: chain I residue 512 SER Chi-restraints excluded: chain I residue 568 ASP Chi-restraints excluded: chain I residue 590 ASP Chi-restraints excluded: chain I residue 596 SER Chi-restraints excluded: chain I residue 668 ARG Chi-restraints excluded: chain I residue 679 LEU Chi-restraints excluded: chain I residue 687 LYS Chi-restraints excluded: chain I residue 707 PHE Chi-restraints excluded: chain I residue 724 THR Chi-restraints excluded: chain I residue 739 THR Chi-restraints excluded: chain I residue 749 ASP Chi-restraints excluded: chain I residue 750 GLU Chi-restraints excluded: chain I residue 781 THR Chi-restraints excluded: chain I residue 801 ILE Chi-restraints excluded: chain I residue 854 THR Chi-restraints excluded: chain I residue 866 ASP Chi-restraints excluded: chain J residue 236 THR Chi-restraints excluded: chain J residue 281 PHE Chi-restraints excluded: chain J residue 287 THR Chi-restraints excluded: chain J residue 336 THR Chi-restraints excluded: chain J residue 341 VAL Chi-restraints excluded: chain J residue 361 THR Chi-restraints excluded: chain J residue 374 SER Chi-restraints excluded: chain J residue 407 THR Chi-restraints excluded: chain J residue 414 LEU Chi-restraints excluded: chain J residue 417 ASP Chi-restraints excluded: chain J residue 426 GLU Chi-restraints excluded: chain J residue 456 SER Chi-restraints excluded: chain J residue 467 LEU Chi-restraints excluded: chain J residue 476 ILE Chi-restraints excluded: chain J residue 496 ILE Chi-restraints excluded: chain J residue 512 SER Chi-restraints excluded: chain J residue 523 ASN Chi-restraints excluded: chain J residue 535 LEU Chi-restraints excluded: chain J residue 568 ASP Chi-restraints excluded: chain J residue 590 ASP Chi-restraints excluded: chain J residue 600 ILE Chi-restraints excluded: chain J residue 623 ASP Chi-restraints excluded: chain J residue 631 THR Chi-restraints excluded: chain J residue 679 LEU Chi-restraints excluded: chain J residue 697 TYR Chi-restraints excluded: chain J residue 698 LEU Chi-restraints excluded: chain J residue 707 PHE Chi-restraints excluded: chain J residue 724 THR Chi-restraints excluded: chain J residue 739 THR Chi-restraints excluded: chain J residue 749 ASP Chi-restraints excluded: chain J residue 750 GLU Chi-restraints excluded: chain J residue 809 THR Chi-restraints excluded: chain J residue 854 THR Chi-restraints excluded: chain J residue 866 ASP Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 241 ILE Chi-restraints excluded: chain K residue 281 PHE Chi-restraints excluded: chain K residue 287 THR Chi-restraints excluded: chain K residue 361 THR Chi-restraints excluded: chain K residue 374 SER Chi-restraints excluded: chain K residue 407 THR Chi-restraints excluded: chain K residue 414 LEU Chi-restraints excluded: chain K residue 426 GLU Chi-restraints excluded: chain K residue 496 ILE Chi-restraints excluded: chain K residue 505 ASP Chi-restraints excluded: chain K residue 535 LEU Chi-restraints excluded: chain K residue 551 ILE Chi-restraints excluded: chain K residue 590 ASP Chi-restraints excluded: chain K residue 623 ASP Chi-restraints excluded: chain K residue 631 THR Chi-restraints excluded: chain K residue 707 PHE Chi-restraints excluded: chain K residue 742 ASN Chi-restraints excluded: chain K residue 749 ASP Chi-restraints excluded: chain K residue 750 GLU Chi-restraints excluded: chain K residue 781 THR Chi-restraints excluded: chain K residue 793 THR Chi-restraints excluded: chain K residue 837 THR Chi-restraints excluded: chain K residue 866 ASP Chi-restraints excluded: chain K residue 867 ASP Chi-restraints excluded: chain L residue 236 THR Chi-restraints excluded: chain L residue 281 PHE Chi-restraints excluded: chain L residue 287 THR Chi-restraints excluded: chain L residue 327 THR Chi-restraints excluded: chain L residue 341 VAL Chi-restraints excluded: chain L residue 361 THR Chi-restraints excluded: chain L residue 374 SER Chi-restraints excluded: chain L residue 407 THR Chi-restraints excluded: chain L residue 414 LEU Chi-restraints excluded: chain L residue 417 ASP Chi-restraints excluded: chain L residue 426 GLU Chi-restraints excluded: chain L residue 452 MET Chi-restraints excluded: chain L residue 467 LEU Chi-restraints excluded: chain L residue 476 ILE Chi-restraints excluded: chain L residue 568 ASP Chi-restraints excluded: chain L residue 590 ASP Chi-restraints excluded: chain L residue 623 ASP Chi-restraints excluded: chain L residue 636 ASN Chi-restraints excluded: chain L residue 668 ARG Chi-restraints excluded: chain L residue 679 LEU Chi-restraints excluded: chain L residue 693 GLU Chi-restraints excluded: chain L residue 697 TYR Chi-restraints excluded: chain L residue 698 LEU Chi-restraints excluded: chain L residue 707 PHE Chi-restraints excluded: chain L residue 724 THR Chi-restraints excluded: chain L residue 739 THR Chi-restraints excluded: chain L residue 749 ASP Chi-restraints excluded: chain L residue 750 GLU Chi-restraints excluded: chain L residue 793 THR Chi-restraints excluded: chain L residue 801 ILE Chi-restraints excluded: chain L residue 866 ASP Chi-restraints excluded: chain L residue 867 ASP Chi-restraints excluded: chain M residue 236 THR Chi-restraints excluded: chain M residue 265 ASN Chi-restraints excluded: chain M residue 281 PHE Chi-restraints excluded: chain M residue 287 THR Chi-restraints excluded: chain M residue 327 THR Chi-restraints excluded: chain M residue 341 VAL Chi-restraints excluded: chain M residue 361 THR Chi-restraints excluded: chain M residue 407 THR Chi-restraints excluded: chain M residue 414 LEU Chi-restraints excluded: chain M residue 417 ASP Chi-restraints excluded: chain M residue 426 GLU Chi-restraints excluded: chain M residue 475 GLN Chi-restraints excluded: chain M residue 476 ILE Chi-restraints excluded: chain M residue 512 SER Chi-restraints excluded: chain M residue 535 LEU Chi-restraints excluded: chain M residue 568 ASP Chi-restraints excluded: chain M residue 590 ASP Chi-restraints excluded: chain M residue 668 ARG Chi-restraints excluded: chain M residue 691 LYS Chi-restraints excluded: chain M residue 697 TYR Chi-restraints excluded: chain M residue 707 PHE Chi-restraints excluded: chain M residue 724 THR Chi-restraints excluded: chain M residue 739 THR Chi-restraints excluded: chain M residue 749 ASP Chi-restraints excluded: chain M residue 750 GLU Chi-restraints excluded: chain M residue 837 THR Chi-restraints excluded: chain M residue 854 THR Chi-restraints excluded: chain M residue 866 ASP Chi-restraints excluded: chain N residue 265 ASN Chi-restraints excluded: chain N residue 281 PHE Chi-restraints excluded: chain N residue 341 VAL Chi-restraints excluded: chain N residue 361 THR Chi-restraints excluded: chain N residue 374 SER Chi-restraints excluded: chain N residue 407 THR Chi-restraints excluded: chain N residue 414 LEU Chi-restraints excluded: chain N residue 417 ASP Chi-restraints excluded: chain N residue 422 ILE Chi-restraints excluded: chain N residue 426 GLU Chi-restraints excluded: chain N residue 453 ASP Chi-restraints excluded: chain N residue 476 ILE Chi-restraints excluded: chain N residue 505 ASP Chi-restraints excluded: chain N residue 535 LEU Chi-restraints excluded: chain N residue 568 ASP Chi-restraints excluded: chain N residue 590 ASP Chi-restraints excluded: chain N residue 636 ASN Chi-restraints excluded: chain N residue 646 SER Chi-restraints excluded: chain N residue 707 PHE Chi-restraints excluded: chain N residue 724 THR Chi-restraints excluded: chain N residue 739 THR Chi-restraints excluded: chain N residue 749 ASP Chi-restraints excluded: chain N residue 750 GLU Chi-restraints excluded: chain N residue 781 THR Chi-restraints excluded: chain N residue 801 ILE Chi-restraints excluded: chain N residue 809 THR Chi-restraints excluded: chain N residue 866 ASP Chi-restraints excluded: chain A residue 222 ASP Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 281 PHE Chi-restraints excluded: chain A residue 287 THR Chi-restraints excluded: chain A residue 288 GLU Chi-restraints excluded: chain A residue 309 ILE Chi-restraints excluded: chain A residue 311 THR Chi-restraints excluded: chain A residue 359 HIS Chi-restraints excluded: chain A residue 414 LEU Chi-restraints excluded: chain A residue 463 ASN Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 547 ILE Chi-restraints excluded: chain A residue 568 ASP Chi-restraints excluded: chain A residue 581 ASP Chi-restraints excluded: chain A residue 594 THR Chi-restraints excluded: chain A residue 617 THR Chi-restraints excluded: chain A residue 623 ASP Chi-restraints excluded: chain A residue 654 THR Chi-restraints excluded: chain A residue 679 LEU Chi-restraints excluded: chain A residue 684 ILE Chi-restraints excluded: chain A residue 705 THR Chi-restraints excluded: chain A residue 748 LEU Chi-restraints excluded: chain A residue 753 VAL Chi-restraints excluded: chain A residue 812 TYR Chi-restraints excluded: chain A residue 853 MET Chi-restraints excluded: chain A residue 854 THR Chi-restraints excluded: chain B residue 219 LEU Chi-restraints excluded: chain B residue 222 ASP Chi-restraints excluded: chain B residue 248 SER Chi-restraints excluded: chain B residue 281 PHE Chi-restraints excluded: chain B residue 287 THR Chi-restraints excluded: chain B residue 288 GLU Chi-restraints excluded: chain B residue 309 ILE Chi-restraints excluded: chain B residue 311 THR Chi-restraints excluded: chain B residue 359 HIS Chi-restraints excluded: chain B residue 382 ASN Chi-restraints excluded: chain B residue 463 ASN Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 505 ASP Chi-restraints excluded: chain B residue 568 ASP Chi-restraints excluded: chain B residue 594 THR Chi-restraints excluded: chain B residue 617 THR Chi-restraints excluded: chain B residue 654 THR Chi-restraints excluded: chain B residue 679 LEU Chi-restraints excluded: chain B residue 684 ILE Chi-restraints excluded: chain B residue 698 LEU Chi-restraints excluded: chain B residue 705 THR Chi-restraints excluded: chain B residue 714 THR Chi-restraints excluded: chain B residue 748 LEU Chi-restraints excluded: chain B residue 812 TYR Chi-restraints excluded: chain B residue 853 MET Chi-restraints excluded: chain B residue 854 THR Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 222 ASP Chi-restraints excluded: chain C residue 281 PHE Chi-restraints excluded: chain C residue 287 THR Chi-restraints excluded: chain C residue 309 ILE Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 359 HIS Chi-restraints excluded: chain C residue 382 ASN Chi-restraints excluded: chain C residue 422 ILE Chi-restraints excluded: chain C residue 463 ASN Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 505 ASP Chi-restraints excluded: chain C residue 512 SER Chi-restraints excluded: chain C residue 581 ASP Chi-restraints excluded: chain C residue 594 THR Chi-restraints excluded: chain C residue 617 THR Chi-restraints excluded: chain C residue 654 THR Chi-restraints excluded: chain C residue 679 LEU Chi-restraints excluded: chain C residue 684 ILE Chi-restraints excluded: chain C residue 705 THR Chi-restraints excluded: chain C residue 714 THR Chi-restraints excluded: chain C residue 748 LEU Chi-restraints excluded: chain C residue 761 ILE Chi-restraints excluded: chain C residue 812 TYR Chi-restraints excluded: chain C residue 853 MET Chi-restraints excluded: chain C residue 854 THR Chi-restraints excluded: chain D residue 219 LEU Chi-restraints excluded: chain D residue 222 ASP Chi-restraints excluded: chain D residue 236 THR Chi-restraints excluded: chain D residue 281 PHE Chi-restraints excluded: chain D residue 287 THR Chi-restraints excluded: chain D residue 288 GLU Chi-restraints excluded: chain D residue 359 HIS Chi-restraints excluded: chain D residue 382 ASN Chi-restraints excluded: chain D residue 421 THR Chi-restraints excluded: chain D residue 422 ILE Chi-restraints excluded: chain D residue 462 ILE Chi-restraints excluded: chain D residue 463 ASN Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 547 ILE Chi-restraints excluded: chain D residue 568 ASP Chi-restraints excluded: chain D residue 581 ASP Chi-restraints excluded: chain D residue 594 THR Chi-restraints excluded: chain D residue 617 THR Chi-restraints excluded: chain D residue 654 THR Chi-restraints excluded: chain D residue 679 LEU Chi-restraints excluded: chain D residue 705 THR Chi-restraints excluded: chain D residue 714 THR Chi-restraints excluded: chain D residue 748 LEU Chi-restraints excluded: chain D residue 812 TYR Chi-restraints excluded: chain D residue 853 MET Chi-restraints excluded: chain D residue 854 THR Chi-restraints excluded: chain E residue 221 THR Chi-restraints excluded: chain E residue 236 THR Chi-restraints excluded: chain E residue 269 ASP Chi-restraints excluded: chain E residue 281 PHE Chi-restraints excluded: chain E residue 287 THR Chi-restraints excluded: chain E residue 309 ILE Chi-restraints excluded: chain E residue 352 ASN Chi-restraints excluded: chain E residue 359 HIS Chi-restraints excluded: chain E residue 371 ASN Chi-restraints excluded: chain E residue 382 ASN Chi-restraints excluded: chain E residue 414 LEU Chi-restraints excluded: chain E residue 421 THR Chi-restraints excluded: chain E residue 422 ILE Chi-restraints excluded: chain E residue 454 GLN Chi-restraints excluded: chain E residue 463 ASN Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 568 ASP Chi-restraints excluded: chain E residue 581 ASP Chi-restraints excluded: chain E residue 594 THR Chi-restraints excluded: chain E residue 620 THR Chi-restraints excluded: chain E residue 638 THR Chi-restraints excluded: chain E residue 654 THR Chi-restraints excluded: chain E residue 679 LEU Chi-restraints excluded: chain E residue 705 THR Chi-restraints excluded: chain E residue 714 THR Chi-restraints excluded: chain E residue 748 LEU Chi-restraints excluded: chain E residue 812 TYR Chi-restraints excluded: chain E residue 853 MET Chi-restraints excluded: chain E residue 854 THR Chi-restraints excluded: chain F residue 222 ASP Chi-restraints excluded: chain F residue 248 SER Chi-restraints excluded: chain F residue 269 ASP Chi-restraints excluded: chain F residue 281 PHE Chi-restraints excluded: chain F residue 287 THR Chi-restraints excluded: chain F residue 288 GLU Chi-restraints excluded: chain F residue 352 ASN Chi-restraints excluded: chain F residue 359 HIS Chi-restraints excluded: chain F residue 371 ASN Chi-restraints excluded: chain F residue 422 ILE Chi-restraints excluded: chain F residue 454 GLN Chi-restraints excluded: chain F residue 462 ILE Chi-restraints excluded: chain F residue 463 ASN Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 505 ASP Chi-restraints excluded: chain F residue 512 SER Chi-restraints excluded: chain F residue 568 ASP Chi-restraints excluded: chain F residue 581 ASP Chi-restraints excluded: chain F residue 594 THR Chi-restraints excluded: chain F residue 617 THR Chi-restraints excluded: chain F residue 620 THR Chi-restraints excluded: chain F residue 638 THR Chi-restraints excluded: chain F residue 654 THR Chi-restraints excluded: chain F residue 660 MET Chi-restraints excluded: chain F residue 679 LEU Chi-restraints excluded: chain F residue 684 ILE Chi-restraints excluded: chain F residue 705 THR Chi-restraints excluded: chain F residue 714 THR Chi-restraints excluded: chain F residue 748 LEU Chi-restraints excluded: chain F residue 812 TYR Chi-restraints excluded: chain F residue 853 MET Chi-restraints excluded: chain F residue 854 THR Chi-restraints excluded: chain G residue 222 ASP Chi-restraints excluded: chain G residue 248 SER Chi-restraints excluded: chain G residue 281 PHE Chi-restraints excluded: chain G residue 287 THR Chi-restraints excluded: chain G residue 288 GLU Chi-restraints excluded: chain G residue 309 ILE Chi-restraints excluded: chain G residue 311 THR Chi-restraints excluded: chain G residue 359 HIS Chi-restraints excluded: chain G residue 371 ASN Chi-restraints excluded: chain G residue 382 ASN Chi-restraints excluded: chain G residue 414 LEU Chi-restraints excluded: chain G residue 422 ILE Chi-restraints excluded: chain G residue 463 ASN Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 505 ASP Chi-restraints excluded: chain G residue 568 ASP Chi-restraints excluded: chain G residue 581 ASP Chi-restraints excluded: chain G residue 594 THR Chi-restraints excluded: chain G residue 617 THR Chi-restraints excluded: chain G residue 620 THR Chi-restraints excluded: chain G residue 638 THR Chi-restraints excluded: chain G residue 654 THR Chi-restraints excluded: chain G residue 679 LEU Chi-restraints excluded: chain G residue 684 ILE Chi-restraints excluded: chain G residue 705 THR Chi-restraints excluded: chain G residue 714 THR Chi-restraints excluded: chain G residue 748 LEU Chi-restraints excluded: chain G residue 812 TYR Chi-restraints excluded: chain G residue 853 MET Chi-restraints excluded: chain G residue 854 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 924 random chunks: chunk 466 optimal weight: 8.9990 chunk 260 optimal weight: 2.9990 chunk 698 optimal weight: 5.9990 chunk 571 optimal weight: 0.6980 chunk 231 optimal weight: 6.9990 chunk 840 optimal weight: 0.0770 chunk 908 optimal weight: 30.0000 chunk 748 optimal weight: 7.9990 chunk 833 optimal weight: 0.4980 chunk 286 optimal weight: 8.9990 chunk 674 optimal weight: 0.0970 overall best weight: 0.8738 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 475 GLN ** I 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 475 GLN ** J 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 759 GLN ** K 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 636 ASN ** N 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 363 ASN A 382 ASN B 363 ASN B 368 GLN C 368 GLN E 363 ASN E 368 GLN F 382 ASN G 368 GLN ** G 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6757 moved from start: 0.2079 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 74060 Z= 0.167 Angle : 0.642 7.906 100534 Z= 0.346 Chirality : 0.047 0.222 11312 Planarity : 0.004 0.065 13132 Dihedral : 9.671 88.865 10430 Min Nonbonded Distance : 2.142 Molprobity Statistics. All-atom Clashscore : 12.41 Ramachandran Plot: Outliers : 0.35 % Allowed : 13.73 % Favored : 85.92 % Rotamer: Outliers : 6.45 % Allowed : 22.23 % Favored : 71.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.70 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.60 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.20 (0.08), residues: 9212 helix: -1.31 (0.15), residues: 1036 sheet: -1.04 (0.11), residues: 2044 loop : -2.85 (0.07), residues: 6132 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP L 632 HIS 0.003 0.001 HIS J 359 PHE 0.013 0.001 PHE B 707 TYR 0.015 0.001 TYR G 230 ARG 0.006 0.000 ARG D 394 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18424 Ramachandran restraints generated. 9212 Oldfield, 0 Emsley, 9212 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18424 Ramachandran restraints generated. 9212 Oldfield, 0 Emsley, 9212 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1212 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 529 poor density : 683 time to evaluate : 6.423 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: H 376 ASN cc_start: 0.5632 (OUTLIER) cc_final: 0.5339 (t0) REVERT: H 653 GLU cc_start: 0.4464 (OUTLIER) cc_final: 0.3976 (pm20) REVERT: H 691 LYS cc_start: 0.4312 (OUTLIER) cc_final: 0.3721 (tttp) REVERT: H 750 GLU cc_start: 0.4607 (OUTLIER) cc_final: 0.2354 (mp0) REVERT: I 359 HIS cc_start: 0.6040 (m-70) cc_final: 0.5778 (m-70) REVERT: I 445 SER cc_start: 0.6768 (t) cc_final: 0.6496 (t) REVERT: I 453 ASP cc_start: 0.1643 (OUTLIER) cc_final: 0.1299 (m-30) REVERT: I 679 LEU cc_start: 0.3380 (OUTLIER) cc_final: 0.3117 (mt) REVERT: I 750 GLU cc_start: 0.4711 (OUTLIER) cc_final: 0.1472 (mp0) REVERT: J 462 ILE cc_start: 0.7012 (pt) cc_final: 0.6556 (pt) REVERT: J 545 LEU cc_start: 0.7942 (OUTLIER) cc_final: 0.7529 (mp) REVERT: J 750 GLU cc_start: 0.4827 (OUTLIER) cc_final: 0.1493 (mp0) REVERT: K 377 THR cc_start: 0.8022 (OUTLIER) cc_final: 0.7780 (t) REVERT: K 381 ILE cc_start: 0.6410 (mm) cc_final: 0.6130 (mm) REVERT: K 462 ILE cc_start: 0.6831 (pt) cc_final: 0.6475 (pt) REVERT: K 750 GLU cc_start: 0.5172 (OUTLIER) cc_final: 0.2946 (mp0) REVERT: L 750 GLU cc_start: 0.4587 (OUTLIER) cc_final: 0.1937 (mp0) REVERT: L 822 ASP cc_start: 0.7826 (OUTLIER) cc_final: 0.7442 (m-30) REVERT: M 750 GLU cc_start: 0.4978 (OUTLIER) cc_final: 0.2078 (mp0) REVERT: N 359 HIS cc_start: 0.6257 (m-70) cc_final: 0.5928 (m-70) REVERT: N 453 ASP cc_start: 0.1819 (OUTLIER) cc_final: 0.0870 (m-30) REVERT: N 750 GLU cc_start: 0.4123 (OUTLIER) cc_final: 0.0929 (mp0) REVERT: A 217 GLU cc_start: 0.5136 (mm-30) cc_final: 0.4702 (tt0) REVERT: A 617 THR cc_start: 0.6242 (OUTLIER) cc_final: 0.6041 (p) REVERT: B 217 GLU cc_start: 0.5593 (mm-30) cc_final: 0.4899 (tt0) REVERT: B 762 MET cc_start: 0.7845 (mtp) cc_final: 0.7497 (mtp) REVERT: C 217 GLU cc_start: 0.5268 (mm-30) cc_final: 0.4958 (tt0) REVERT: C 617 THR cc_start: 0.6301 (OUTLIER) cc_final: 0.5954 (p) REVERT: D 217 GLU cc_start: 0.5300 (mm-30) cc_final: 0.4931 (tt0) REVERT: D 375 TRP cc_start: 0.6410 (m100) cc_final: 0.6151 (m100) REVERT: D 617 THR cc_start: 0.6164 (OUTLIER) cc_final: 0.5911 (p) REVERT: E 217 GLU cc_start: 0.5409 (mm-30) cc_final: 0.4941 (tt0) REVERT: E 232 ARG cc_start: 0.7879 (ttm110) cc_final: 0.7624 (mtm110) REVERT: E 581 ASP cc_start: 0.6178 (OUTLIER) cc_final: 0.5715 (t0) REVERT: F 617 THR cc_start: 0.6298 (OUTLIER) cc_final: 0.6048 (p) REVERT: G 581 ASP cc_start: 0.6391 (OUTLIER) cc_final: 0.5814 (t0) outliers start: 529 outliers final: 384 residues processed: 1146 average time/residue: 0.6131 time to fit residues: 1255.6791 Evaluate side-chains 1025 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 406 poor density : 619 time to evaluate : 6.289 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 236 THR Chi-restraints excluded: chain H residue 265 ASN Chi-restraints excluded: chain H residue 281 PHE Chi-restraints excluded: chain H residue 287 THR Chi-restraints excluded: chain H residue 341 VAL Chi-restraints excluded: chain H residue 361 THR Chi-restraints excluded: chain H residue 374 SER Chi-restraints excluded: chain H residue 376 ASN Chi-restraints excluded: chain H residue 377 THR Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 410 THR Chi-restraints excluded: chain H residue 414 LEU Chi-restraints excluded: chain H residue 417 ASP Chi-restraints excluded: chain H residue 426 GLU Chi-restraints excluded: chain H residue 453 ASP Chi-restraints excluded: chain H residue 456 SER Chi-restraints excluded: chain H residue 505 ASP Chi-restraints excluded: chain H residue 568 ASP Chi-restraints excluded: chain H residue 569 ILE Chi-restraints excluded: chain H residue 637 THR Chi-restraints excluded: chain H residue 646 SER Chi-restraints excluded: chain H residue 653 GLU Chi-restraints excluded: chain H residue 680 THR Chi-restraints excluded: chain H residue 691 LYS Chi-restraints excluded: chain H residue 697 TYR Chi-restraints excluded: chain H residue 698 LEU Chi-restraints excluded: chain H residue 707 PHE Chi-restraints excluded: chain H residue 724 THR Chi-restraints excluded: chain H residue 739 THR Chi-restraints excluded: chain H residue 749 ASP Chi-restraints excluded: chain H residue 750 GLU Chi-restraints excluded: chain H residue 807 GLU Chi-restraints excluded: chain H residue 837 THR Chi-restraints excluded: chain H residue 853 MET Chi-restraints excluded: chain H residue 866 ASP Chi-restraints excluded: chain I residue 236 THR Chi-restraints excluded: chain I residue 265 ASN Chi-restraints excluded: chain I residue 281 PHE Chi-restraints excluded: chain I residue 341 VAL Chi-restraints excluded: chain I residue 361 THR Chi-restraints excluded: chain I residue 374 SER Chi-restraints excluded: chain I residue 407 THR Chi-restraints excluded: chain I residue 410 THR Chi-restraints excluded: chain I residue 414 LEU Chi-restraints excluded: chain I residue 417 ASP Chi-restraints excluded: chain I residue 426 GLU Chi-restraints excluded: chain I residue 453 ASP Chi-restraints excluded: chain I residue 456 SER Chi-restraints excluded: chain I residue 535 LEU Chi-restraints excluded: chain I residue 545 LEU Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 590 ASP Chi-restraints excluded: chain I residue 679 LEU Chi-restraints excluded: chain I residue 687 LYS Chi-restraints excluded: chain I residue 707 PHE Chi-restraints excluded: chain I residue 724 THR Chi-restraints excluded: chain I residue 739 THR Chi-restraints excluded: chain I residue 749 ASP Chi-restraints excluded: chain I residue 750 GLU Chi-restraints excluded: chain I residue 801 ILE Chi-restraints excluded: chain I residue 854 THR Chi-restraints excluded: chain I residue 866 ASP Chi-restraints excluded: chain J residue 236 THR Chi-restraints excluded: chain J residue 281 PHE Chi-restraints excluded: chain J residue 287 THR Chi-restraints excluded: chain J residue 311 THR Chi-restraints excluded: chain J residue 341 VAL Chi-restraints excluded: chain J residue 361 THR Chi-restraints excluded: chain J residue 374 SER Chi-restraints excluded: chain J residue 407 THR Chi-restraints excluded: chain J residue 414 LEU Chi-restraints excluded: chain J residue 417 ASP Chi-restraints excluded: chain J residue 422 ILE Chi-restraints excluded: chain J residue 426 GLU Chi-restraints excluded: chain J residue 450 ASN Chi-restraints excluded: chain J residue 452 MET Chi-restraints excluded: chain J residue 467 LEU Chi-restraints excluded: chain J residue 496 ILE Chi-restraints excluded: chain J residue 505 ASP Chi-restraints excluded: chain J residue 512 SER Chi-restraints excluded: chain J residue 523 ASN Chi-restraints excluded: chain J residue 535 LEU Chi-restraints excluded: chain J residue 545 LEU Chi-restraints excluded: chain J residue 590 ASP Chi-restraints excluded: chain J residue 596 SER Chi-restraints excluded: chain J residue 600 ILE Chi-restraints excluded: chain J residue 631 THR Chi-restraints excluded: chain J residue 635 VAL Chi-restraints excluded: chain J residue 679 LEU Chi-restraints excluded: chain J residue 698 LEU Chi-restraints excluded: chain J residue 707 PHE Chi-restraints excluded: chain J residue 718 SER Chi-restraints excluded: chain J residue 724 THR Chi-restraints excluded: chain J residue 739 THR Chi-restraints excluded: chain J residue 749 ASP Chi-restraints excluded: chain J residue 750 GLU Chi-restraints excluded: chain J residue 761 ILE Chi-restraints excluded: chain J residue 809 THR Chi-restraints excluded: chain J residue 854 THR Chi-restraints excluded: chain J residue 866 ASP Chi-restraints excluded: chain J residue 867 ASP Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 281 PHE Chi-restraints excluded: chain K residue 311 THR Chi-restraints excluded: chain K residue 361 THR Chi-restraints excluded: chain K residue 374 SER Chi-restraints excluded: chain K residue 377 THR Chi-restraints excluded: chain K residue 407 THR Chi-restraints excluded: chain K residue 414 LEU Chi-restraints excluded: chain K residue 426 GLU Chi-restraints excluded: chain K residue 535 LEU Chi-restraints excluded: chain K residue 551 ILE Chi-restraints excluded: chain K residue 590 ASP Chi-restraints excluded: chain K residue 600 ILE Chi-restraints excluded: chain K residue 631 THR Chi-restraints excluded: chain K residue 686 VAL Chi-restraints excluded: chain K residue 691 LYS Chi-restraints excluded: chain K residue 707 PHE Chi-restraints excluded: chain K residue 717 ASP Chi-restraints excluded: chain K residue 749 ASP Chi-restraints excluded: chain K residue 750 GLU Chi-restraints excluded: chain K residue 807 GLU Chi-restraints excluded: chain K residue 837 THR Chi-restraints excluded: chain K residue 866 ASP Chi-restraints excluded: chain K residue 867 ASP Chi-restraints excluded: chain L residue 236 THR Chi-restraints excluded: chain L residue 258 VAL Chi-restraints excluded: chain L residue 265 ASN Chi-restraints excluded: chain L residue 281 PHE Chi-restraints excluded: chain L residue 287 THR Chi-restraints excluded: chain L residue 327 THR Chi-restraints excluded: chain L residue 341 VAL Chi-restraints excluded: chain L residue 361 THR Chi-restraints excluded: chain L residue 374 SER Chi-restraints excluded: chain L residue 377 THR Chi-restraints excluded: chain L residue 407 THR Chi-restraints excluded: chain L residue 414 LEU Chi-restraints excluded: chain L residue 426 GLU Chi-restraints excluded: chain L residue 452 MET Chi-restraints excluded: chain L residue 456 SER Chi-restraints excluded: chain L residue 467 LEU Chi-restraints excluded: chain L residue 476 ILE Chi-restraints excluded: chain L residue 505 ASP Chi-restraints excluded: chain L residue 569 ILE Chi-restraints excluded: chain L residue 590 ASP Chi-restraints excluded: chain L residue 681 SER Chi-restraints excluded: chain L residue 693 GLU Chi-restraints excluded: chain L residue 707 PHE Chi-restraints excluded: chain L residue 724 THR Chi-restraints excluded: chain L residue 739 THR Chi-restraints excluded: chain L residue 749 ASP Chi-restraints excluded: chain L residue 750 GLU Chi-restraints excluded: chain L residue 801 ILE Chi-restraints excluded: chain L residue 822 ASP Chi-restraints excluded: chain L residue 866 ASP Chi-restraints excluded: chain L residue 867 ASP Chi-restraints excluded: chain M residue 236 THR Chi-restraints excluded: chain M residue 281 PHE Chi-restraints excluded: chain M residue 287 THR Chi-restraints excluded: chain M residue 341 VAL Chi-restraints excluded: chain M residue 361 THR Chi-restraints excluded: chain M residue 377 THR Chi-restraints excluded: chain M residue 407 THR Chi-restraints excluded: chain M residue 410 THR Chi-restraints excluded: chain M residue 414 LEU Chi-restraints excluded: chain M residue 417 ASP Chi-restraints excluded: chain M residue 426 GLU Chi-restraints excluded: chain M residue 452 MET Chi-restraints excluded: chain M residue 505 ASP Chi-restraints excluded: chain M residue 520 ASP Chi-restraints excluded: chain M residue 535 LEU Chi-restraints excluded: chain M residue 568 ASP Chi-restraints excluded: chain M residue 569 ILE Chi-restraints excluded: chain M residue 590 ASP Chi-restraints excluded: chain M residue 623 ASP Chi-restraints excluded: chain M residue 679 LEU Chi-restraints excluded: chain M residue 707 PHE Chi-restraints excluded: chain M residue 724 THR Chi-restraints excluded: chain M residue 739 THR Chi-restraints excluded: chain M residue 750 GLU Chi-restraints excluded: chain M residue 793 THR Chi-restraints excluded: chain M residue 822 ASP Chi-restraints excluded: chain M residue 854 THR Chi-restraints excluded: chain M residue 866 ASP Chi-restraints excluded: chain N residue 281 PHE Chi-restraints excluded: chain N residue 341 VAL Chi-restraints excluded: chain N residue 360 THR Chi-restraints excluded: chain N residue 361 THR Chi-restraints excluded: chain N residue 374 SER Chi-restraints excluded: chain N residue 407 THR Chi-restraints excluded: chain N residue 414 LEU Chi-restraints excluded: chain N residue 453 ASP Chi-restraints excluded: chain N residue 476 ILE Chi-restraints excluded: chain N residue 535 LEU Chi-restraints excluded: chain N residue 568 ASP Chi-restraints excluded: chain N residue 590 ASP Chi-restraints excluded: chain N residue 646 SER Chi-restraints excluded: chain N residue 668 ARG Chi-restraints excluded: chain N residue 707 PHE Chi-restraints excluded: chain N residue 724 THR Chi-restraints excluded: chain N residue 739 THR Chi-restraints excluded: chain N residue 749 ASP Chi-restraints excluded: chain N residue 750 GLU Chi-restraints excluded: chain N residue 809 THR Chi-restraints excluded: chain N residue 822 ASP Chi-restraints excluded: chain N residue 866 ASP Chi-restraints excluded: chain N residue 867 ASP Chi-restraints excluded: chain A residue 221 THR Chi-restraints excluded: chain A residue 222 ASP Chi-restraints excluded: chain A residue 281 PHE Chi-restraints excluded: chain A residue 287 THR Chi-restraints excluded: chain A residue 288 GLU Chi-restraints excluded: chain A residue 311 THR Chi-restraints excluded: chain A residue 352 ASN Chi-restraints excluded: chain A residue 359 HIS Chi-restraints excluded: chain A residue 382 ASN Chi-restraints excluded: chain A residue 414 LEU Chi-restraints excluded: chain A residue 463 ASN Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 505 ASP Chi-restraints excluded: chain A residue 547 ILE Chi-restraints excluded: chain A residue 581 ASP Chi-restraints excluded: chain A residue 594 THR Chi-restraints excluded: chain A residue 617 THR Chi-restraints excluded: chain A residue 620 THR Chi-restraints excluded: chain A residue 623 ASP Chi-restraints excluded: chain A residue 654 THR Chi-restraints excluded: chain A residue 679 LEU Chi-restraints excluded: chain A residue 684 ILE Chi-restraints excluded: chain A residue 748 LEU Chi-restraints excluded: chain A residue 753 VAL Chi-restraints excluded: chain A residue 812 TYR Chi-restraints excluded: chain A residue 853 MET Chi-restraints excluded: chain A residue 854 THR Chi-restraints excluded: chain B residue 219 LEU Chi-restraints excluded: chain B residue 222 ASP Chi-restraints excluded: chain B residue 248 SER Chi-restraints excluded: chain B residue 269 ASP Chi-restraints excluded: chain B residue 281 PHE Chi-restraints excluded: chain B residue 287 THR Chi-restraints excluded: chain B residue 288 GLU Chi-restraints excluded: chain B residue 311 THR Chi-restraints excluded: chain B residue 352 ASN Chi-restraints excluded: chain B residue 359 HIS Chi-restraints excluded: chain B residue 462 ILE Chi-restraints excluded: chain B residue 463 ASN Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 568 ASP Chi-restraints excluded: chain B residue 581 ASP Chi-restraints excluded: chain B residue 594 THR Chi-restraints excluded: chain B residue 620 THR Chi-restraints excluded: chain B residue 623 ASP Chi-restraints excluded: chain B residue 654 THR Chi-restraints excluded: chain B residue 679 LEU Chi-restraints excluded: chain B residue 684 ILE Chi-restraints excluded: chain B residue 714 THR Chi-restraints excluded: chain B residue 748 LEU Chi-restraints excluded: chain B residue 812 TYR Chi-restraints excluded: chain B residue 837 THR Chi-restraints excluded: chain B residue 853 MET Chi-restraints excluded: chain B residue 854 THR Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 222 ASP Chi-restraints excluded: chain C residue 236 THR Chi-restraints excluded: chain C residue 243 VAL Chi-restraints excluded: chain C residue 281 PHE Chi-restraints excluded: chain C residue 287 THR Chi-restraints excluded: chain C residue 304 MET Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 352 ASN Chi-restraints excluded: chain C residue 359 HIS Chi-restraints excluded: chain C residue 463 ASN Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 505 ASP Chi-restraints excluded: chain C residue 581 ASP Chi-restraints excluded: chain C residue 594 THR Chi-restraints excluded: chain C residue 617 THR Chi-restraints excluded: chain C residue 623 ASP Chi-restraints excluded: chain C residue 654 THR Chi-restraints excluded: chain C residue 658 ILE Chi-restraints excluded: chain C residue 679 LEU Chi-restraints excluded: chain C residue 684 ILE Chi-restraints excluded: chain C residue 714 THR Chi-restraints excluded: chain C residue 748 LEU Chi-restraints excluded: chain C residue 761 ILE Chi-restraints excluded: chain C residue 812 TYR Chi-restraints excluded: chain C residue 853 MET Chi-restraints excluded: chain C residue 854 THR Chi-restraints excluded: chain D residue 219 LEU Chi-restraints excluded: chain D residue 221 THR Chi-restraints excluded: chain D residue 222 ASP Chi-restraints excluded: chain D residue 281 PHE Chi-restraints excluded: chain D residue 287 THR Chi-restraints excluded: chain D residue 288 GLU Chi-restraints excluded: chain D residue 311 THR Chi-restraints excluded: chain D residue 359 HIS Chi-restraints excluded: chain D residue 421 THR Chi-restraints excluded: chain D residue 462 ILE Chi-restraints excluded: chain D residue 463 ASN Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 505 ASP Chi-restraints excluded: chain D residue 581 ASP Chi-restraints excluded: chain D residue 594 THR Chi-restraints excluded: chain D residue 617 THR Chi-restraints excluded: chain D residue 623 ASP Chi-restraints excluded: chain D residue 654 THR Chi-restraints excluded: chain D residue 658 ILE Chi-restraints excluded: chain D residue 679 LEU Chi-restraints excluded: chain D residue 698 LEU Chi-restraints excluded: chain D residue 714 THR Chi-restraints excluded: chain D residue 748 LEU Chi-restraints excluded: chain D residue 812 TYR Chi-restraints excluded: chain D residue 837 THR Chi-restraints excluded: chain D residue 853 MET Chi-restraints excluded: chain D residue 854 THR Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 221 THR Chi-restraints excluded: chain E residue 243 VAL Chi-restraints excluded: chain E residue 269 ASP Chi-restraints excluded: chain E residue 281 PHE Chi-restraints excluded: chain E residue 287 THR Chi-restraints excluded: chain E residue 311 THR Chi-restraints excluded: chain E residue 323 VAL Chi-restraints excluded: chain E residue 359 HIS Chi-restraints excluded: chain E residue 414 LEU Chi-restraints excluded: chain E residue 422 ILE Chi-restraints excluded: chain E residue 456 SER Chi-restraints excluded: chain E residue 463 ASN Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 581 ASP Chi-restraints excluded: chain E residue 594 THR Chi-restraints excluded: chain E residue 620 THR Chi-restraints excluded: chain E residue 623 ASP Chi-restraints excluded: chain E residue 638 THR Chi-restraints excluded: chain E residue 654 THR Chi-restraints excluded: chain E residue 679 LEU Chi-restraints excluded: chain E residue 714 THR Chi-restraints excluded: chain E residue 748 LEU Chi-restraints excluded: chain E residue 812 TYR Chi-restraints excluded: chain E residue 822 ASP Chi-restraints excluded: chain E residue 837 THR Chi-restraints excluded: chain E residue 853 MET Chi-restraints excluded: chain E residue 854 THR Chi-restraints excluded: chain F residue 221 THR Chi-restraints excluded: chain F residue 222 ASP Chi-restraints excluded: chain F residue 236 THR Chi-restraints excluded: chain F residue 240 LEU Chi-restraints excluded: chain F residue 269 ASP Chi-restraints excluded: chain F residue 281 PHE Chi-restraints excluded: chain F residue 287 THR Chi-restraints excluded: chain F residue 288 GLU Chi-restraints excluded: chain F residue 311 THR Chi-restraints excluded: chain F residue 323 VAL Chi-restraints excluded: chain F residue 359 HIS Chi-restraints excluded: chain F residue 382 ASN Chi-restraints excluded: chain F residue 422 ILE Chi-restraints excluded: chain F residue 463 ASN Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 581 ASP Chi-restraints excluded: chain F residue 594 THR Chi-restraints excluded: chain F residue 599 LYS Chi-restraints excluded: chain F residue 617 THR Chi-restraints excluded: chain F residue 620 THR Chi-restraints excluded: chain F residue 623 ASP Chi-restraints excluded: chain F residue 638 THR Chi-restraints excluded: chain F residue 654 THR Chi-restraints excluded: chain F residue 658 ILE Chi-restraints excluded: chain F residue 660 MET Chi-restraints excluded: chain F residue 679 LEU Chi-restraints excluded: chain F residue 684 ILE Chi-restraints excluded: chain F residue 714 THR Chi-restraints excluded: chain F residue 739 THR Chi-restraints excluded: chain F residue 748 LEU Chi-restraints excluded: chain F residue 812 TYR Chi-restraints excluded: chain F residue 853 MET Chi-restraints excluded: chain F residue 854 THR Chi-restraints excluded: chain G residue 222 ASP Chi-restraints excluded: chain G residue 228 ASP Chi-restraints excluded: chain G residue 236 THR Chi-restraints excluded: chain G residue 248 SER Chi-restraints excluded: chain G residue 281 PHE Chi-restraints excluded: chain G residue 287 THR Chi-restraints excluded: chain G residue 288 GLU Chi-restraints excluded: chain G residue 311 THR Chi-restraints excluded: chain G residue 359 HIS Chi-restraints excluded: chain G residue 422 ILE Chi-restraints excluded: chain G residue 463 ASN Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 505 ASP Chi-restraints excluded: chain G residue 581 ASP Chi-restraints excluded: chain G residue 594 THR Chi-restraints excluded: chain G residue 617 THR Chi-restraints excluded: chain G residue 620 THR Chi-restraints excluded: chain G residue 623 ASP Chi-restraints excluded: chain G residue 638 THR Chi-restraints excluded: chain G residue 654 THR Chi-restraints excluded: chain G residue 658 ILE Chi-restraints excluded: chain G residue 679 LEU Chi-restraints excluded: chain G residue 684 ILE Chi-restraints excluded: chain G residue 714 THR Chi-restraints excluded: chain G residue 725 LEU Chi-restraints excluded: chain G residue 748 LEU Chi-restraints excluded: chain G residue 761 ILE Chi-restraints excluded: chain G residue 812 TYR Chi-restraints excluded: chain G residue 853 MET Chi-restraints excluded: chain G residue 854 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 924 random chunks: chunk 830 optimal weight: 4.9990 chunk 632 optimal weight: 10.0000 chunk 436 optimal weight: 10.0000 chunk 93 optimal weight: 3.9990 chunk 401 optimal weight: 5.9990 chunk 564 optimal weight: 1.9990 chunk 843 optimal weight: 20.0000 chunk 893 optimal weight: 6.9990 chunk 440 optimal weight: 5.9990 chunk 799 optimal weight: 0.0980 chunk 240 optimal weight: 20.0000 overall best weight: 3.4188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 682 ASN ** K 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 775 ASN ** L 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 475 GLN A 363 ASN A 454 GLN A 463 ASN B 329 ASN B 475 GLN C 329 ASN C 382 ASN C 475 GLN C 486 ASN ** C 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 329 ASN D 475 GLN E 363 ASN E 475 GLN E 702 GLN ** E 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 329 ASN G 329 ASN G 392 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6873 moved from start: 0.2316 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.067 74060 Z= 0.366 Angle : 0.712 9.045 100534 Z= 0.383 Chirality : 0.050 0.297 11312 Planarity : 0.004 0.064 13132 Dihedral : 9.561 86.791 10342 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 14.25 Ramachandran Plot: Outliers : 0.36 % Allowed : 14.77 % Favored : 84.87 % Rotamer: Outliers : 8.23 % Allowed : 21.29 % Favored : 70.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.70 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.52 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.96 (0.08), residues: 9212 helix: -0.74 (0.17), residues: 910 sheet: -1.18 (0.11), residues: 2142 loop : -2.63 (0.07), residues: 6160 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP L 632 HIS 0.006 0.001 HIS J 359 PHE 0.015 0.002 PHE L 711 TYR 0.018 0.002 TYR G 230 ARG 0.003 0.000 ARG D 394 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18424 Ramachandran restraints generated. 9212 Oldfield, 0 Emsley, 9212 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18424 Ramachandran restraints generated. 9212 Oldfield, 0 Emsley, 9212 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1315 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 675 poor density : 640 time to evaluate : 6.337 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: H 376 ASN cc_start: 0.5695 (OUTLIER) cc_final: 0.5342 (t0) REVERT: H 582 ASP cc_start: 0.6776 (OUTLIER) cc_final: 0.6467 (t0) REVERT: H 653 GLU cc_start: 0.4572 (OUTLIER) cc_final: 0.3705 (pm20) REVERT: H 691 LYS cc_start: 0.4839 (OUTLIER) cc_final: 0.4049 (tttp) REVERT: H 750 GLU cc_start: 0.4896 (OUTLIER) cc_final: 0.2744 (mp0) REVERT: I 750 GLU cc_start: 0.4485 (OUTLIER) cc_final: 0.2311 (mp0) REVERT: J 462 ILE cc_start: 0.7166 (pt) cc_final: 0.6654 (pt) REVERT: J 545 LEU cc_start: 0.8056 (OUTLIER) cc_final: 0.7715 (mp) REVERT: J 632 TRP cc_start: 0.5653 (m100) cc_final: 0.5413 (m100) REVERT: J 668 ARG cc_start: 0.6586 (OUTLIER) cc_final: 0.5900 (ttt180) REVERT: J 750 GLU cc_start: 0.4726 (OUTLIER) cc_final: 0.1235 (mp0) REVERT: K 462 ILE cc_start: 0.6925 (pt) cc_final: 0.6459 (pt) REVERT: K 750 GLU cc_start: 0.4696 (OUTLIER) cc_final: 0.2969 (mp0) REVERT: L 750 GLU cc_start: 0.4700 (OUTLIER) cc_final: 0.2419 (mp0) REVERT: L 822 ASP cc_start: 0.7874 (OUTLIER) cc_final: 0.7424 (m-30) REVERT: L 825 MET cc_start: 0.8470 (mmm) cc_final: 0.8174 (mmt) REVERT: M 600 ILE cc_start: 0.8263 (OUTLIER) cc_final: 0.8061 (mt) REVERT: M 750 GLU cc_start: 0.4934 (OUTLIER) cc_final: 0.3037 (mp0) REVERT: N 359 HIS cc_start: 0.6491 (m-70) cc_final: 0.6283 (m-70) REVERT: N 750 GLU cc_start: 0.4428 (OUTLIER) cc_final: 0.1420 (mp0) REVERT: N 751 PRO cc_start: 0.6416 (Cg_endo) cc_final: 0.6150 (Cg_endo) REVERT: N 781 THR cc_start: 0.8525 (OUTLIER) cc_final: 0.8158 (m) REVERT: N 801 ILE cc_start: 0.8870 (OUTLIER) cc_final: 0.8315 (tp) REVERT: A 217 GLU cc_start: 0.5308 (mm-30) cc_final: 0.4813 (tt0) REVERT: A 359 HIS cc_start: 0.6927 (OUTLIER) cc_final: 0.6618 (m90) REVERT: A 447 LEU cc_start: 0.6818 (OUTLIER) cc_final: 0.6497 (pp) REVERT: A 617 THR cc_start: 0.6288 (OUTLIER) cc_final: 0.6073 (p) REVERT: B 217 GLU cc_start: 0.5788 (mm-30) cc_final: 0.5012 (tt0) REVERT: B 470 LEU cc_start: 0.7079 (mp) cc_final: 0.6874 (mt) REVERT: B 617 THR cc_start: 0.6321 (OUTLIER) cc_final: 0.6048 (p) REVERT: C 217 GLU cc_start: 0.5338 (mm-30) cc_final: 0.4947 (tt0) REVERT: C 617 THR cc_start: 0.6232 (OUTLIER) cc_final: 0.5898 (p) REVERT: D 217 GLU cc_start: 0.5313 (mm-30) cc_final: 0.4979 (tt0) REVERT: D 375 TRP cc_start: 0.6437 (m100) cc_final: 0.6217 (m100) REVERT: D 617 THR cc_start: 0.6243 (OUTLIER) cc_final: 0.5893 (p) REVERT: E 217 GLU cc_start: 0.5625 (mm-30) cc_final: 0.5094 (tt0) REVERT: E 232 ARG cc_start: 0.7962 (ttm110) cc_final: 0.7731 (mtm110) REVERT: E 581 ASP cc_start: 0.6208 (OUTLIER) cc_final: 0.5857 (t0) REVERT: F 375 TRP cc_start: 0.6583 (m100) cc_final: 0.6250 (m100) REVERT: F 617 THR cc_start: 0.6278 (OUTLIER) cc_final: 0.5974 (p) REVERT: G 581 ASP cc_start: 0.6271 (OUTLIER) cc_final: 0.5717 (t0) outliers start: 675 outliers final: 514 residues processed: 1231 average time/residue: 0.6009 time to fit residues: 1328.8197 Evaluate side-chains 1129 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 540 poor density : 589 time to evaluate : 6.212 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 236 THR Chi-restraints excluded: chain H residue 258 VAL Chi-restraints excluded: chain H residue 265 ASN Chi-restraints excluded: chain H residue 281 PHE Chi-restraints excluded: chain H residue 287 THR Chi-restraints excluded: chain H residue 311 THR Chi-restraints excluded: chain H residue 341 VAL Chi-restraints excluded: chain H residue 361 THR Chi-restraints excluded: chain H residue 374 SER Chi-restraints excluded: chain H residue 376 ASN Chi-restraints excluded: chain H residue 377 THR Chi-restraints excluded: chain H residue 393 VAL Chi-restraints excluded: chain H residue 398 THR Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 410 THR Chi-restraints excluded: chain H residue 414 LEU Chi-restraints excluded: chain H residue 417 ASP Chi-restraints excluded: chain H residue 426 GLU Chi-restraints excluded: chain H residue 453 ASP Chi-restraints excluded: chain H residue 456 SER Chi-restraints excluded: chain H residue 467 LEU Chi-restraints excluded: chain H residue 505 ASP Chi-restraints excluded: chain H residue 568 ASP Chi-restraints excluded: chain H residue 582 ASP Chi-restraints excluded: chain H residue 590 ASP Chi-restraints excluded: chain H residue 637 THR Chi-restraints excluded: chain H residue 646 SER Chi-restraints excluded: chain H residue 653 GLU Chi-restraints excluded: chain H residue 680 THR Chi-restraints excluded: chain H residue 681 SER Chi-restraints excluded: chain H residue 691 LYS Chi-restraints excluded: chain H residue 697 TYR Chi-restraints excluded: chain H residue 698 LEU Chi-restraints excluded: chain H residue 707 PHE Chi-restraints excluded: chain H residue 717 ASP Chi-restraints excluded: chain H residue 724 THR Chi-restraints excluded: chain H residue 725 LEU Chi-restraints excluded: chain H residue 739 THR Chi-restraints excluded: chain H residue 749 ASP Chi-restraints excluded: chain H residue 750 GLU Chi-restraints excluded: chain H residue 777 SER Chi-restraints excluded: chain H residue 807 GLU Chi-restraints excluded: chain H residue 809 THR Chi-restraints excluded: chain H residue 837 THR Chi-restraints excluded: chain H residue 853 MET Chi-restraints excluded: chain H residue 866 ASP Chi-restraints excluded: chain H residue 867 ASP Chi-restraints excluded: chain I residue 236 THR Chi-restraints excluded: chain I residue 258 VAL Chi-restraints excluded: chain I residue 265 ASN Chi-restraints excluded: chain I residue 281 PHE Chi-restraints excluded: chain I residue 341 VAL Chi-restraints excluded: chain I residue 361 THR Chi-restraints excluded: chain I residue 374 SER Chi-restraints excluded: chain I residue 389 ILE Chi-restraints excluded: chain I residue 407 THR Chi-restraints excluded: chain I residue 410 THR Chi-restraints excluded: chain I residue 414 LEU Chi-restraints excluded: chain I residue 417 ASP Chi-restraints excluded: chain I residue 422 ILE Chi-restraints excluded: chain I residue 426 GLU Chi-restraints excluded: chain I residue 456 SER Chi-restraints excluded: chain I residue 478 LEU Chi-restraints excluded: chain I residue 505 ASP Chi-restraints excluded: chain I residue 535 LEU Chi-restraints excluded: chain I residue 545 LEU Chi-restraints excluded: chain I residue 568 ASP Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 590 ASP Chi-restraints excluded: chain I residue 679 LEU Chi-restraints excluded: chain I residue 681 SER Chi-restraints excluded: chain I residue 687 LYS Chi-restraints excluded: chain I residue 697 TYR Chi-restraints excluded: chain I residue 707 PHE Chi-restraints excluded: chain I residue 717 ASP Chi-restraints excluded: chain I residue 724 THR Chi-restraints excluded: chain I residue 739 THR Chi-restraints excluded: chain I residue 749 ASP Chi-restraints excluded: chain I residue 750 GLU Chi-restraints excluded: chain I residue 777 SER Chi-restraints excluded: chain I residue 781 THR Chi-restraints excluded: chain I residue 793 THR Chi-restraints excluded: chain I residue 807 GLU Chi-restraints excluded: chain I residue 854 THR Chi-restraints excluded: chain I residue 866 ASP Chi-restraints excluded: chain I residue 867 ASP Chi-restraints excluded: chain J residue 236 THR Chi-restraints excluded: chain J residue 281 PHE Chi-restraints excluded: chain J residue 287 THR Chi-restraints excluded: chain J residue 311 THR Chi-restraints excluded: chain J residue 336 THR Chi-restraints excluded: chain J residue 341 VAL Chi-restraints excluded: chain J residue 361 THR Chi-restraints excluded: chain J residue 374 SER Chi-restraints excluded: chain J residue 389 ILE Chi-restraints excluded: chain J residue 407 THR Chi-restraints excluded: chain J residue 414 LEU Chi-restraints excluded: chain J residue 417 ASP Chi-restraints excluded: chain J residue 422 ILE Chi-restraints excluded: chain J residue 426 GLU Chi-restraints excluded: chain J residue 450 ASN Chi-restraints excluded: chain J residue 452 MET Chi-restraints excluded: chain J residue 456 SER Chi-restraints excluded: chain J residue 467 LEU Chi-restraints excluded: chain J residue 475 GLN Chi-restraints excluded: chain J residue 496 ILE Chi-restraints excluded: chain J residue 505 ASP Chi-restraints excluded: chain J residue 523 ASN Chi-restraints excluded: chain J residue 535 LEU Chi-restraints excluded: chain J residue 545 LEU Chi-restraints excluded: chain J residue 568 ASP Chi-restraints excluded: chain J residue 569 ILE Chi-restraints excluded: chain J residue 590 ASP Chi-restraints excluded: chain J residue 596 SER Chi-restraints excluded: chain J residue 600 ILE Chi-restraints excluded: chain J residue 631 THR Chi-restraints excluded: chain J residue 635 VAL Chi-restraints excluded: chain J residue 668 ARG Chi-restraints excluded: chain J residue 679 LEU Chi-restraints excluded: chain J residue 681 SER Chi-restraints excluded: chain J residue 697 TYR Chi-restraints excluded: chain J residue 698 LEU Chi-restraints excluded: chain J residue 707 PHE Chi-restraints excluded: chain J residue 717 ASP Chi-restraints excluded: chain J residue 718 SER Chi-restraints excluded: chain J residue 724 THR Chi-restraints excluded: chain J residue 739 THR Chi-restraints excluded: chain J residue 749 ASP Chi-restraints excluded: chain J residue 750 GLU Chi-restraints excluded: chain J residue 777 SER Chi-restraints excluded: chain J residue 807 GLU Chi-restraints excluded: chain J residue 809 THR Chi-restraints excluded: chain J residue 854 THR Chi-restraints excluded: chain J residue 866 ASP Chi-restraints excluded: chain J residue 867 ASP Chi-restraints excluded: chain K residue 229 SER Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 259 SER Chi-restraints excluded: chain K residue 281 PHE Chi-restraints excluded: chain K residue 311 THR Chi-restraints excluded: chain K residue 361 THR Chi-restraints excluded: chain K residue 374 SER Chi-restraints excluded: chain K residue 393 VAL Chi-restraints excluded: chain K residue 407 THR Chi-restraints excluded: chain K residue 414 LEU Chi-restraints excluded: chain K residue 417 ASP Chi-restraints excluded: chain K residue 426 GLU Chi-restraints excluded: chain K residue 467 LEU Chi-restraints excluded: chain K residue 496 ILE Chi-restraints excluded: chain K residue 502 SER Chi-restraints excluded: chain K residue 505 ASP Chi-restraints excluded: chain K residue 535 LEU Chi-restraints excluded: chain K residue 568 ASP Chi-restraints excluded: chain K residue 590 ASP Chi-restraints excluded: chain K residue 600 ILE Chi-restraints excluded: chain K residue 631 THR Chi-restraints excluded: chain K residue 686 VAL Chi-restraints excluded: chain K residue 695 THR Chi-restraints excluded: chain K residue 707 PHE Chi-restraints excluded: chain K residue 710 GLU Chi-restraints excluded: chain K residue 717 ASP Chi-restraints excluded: chain K residue 749 ASP Chi-restraints excluded: chain K residue 750 GLU Chi-restraints excluded: chain K residue 777 SER Chi-restraints excluded: chain K residue 793 THR Chi-restraints excluded: chain K residue 807 GLU Chi-restraints excluded: chain K residue 809 THR Chi-restraints excluded: chain K residue 824 GLU Chi-restraints excluded: chain K residue 866 ASP Chi-restraints excluded: chain K residue 867 ASP Chi-restraints excluded: chain L residue 231 GLU Chi-restraints excluded: chain L residue 236 THR Chi-restraints excluded: chain L residue 258 VAL Chi-restraints excluded: chain L residue 265 ASN Chi-restraints excluded: chain L residue 280 SER Chi-restraints excluded: chain L residue 281 PHE Chi-restraints excluded: chain L residue 317 THR Chi-restraints excluded: chain L residue 327 THR Chi-restraints excluded: chain L residue 341 VAL Chi-restraints excluded: chain L residue 361 THR Chi-restraints excluded: chain L residue 377 THR Chi-restraints excluded: chain L residue 407 THR Chi-restraints excluded: chain L residue 414 LEU Chi-restraints excluded: chain L residue 417 ASP Chi-restraints excluded: chain L residue 426 GLU Chi-restraints excluded: chain L residue 452 MET Chi-restraints excluded: chain L residue 467 LEU Chi-restraints excluded: chain L residue 476 ILE Chi-restraints excluded: chain L residue 505 ASP Chi-restraints excluded: chain L residue 545 LEU Chi-restraints excluded: chain L residue 568 ASP Chi-restraints excluded: chain L residue 569 ILE Chi-restraints excluded: chain L residue 590 ASP Chi-restraints excluded: chain L residue 596 SER Chi-restraints excluded: chain L residue 681 SER Chi-restraints excluded: chain L residue 682 ASN Chi-restraints excluded: chain L residue 693 GLU Chi-restraints excluded: chain L residue 697 TYR Chi-restraints excluded: chain L residue 698 LEU Chi-restraints excluded: chain L residue 707 PHE Chi-restraints excluded: chain L residue 717 ASP Chi-restraints excluded: chain L residue 724 THR Chi-restraints excluded: chain L residue 739 THR Chi-restraints excluded: chain L residue 749 ASP Chi-restraints excluded: chain L residue 750 GLU Chi-restraints excluded: chain L residue 777 SER Chi-restraints excluded: chain L residue 801 ILE Chi-restraints excluded: chain L residue 809 THR Chi-restraints excluded: chain L residue 822 ASP Chi-restraints excluded: chain L residue 854 THR Chi-restraints excluded: chain L residue 866 ASP Chi-restraints excluded: chain L residue 867 ASP Chi-restraints excluded: chain M residue 236 THR Chi-restraints excluded: chain M residue 265 ASN Chi-restraints excluded: chain M residue 280 SER Chi-restraints excluded: chain M residue 281 PHE Chi-restraints excluded: chain M residue 287 THR Chi-restraints excluded: chain M residue 311 THR Chi-restraints excluded: chain M residue 341 VAL Chi-restraints excluded: chain M residue 361 THR Chi-restraints excluded: chain M residue 407 THR Chi-restraints excluded: chain M residue 414 LEU Chi-restraints excluded: chain M residue 417 ASP Chi-restraints excluded: chain M residue 422 ILE Chi-restraints excluded: chain M residue 426 GLU Chi-restraints excluded: chain M residue 452 MET Chi-restraints excluded: chain M residue 475 GLN Chi-restraints excluded: chain M residue 478 LEU Chi-restraints excluded: chain M residue 502 SER Chi-restraints excluded: chain M residue 505 ASP Chi-restraints excluded: chain M residue 535 LEU Chi-restraints excluded: chain M residue 568 ASP Chi-restraints excluded: chain M residue 569 ILE Chi-restraints excluded: chain M residue 590 ASP Chi-restraints excluded: chain M residue 600 ILE Chi-restraints excluded: chain M residue 623 ASP Chi-restraints excluded: chain M residue 679 LEU Chi-restraints excluded: chain M residue 681 SER Chi-restraints excluded: chain M residue 707 PHE Chi-restraints excluded: chain M residue 717 ASP Chi-restraints excluded: chain M residue 724 THR Chi-restraints excluded: chain M residue 739 THR Chi-restraints excluded: chain M residue 750 GLU Chi-restraints excluded: chain M residue 777 SER Chi-restraints excluded: chain M residue 807 GLU Chi-restraints excluded: chain M residue 822 ASP Chi-restraints excluded: chain M residue 853 MET Chi-restraints excluded: chain M residue 854 THR Chi-restraints excluded: chain M residue 866 ASP Chi-restraints excluded: chain N residue 281 PHE Chi-restraints excluded: chain N residue 311 THR Chi-restraints excluded: chain N residue 341 VAL Chi-restraints excluded: chain N residue 360 THR Chi-restraints excluded: chain N residue 361 THR Chi-restraints excluded: chain N residue 389 ILE Chi-restraints excluded: chain N residue 407 THR Chi-restraints excluded: chain N residue 414 LEU Chi-restraints excluded: chain N residue 417 ASP Chi-restraints excluded: chain N residue 422 ILE Chi-restraints excluded: chain N residue 467 LEU Chi-restraints excluded: chain N residue 476 ILE Chi-restraints excluded: chain N residue 505 ASP Chi-restraints excluded: chain N residue 535 LEU Chi-restraints excluded: chain N residue 558 THR Chi-restraints excluded: chain N residue 568 ASP Chi-restraints excluded: chain N residue 590 ASP Chi-restraints excluded: chain N residue 636 ASN Chi-restraints excluded: chain N residue 646 SER Chi-restraints excluded: chain N residue 697 TYR Chi-restraints excluded: chain N residue 707 PHE Chi-restraints excluded: chain N residue 717 ASP Chi-restraints excluded: chain N residue 724 THR Chi-restraints excluded: chain N residue 739 THR Chi-restraints excluded: chain N residue 749 ASP Chi-restraints excluded: chain N residue 750 GLU Chi-restraints excluded: chain N residue 761 ILE Chi-restraints excluded: chain N residue 777 SER Chi-restraints excluded: chain N residue 781 THR Chi-restraints excluded: chain N residue 801 ILE Chi-restraints excluded: chain N residue 809 THR Chi-restraints excluded: chain N residue 866 ASP Chi-restraints excluded: chain N residue 867 ASP Chi-restraints excluded: chain A residue 221 THR Chi-restraints excluded: chain A residue 222 ASP Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 243 VAL Chi-restraints excluded: chain A residue 281 PHE Chi-restraints excluded: chain A residue 287 THR Chi-restraints excluded: chain A residue 288 GLU Chi-restraints excluded: chain A residue 309 ILE Chi-restraints excluded: chain A residue 311 THR Chi-restraints excluded: chain A residue 352 ASN Chi-restraints excluded: chain A residue 359 HIS Chi-restraints excluded: chain A residue 414 LEU Chi-restraints excluded: chain A residue 447 LEU Chi-restraints excluded: chain A residue 456 SER Chi-restraints excluded: chain A residue 463 ASN Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 547 ILE Chi-restraints excluded: chain A residue 568 ASP Chi-restraints excluded: chain A residue 581 ASP Chi-restraints excluded: chain A residue 594 THR Chi-restraints excluded: chain A residue 610 ASN Chi-restraints excluded: chain A residue 617 THR Chi-restraints excluded: chain A residue 620 THR Chi-restraints excluded: chain A residue 623 ASP Chi-restraints excluded: chain A residue 654 THR Chi-restraints excluded: chain A residue 679 LEU Chi-restraints excluded: chain A residue 684 ILE Chi-restraints excluded: chain A residue 705 THR Chi-restraints excluded: chain A residue 718 SER Chi-restraints excluded: chain A residue 748 LEU Chi-restraints excluded: chain A residue 753 VAL Chi-restraints excluded: chain A residue 812 TYR Chi-restraints excluded: chain A residue 853 MET Chi-restraints excluded: chain A residue 854 THR Chi-restraints excluded: chain B residue 219 LEU Chi-restraints excluded: chain B residue 222 ASP Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 236 THR Chi-restraints excluded: chain B residue 241 ILE Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 248 SER Chi-restraints excluded: chain B residue 281 PHE Chi-restraints excluded: chain B residue 287 THR Chi-restraints excluded: chain B residue 288 GLU Chi-restraints excluded: chain B residue 311 THR Chi-restraints excluded: chain B residue 359 HIS Chi-restraints excluded: chain B residue 365 THR Chi-restraints excluded: chain B residue 429 ILE Chi-restraints excluded: chain B residue 456 SER Chi-restraints excluded: chain B residue 462 ILE Chi-restraints excluded: chain B residue 463 ASN Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 505 ASP Chi-restraints excluded: chain B residue 512 SER Chi-restraints excluded: chain B residue 547 ILE Chi-restraints excluded: chain B residue 581 ASP Chi-restraints excluded: chain B residue 594 THR Chi-restraints excluded: chain B residue 617 THR Chi-restraints excluded: chain B residue 620 THR Chi-restraints excluded: chain B residue 623 ASP Chi-restraints excluded: chain B residue 654 THR Chi-restraints excluded: chain B residue 660 MET Chi-restraints excluded: chain B residue 679 LEU Chi-restraints excluded: chain B residue 684 ILE Chi-restraints excluded: chain B residue 698 LEU Chi-restraints excluded: chain B residue 714 THR Chi-restraints excluded: chain B residue 725 LEU Chi-restraints excluded: chain B residue 748 LEU Chi-restraints excluded: chain B residue 812 TYR Chi-restraints excluded: chain B residue 837 THR Chi-restraints excluded: chain B residue 853 MET Chi-restraints excluded: chain B residue 854 THR Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 222 ASP Chi-restraints excluded: chain C residue 236 THR Chi-restraints excluded: chain C residue 241 ILE Chi-restraints excluded: chain C residue 243 VAL Chi-restraints excluded: chain C residue 281 PHE Chi-restraints excluded: chain C residue 287 THR Chi-restraints excluded: chain C residue 304 MET Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 352 ASN Chi-restraints excluded: chain C residue 359 HIS Chi-restraints excluded: chain C residue 371 ASN Chi-restraints excluded: chain C residue 422 ILE Chi-restraints excluded: chain C residue 429 ILE Chi-restraints excluded: chain C residue 456 SER Chi-restraints excluded: chain C residue 462 ILE Chi-restraints excluded: chain C residue 463 ASN Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 505 ASP Chi-restraints excluded: chain C residue 547 ILE Chi-restraints excluded: chain C residue 581 ASP Chi-restraints excluded: chain C residue 594 THR Chi-restraints excluded: chain C residue 617 THR Chi-restraints excluded: chain C residue 623 ASP Chi-restraints excluded: chain C residue 654 THR Chi-restraints excluded: chain C residue 658 ILE Chi-restraints excluded: chain C residue 662 GLU Chi-restraints excluded: chain C residue 679 LEU Chi-restraints excluded: chain C residue 684 ILE Chi-restraints excluded: chain C residue 714 THR Chi-restraints excluded: chain C residue 718 SER Chi-restraints excluded: chain C residue 741 LEU Chi-restraints excluded: chain C residue 748 LEU Chi-restraints excluded: chain C residue 761 ILE Chi-restraints excluded: chain C residue 812 TYR Chi-restraints excluded: chain C residue 837 THR Chi-restraints excluded: chain C residue 853 MET Chi-restraints excluded: chain C residue 854 THR Chi-restraints excluded: chain D residue 219 LEU Chi-restraints excluded: chain D residue 221 THR Chi-restraints excluded: chain D residue 222 ASP Chi-restraints excluded: chain D residue 243 VAL Chi-restraints excluded: chain D residue 281 PHE Chi-restraints excluded: chain D residue 287 THR Chi-restraints excluded: chain D residue 288 GLU Chi-restraints excluded: chain D residue 307 LEU Chi-restraints excluded: chain D residue 311 THR Chi-restraints excluded: chain D residue 317 THR Chi-restraints excluded: chain D residue 359 HIS Chi-restraints excluded: chain D residue 422 ILE Chi-restraints excluded: chain D residue 462 ILE Chi-restraints excluded: chain D residue 463 ASN Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 505 ASP Chi-restraints excluded: chain D residue 547 ILE Chi-restraints excluded: chain D residue 581 ASP Chi-restraints excluded: chain D residue 594 THR Chi-restraints excluded: chain D residue 617 THR Chi-restraints excluded: chain D residue 623 ASP Chi-restraints excluded: chain D residue 654 THR Chi-restraints excluded: chain D residue 658 ILE Chi-restraints excluded: chain D residue 660 MET Chi-restraints excluded: chain D residue 662 GLU Chi-restraints excluded: chain D residue 679 LEU Chi-restraints excluded: chain D residue 684 ILE Chi-restraints excluded: chain D residue 714 THR Chi-restraints excluded: chain D residue 725 LEU Chi-restraints excluded: chain D residue 748 LEU Chi-restraints excluded: chain D residue 801 ILE Chi-restraints excluded: chain D residue 812 TYR Chi-restraints excluded: chain D residue 837 THR Chi-restraints excluded: chain D residue 853 MET Chi-restraints excluded: chain D residue 854 THR Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 221 THR Chi-restraints excluded: chain E residue 243 VAL Chi-restraints excluded: chain E residue 281 PHE Chi-restraints excluded: chain E residue 287 THR Chi-restraints excluded: chain E residue 311 THR Chi-restraints excluded: chain E residue 352 ASN Chi-restraints excluded: chain E residue 359 HIS Chi-restraints excluded: chain E residue 371 ASN Chi-restraints excluded: chain E residue 383 LYS Chi-restraints excluded: chain E residue 412 LEU Chi-restraints excluded: chain E residue 414 LEU Chi-restraints excluded: chain E residue 422 ILE Chi-restraints excluded: chain E residue 429 ILE Chi-restraints excluded: chain E residue 456 SER Chi-restraints excluded: chain E residue 462 ILE Chi-restraints excluded: chain E residue 463 ASN Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 505 ASP Chi-restraints excluded: chain E residue 581 ASP Chi-restraints excluded: chain E residue 594 THR Chi-restraints excluded: chain E residue 620 THR Chi-restraints excluded: chain E residue 623 ASP Chi-restraints excluded: chain E residue 638 THR Chi-restraints excluded: chain E residue 654 THR Chi-restraints excluded: chain E residue 679 LEU Chi-restraints excluded: chain E residue 686 VAL Chi-restraints excluded: chain E residue 705 THR Chi-restraints excluded: chain E residue 714 THR Chi-restraints excluded: chain E residue 718 SER Chi-restraints excluded: chain E residue 748 LEU Chi-restraints excluded: chain E residue 812 TYR Chi-restraints excluded: chain E residue 837 THR Chi-restraints excluded: chain E residue 853 MET Chi-restraints excluded: chain E residue 854 THR Chi-restraints excluded: chain F residue 221 THR Chi-restraints excluded: chain F residue 222 ASP Chi-restraints excluded: chain F residue 228 ASP Chi-restraints excluded: chain F residue 236 THR Chi-restraints excluded: chain F residue 240 LEU Chi-restraints excluded: chain F residue 243 VAL Chi-restraints excluded: chain F residue 281 PHE Chi-restraints excluded: chain F residue 287 THR Chi-restraints excluded: chain F residue 288 GLU Chi-restraints excluded: chain F residue 311 THR Chi-restraints excluded: chain F residue 359 HIS Chi-restraints excluded: chain F residue 365 THR Chi-restraints excluded: chain F residue 371 ASN Chi-restraints excluded: chain F residue 422 ILE Chi-restraints excluded: chain F residue 456 SER Chi-restraints excluded: chain F residue 462 ILE Chi-restraints excluded: chain F residue 463 ASN Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 505 ASP Chi-restraints excluded: chain F residue 547 ILE Chi-restraints excluded: chain F residue 581 ASP Chi-restraints excluded: chain F residue 594 THR Chi-restraints excluded: chain F residue 599 LYS Chi-restraints excluded: chain F residue 617 THR Chi-restraints excluded: chain F residue 620 THR Chi-restraints excluded: chain F residue 623 ASP Chi-restraints excluded: chain F residue 638 THR Chi-restraints excluded: chain F residue 654 THR Chi-restraints excluded: chain F residue 658 ILE Chi-restraints excluded: chain F residue 660 MET Chi-restraints excluded: chain F residue 679 LEU Chi-restraints excluded: chain F residue 684 ILE Chi-restraints excluded: chain F residue 705 THR Chi-restraints excluded: chain F residue 714 THR Chi-restraints excluded: chain F residue 718 SER Chi-restraints excluded: chain F residue 739 THR Chi-restraints excluded: chain F residue 748 LEU Chi-restraints excluded: chain F residue 812 TYR Chi-restraints excluded: chain F residue 837 THR Chi-restraints excluded: chain F residue 853 MET Chi-restraints excluded: chain F residue 854 THR Chi-restraints excluded: chain G residue 222 ASP Chi-restraints excluded: chain G residue 228 ASP Chi-restraints excluded: chain G residue 236 THR Chi-restraints excluded: chain G residue 243 VAL Chi-restraints excluded: chain G residue 248 SER Chi-restraints excluded: chain G residue 281 PHE Chi-restraints excluded: chain G residue 287 THR Chi-restraints excluded: chain G residue 311 THR Chi-restraints excluded: chain G residue 359 HIS Chi-restraints excluded: chain G residue 365 THR Chi-restraints excluded: chain G residue 371 ASN Chi-restraints excluded: chain G residue 422 ILE Chi-restraints excluded: chain G residue 429 ILE Chi-restraints excluded: chain G residue 456 SER Chi-restraints excluded: chain G residue 463 ASN Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 505 ASP Chi-restraints excluded: chain G residue 568 ASP Chi-restraints excluded: chain G residue 581 ASP Chi-restraints excluded: chain G residue 594 THR Chi-restraints excluded: chain G residue 617 THR Chi-restraints excluded: chain G residue 620 THR Chi-restraints excluded: chain G residue 623 ASP Chi-restraints excluded: chain G residue 638 THR Chi-restraints excluded: chain G residue 654 THR Chi-restraints excluded: chain G residue 658 ILE Chi-restraints excluded: chain G residue 679 LEU Chi-restraints excluded: chain G residue 684 ILE Chi-restraints excluded: chain G residue 705 THR Chi-restraints excluded: chain G residue 714 THR Chi-restraints excluded: chain G residue 718 SER Chi-restraints excluded: chain G residue 725 LEU Chi-restraints excluded: chain G residue 748 LEU Chi-restraints excluded: chain G residue 812 TYR Chi-restraints excluded: chain G residue 837 THR Chi-restraints excluded: chain G residue 853 MET Chi-restraints excluded: chain G residue 854 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 924 random chunks: chunk 743 optimal weight: 5.9990 chunk 506 optimal weight: 0.0980 chunk 12 optimal weight: 6.9990 chunk 665 optimal weight: 9.9990 chunk 368 optimal weight: 10.0000 chunk 762 optimal weight: 5.9990 chunk 617 optimal weight: 2.9990 chunk 1 optimal weight: 5.9990 chunk 456 optimal weight: 0.8980 chunk 801 optimal weight: 20.0000 chunk 225 optimal weight: 0.7980 overall best weight: 2.1584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 352 ASN ** I 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 363 ASN B 329 ASN C 382 ASN ** C 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 329 ASN E 463 ASN ** E 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 329 ASN F 382 ASN ** F 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 329 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6839 moved from start: 0.2588 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 74060 Z= 0.257 Angle : 0.661 8.636 100534 Z= 0.356 Chirality : 0.048 0.249 11312 Planarity : 0.004 0.068 13132 Dihedral : 9.328 88.129 10331 Min Nonbonded Distance : 2.093 Molprobity Statistics. All-atom Clashscore : 13.14 Ramachandran Plot: Outliers : 0.34 % Allowed : 14.13 % Favored : 85.53 % Rotamer: Outliers : 7.59 % Allowed : 22.53 % Favored : 69.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.70 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.49 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.74 (0.08), residues: 9212 helix: -0.57 (0.17), residues: 924 sheet: -0.76 (0.11), residues: 2114 loop : -2.58 (0.08), residues: 6174 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A 632 HIS 0.009 0.001 HIS I 359 PHE 0.019 0.001 PHE N 580 TYR 0.024 0.001 TYR C 230 ARG 0.004 0.000 ARG I 668 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18424 Ramachandran restraints generated. 9212 Oldfield, 0 Emsley, 9212 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18424 Ramachandran restraints generated. 9212 Oldfield, 0 Emsley, 9212 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1280 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 623 poor density : 657 time to evaluate : 6.339 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: H 231 GLU cc_start: 0.8306 (OUTLIER) cc_final: 0.8004 (tt0) REVERT: H 468 LYS cc_start: 0.6197 (mptt) cc_final: 0.5946 (mmtt) REVERT: H 545 LEU cc_start: 0.8069 (OUTLIER) cc_final: 0.7681 (mp) REVERT: H 653 GLU cc_start: 0.4286 (OUTLIER) cc_final: 0.3295 (pm20) REVERT: H 691 LYS cc_start: 0.4720 (OUTLIER) cc_final: 0.3961 (tttp) REVERT: H 750 GLU cc_start: 0.4791 (OUTLIER) cc_final: 0.2637 (mp0) REVERT: I 679 LEU cc_start: 0.3713 (OUTLIER) cc_final: 0.3334 (mt) REVERT: I 750 GLU cc_start: 0.4424 (OUTLIER) cc_final: 0.1474 (mp0) REVERT: J 462 ILE cc_start: 0.7056 (pt) cc_final: 0.6535 (pt) REVERT: J 545 LEU cc_start: 0.8068 (OUTLIER) cc_final: 0.7746 (mp) REVERT: J 632 TRP cc_start: 0.5726 (m100) cc_final: 0.5485 (m100) REVERT: J 668 ARG cc_start: 0.6486 (OUTLIER) cc_final: 0.5492 (ttt180) REVERT: J 750 GLU cc_start: 0.4580 (OUTLIER) cc_final: 0.1476 (mp0) REVERT: K 750 GLU cc_start: 0.4465 (OUTLIER) cc_final: 0.2502 (mp0) REVERT: K 781 THR cc_start: 0.8241 (OUTLIER) cc_final: 0.7906 (m) REVERT: L 750 GLU cc_start: 0.4680 (OUTLIER) cc_final: 0.2098 (mp0) REVERT: L 822 ASP cc_start: 0.7817 (OUTLIER) cc_final: 0.7448 (m-30) REVERT: M 468 LYS cc_start: 0.6478 (mmtt) cc_final: 0.6160 (mmtm) REVERT: M 750 GLU cc_start: 0.4880 (OUTLIER) cc_final: 0.2714 (mp0) REVERT: N 594 THR cc_start: 0.7155 (m) cc_final: 0.6909 (m) REVERT: N 750 GLU cc_start: 0.4605 (OUTLIER) cc_final: 0.1628 (mp0) REVERT: N 751 PRO cc_start: 0.6227 (Cg_endo) cc_final: 0.6013 (Cg_endo) REVERT: N 781 THR cc_start: 0.8346 (OUTLIER) cc_final: 0.8058 (m) REVERT: N 801 ILE cc_start: 0.8868 (OUTLIER) cc_final: 0.8372 (tp) REVERT: A 217 GLU cc_start: 0.5254 (mm-30) cc_final: 0.4754 (tt0) REVERT: A 359 HIS cc_start: 0.6864 (OUTLIER) cc_final: 0.6582 (m90) REVERT: A 617 THR cc_start: 0.6270 (OUTLIER) cc_final: 0.6068 (p) REVERT: B 217 GLU cc_start: 0.5726 (mm-30) cc_final: 0.4983 (tt0) REVERT: B 375 TRP cc_start: 0.6357 (m100) cc_final: 0.6050 (m100) REVERT: B 762 MET cc_start: 0.7847 (mtp) cc_final: 0.7487 (mtp) REVERT: C 217 GLU cc_start: 0.5190 (mm-30) cc_final: 0.4858 (tt0) REVERT: C 617 THR cc_start: 0.6177 (OUTLIER) cc_final: 0.5894 (p) REVERT: D 217 GLU cc_start: 0.5233 (mm-30) cc_final: 0.4941 (tt0) REVERT: D 617 THR cc_start: 0.6222 (OUTLIER) cc_final: 0.5944 (p) REVERT: E 217 GLU cc_start: 0.5604 (mm-30) cc_final: 0.5063 (tt0) REVERT: E 581 ASP cc_start: 0.6280 (OUTLIER) cc_final: 0.5972 (t0) REVERT: F 375 TRP cc_start: 0.6565 (m100) cc_final: 0.6249 (m100) REVERT: F 599 LYS cc_start: 0.4606 (OUTLIER) cc_final: 0.3563 (mptp) REVERT: F 617 THR cc_start: 0.6427 (OUTLIER) cc_final: 0.6130 (p) REVERT: G 581 ASP cc_start: 0.6269 (OUTLIER) cc_final: 0.5751 (t0) outliers start: 623 outliers final: 498 residues processed: 1208 average time/residue: 0.6053 time to fit residues: 1309.5146 Evaluate side-chains 1126 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 524 poor density : 602 time to evaluate : 6.334 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 231 GLU Chi-restraints excluded: chain H residue 236 THR Chi-restraints excluded: chain H residue 265 ASN Chi-restraints excluded: chain H residue 281 PHE Chi-restraints excluded: chain H residue 311 THR Chi-restraints excluded: chain H residue 341 VAL Chi-restraints excluded: chain H residue 361 THR Chi-restraints excluded: chain H residue 374 SER Chi-restraints excluded: chain H residue 377 THR Chi-restraints excluded: chain H residue 393 VAL Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 409 THR Chi-restraints excluded: chain H residue 410 THR Chi-restraints excluded: chain H residue 414 LEU Chi-restraints excluded: chain H residue 417 ASP Chi-restraints excluded: chain H residue 426 GLU Chi-restraints excluded: chain H residue 453 ASP Chi-restraints excluded: chain H residue 456 SER Chi-restraints excluded: chain H residue 467 LEU Chi-restraints excluded: chain H residue 502 SER Chi-restraints excluded: chain H residue 505 ASP Chi-restraints excluded: chain H residue 530 VAL Chi-restraints excluded: chain H residue 536 GLN Chi-restraints excluded: chain H residue 545 LEU Chi-restraints excluded: chain H residue 568 ASP Chi-restraints excluded: chain H residue 569 ILE Chi-restraints excluded: chain H residue 637 THR Chi-restraints excluded: chain H residue 653 GLU Chi-restraints excluded: chain H residue 668 ARG Chi-restraints excluded: chain H residue 680 THR Chi-restraints excluded: chain H residue 691 LYS Chi-restraints excluded: chain H residue 697 TYR Chi-restraints excluded: chain H residue 698 LEU Chi-restraints excluded: chain H residue 705 THR Chi-restraints excluded: chain H residue 707 PHE Chi-restraints excluded: chain H residue 717 ASP Chi-restraints excluded: chain H residue 724 THR Chi-restraints excluded: chain H residue 739 THR Chi-restraints excluded: chain H residue 749 ASP Chi-restraints excluded: chain H residue 750 GLU Chi-restraints excluded: chain H residue 777 SER Chi-restraints excluded: chain H residue 807 GLU Chi-restraints excluded: chain H residue 809 THR Chi-restraints excluded: chain H residue 824 GLU Chi-restraints excluded: chain H residue 837 THR Chi-restraints excluded: chain H residue 853 MET Chi-restraints excluded: chain H residue 866 ASP Chi-restraints excluded: chain H residue 867 ASP Chi-restraints excluded: chain I residue 236 THR Chi-restraints excluded: chain I residue 265 ASN Chi-restraints excluded: chain I residue 281 PHE Chi-restraints excluded: chain I residue 341 VAL Chi-restraints excluded: chain I residue 361 THR Chi-restraints excluded: chain I residue 374 SER Chi-restraints excluded: chain I residue 389 ILE Chi-restraints excluded: chain I residue 398 THR Chi-restraints excluded: chain I residue 407 THR Chi-restraints excluded: chain I residue 410 THR Chi-restraints excluded: chain I residue 414 LEU Chi-restraints excluded: chain I residue 417 ASP Chi-restraints excluded: chain I residue 426 GLU Chi-restraints excluded: chain I residue 452 MET Chi-restraints excluded: chain I residue 456 SER Chi-restraints excluded: chain I residue 478 LEU Chi-restraints excluded: chain I residue 505 ASP Chi-restraints excluded: chain I residue 512 SER Chi-restraints excluded: chain I residue 535 LEU Chi-restraints excluded: chain I residue 545 LEU Chi-restraints excluded: chain I residue 568 ASP Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 572 ASP Chi-restraints excluded: chain I residue 590 ASP Chi-restraints excluded: chain I residue 679 LEU Chi-restraints excluded: chain I residue 681 SER Chi-restraints excluded: chain I residue 687 LYS Chi-restraints excluded: chain I residue 693 GLU Chi-restraints excluded: chain I residue 697 TYR Chi-restraints excluded: chain I residue 707 PHE Chi-restraints excluded: chain I residue 717 ASP Chi-restraints excluded: chain I residue 724 THR Chi-restraints excluded: chain I residue 739 THR Chi-restraints excluded: chain I residue 749 ASP Chi-restraints excluded: chain I residue 750 GLU Chi-restraints excluded: chain I residue 777 SER Chi-restraints excluded: chain I residue 781 THR Chi-restraints excluded: chain I residue 793 THR Chi-restraints excluded: chain I residue 801 ILE Chi-restraints excluded: chain I residue 807 GLU Chi-restraints excluded: chain I residue 866 ASP Chi-restraints excluded: chain J residue 236 THR Chi-restraints excluded: chain J residue 281 PHE Chi-restraints excluded: chain J residue 311 THR Chi-restraints excluded: chain J residue 361 THR Chi-restraints excluded: chain J residue 374 SER Chi-restraints excluded: chain J residue 407 THR Chi-restraints excluded: chain J residue 414 LEU Chi-restraints excluded: chain J residue 417 ASP Chi-restraints excluded: chain J residue 422 ILE Chi-restraints excluded: chain J residue 426 GLU Chi-restraints excluded: chain J residue 450 ASN Chi-restraints excluded: chain J residue 452 MET Chi-restraints excluded: chain J residue 456 SER Chi-restraints excluded: chain J residue 467 LEU Chi-restraints excluded: chain J residue 475 GLN Chi-restraints excluded: chain J residue 496 ILE Chi-restraints excluded: chain J residue 505 ASP Chi-restraints excluded: chain J residue 523 ASN Chi-restraints excluded: chain J residue 530 VAL Chi-restraints excluded: chain J residue 535 LEU Chi-restraints excluded: chain J residue 545 LEU Chi-restraints excluded: chain J residue 547 ILE Chi-restraints excluded: chain J residue 568 ASP Chi-restraints excluded: chain J residue 590 ASP Chi-restraints excluded: chain J residue 596 SER Chi-restraints excluded: chain J residue 600 ILE Chi-restraints excluded: chain J residue 631 THR Chi-restraints excluded: chain J residue 635 VAL Chi-restraints excluded: chain J residue 668 ARG Chi-restraints excluded: chain J residue 679 LEU Chi-restraints excluded: chain J residue 698 LEU Chi-restraints excluded: chain J residue 707 PHE Chi-restraints excluded: chain J residue 717 ASP Chi-restraints excluded: chain J residue 718 SER Chi-restraints excluded: chain J residue 724 THR Chi-restraints excluded: chain J residue 739 THR Chi-restraints excluded: chain J residue 749 ASP Chi-restraints excluded: chain J residue 750 GLU Chi-restraints excluded: chain J residue 777 SER Chi-restraints excluded: chain J residue 807 GLU Chi-restraints excluded: chain J residue 809 THR Chi-restraints excluded: chain J residue 854 THR Chi-restraints excluded: chain J residue 866 ASP Chi-restraints excluded: chain J residue 867 ASP Chi-restraints excluded: chain K residue 229 SER Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 281 PHE Chi-restraints excluded: chain K residue 311 THR Chi-restraints excluded: chain K residue 361 THR Chi-restraints excluded: chain K residue 374 SER Chi-restraints excluded: chain K residue 393 VAL Chi-restraints excluded: chain K residue 407 THR Chi-restraints excluded: chain K residue 414 LEU Chi-restraints excluded: chain K residue 417 ASP Chi-restraints excluded: chain K residue 426 GLU Chi-restraints excluded: chain K residue 452 MET Chi-restraints excluded: chain K residue 467 LEU Chi-restraints excluded: chain K residue 502 SER Chi-restraints excluded: chain K residue 535 LEU Chi-restraints excluded: chain K residue 551 ILE Chi-restraints excluded: chain K residue 568 ASP Chi-restraints excluded: chain K residue 590 ASP Chi-restraints excluded: chain K residue 600 ILE Chi-restraints excluded: chain K residue 631 THR Chi-restraints excluded: chain K residue 686 VAL Chi-restraints excluded: chain K residue 707 PHE Chi-restraints excluded: chain K residue 710 GLU Chi-restraints excluded: chain K residue 717 ASP Chi-restraints excluded: chain K residue 718 SER Chi-restraints excluded: chain K residue 739 THR Chi-restraints excluded: chain K residue 749 ASP Chi-restraints excluded: chain K residue 750 GLU Chi-restraints excluded: chain K residue 777 SER Chi-restraints excluded: chain K residue 781 THR Chi-restraints excluded: chain K residue 807 GLU Chi-restraints excluded: chain K residue 866 ASP Chi-restraints excluded: chain K residue 867 ASP Chi-restraints excluded: chain L residue 236 THR Chi-restraints excluded: chain L residue 264 SER Chi-restraints excluded: chain L residue 265 ASN Chi-restraints excluded: chain L residue 281 PHE Chi-restraints excluded: chain L residue 317 THR Chi-restraints excluded: chain L residue 327 THR Chi-restraints excluded: chain L residue 341 VAL Chi-restraints excluded: chain L residue 361 THR Chi-restraints excluded: chain L residue 374 SER Chi-restraints excluded: chain L residue 377 THR Chi-restraints excluded: chain L residue 398 THR Chi-restraints excluded: chain L residue 407 THR Chi-restraints excluded: chain L residue 409 THR Chi-restraints excluded: chain L residue 414 LEU Chi-restraints excluded: chain L residue 417 ASP Chi-restraints excluded: chain L residue 426 GLU Chi-restraints excluded: chain L residue 452 MET Chi-restraints excluded: chain L residue 467 LEU Chi-restraints excluded: chain L residue 476 ILE Chi-restraints excluded: chain L residue 505 ASP Chi-restraints excluded: chain L residue 545 LEU Chi-restraints excluded: chain L residue 568 ASP Chi-restraints excluded: chain L residue 569 ILE Chi-restraints excluded: chain L residue 590 ASP Chi-restraints excluded: chain L residue 681 SER Chi-restraints excluded: chain L residue 693 GLU Chi-restraints excluded: chain L residue 697 TYR Chi-restraints excluded: chain L residue 707 PHE Chi-restraints excluded: chain L residue 717 ASP Chi-restraints excluded: chain L residue 724 THR Chi-restraints excluded: chain L residue 739 THR Chi-restraints excluded: chain L residue 749 ASP Chi-restraints excluded: chain L residue 750 GLU Chi-restraints excluded: chain L residue 777 SER Chi-restraints excluded: chain L residue 801 ILE Chi-restraints excluded: chain L residue 807 GLU Chi-restraints excluded: chain L residue 809 THR Chi-restraints excluded: chain L residue 822 ASP Chi-restraints excluded: chain L residue 866 ASP Chi-restraints excluded: chain L residue 867 ASP Chi-restraints excluded: chain M residue 236 THR Chi-restraints excluded: chain M residue 265 ASN Chi-restraints excluded: chain M residue 281 PHE Chi-restraints excluded: chain M residue 311 THR Chi-restraints excluded: chain M residue 341 VAL Chi-restraints excluded: chain M residue 361 THR Chi-restraints excluded: chain M residue 398 THR Chi-restraints excluded: chain M residue 407 THR Chi-restraints excluded: chain M residue 414 LEU Chi-restraints excluded: chain M residue 417 ASP Chi-restraints excluded: chain M residue 426 GLU Chi-restraints excluded: chain M residue 452 MET Chi-restraints excluded: chain M residue 478 LEU Chi-restraints excluded: chain M residue 502 SER Chi-restraints excluded: chain M residue 505 ASP Chi-restraints excluded: chain M residue 535 LEU Chi-restraints excluded: chain M residue 568 ASP Chi-restraints excluded: chain M residue 569 ILE Chi-restraints excluded: chain M residue 590 ASP Chi-restraints excluded: chain M residue 623 ASP Chi-restraints excluded: chain M residue 679 LEU Chi-restraints excluded: chain M residue 680 THR Chi-restraints excluded: chain M residue 681 SER Chi-restraints excluded: chain M residue 697 TYR Chi-restraints excluded: chain M residue 707 PHE Chi-restraints excluded: chain M residue 717 ASP Chi-restraints excluded: chain M residue 724 THR Chi-restraints excluded: chain M residue 739 THR Chi-restraints excluded: chain M residue 750 GLU Chi-restraints excluded: chain M residue 777 SER Chi-restraints excluded: chain M residue 807 GLU Chi-restraints excluded: chain M residue 809 THR Chi-restraints excluded: chain M residue 822 ASP Chi-restraints excluded: chain M residue 853 MET Chi-restraints excluded: chain M residue 854 THR Chi-restraints excluded: chain M residue 866 ASP Chi-restraints excluded: chain N residue 281 PHE Chi-restraints excluded: chain N residue 305 GLU Chi-restraints excluded: chain N residue 311 THR Chi-restraints excluded: chain N residue 341 VAL Chi-restraints excluded: chain N residue 361 THR Chi-restraints excluded: chain N residue 374 SER Chi-restraints excluded: chain N residue 398 THR Chi-restraints excluded: chain N residue 407 THR Chi-restraints excluded: chain N residue 414 LEU Chi-restraints excluded: chain N residue 417 ASP Chi-restraints excluded: chain N residue 422 ILE Chi-restraints excluded: chain N residue 467 LEU Chi-restraints excluded: chain N residue 476 ILE Chi-restraints excluded: chain N residue 505 ASP Chi-restraints excluded: chain N residue 525 SER Chi-restraints excluded: chain N residue 535 LEU Chi-restraints excluded: chain N residue 558 THR Chi-restraints excluded: chain N residue 568 ASP Chi-restraints excluded: chain N residue 590 ASP Chi-restraints excluded: chain N residue 637 THR Chi-restraints excluded: chain N residue 646 SER Chi-restraints excluded: chain N residue 679 LEU Chi-restraints excluded: chain N residue 697 TYR Chi-restraints excluded: chain N residue 707 PHE Chi-restraints excluded: chain N residue 717 ASP Chi-restraints excluded: chain N residue 724 THR Chi-restraints excluded: chain N residue 739 THR Chi-restraints excluded: chain N residue 749 ASP Chi-restraints excluded: chain N residue 750 GLU Chi-restraints excluded: chain N residue 777 SER Chi-restraints excluded: chain N residue 781 THR Chi-restraints excluded: chain N residue 801 ILE Chi-restraints excluded: chain N residue 809 THR Chi-restraints excluded: chain N residue 822 ASP Chi-restraints excluded: chain N residue 866 ASP Chi-restraints excluded: chain N residue 867 ASP Chi-restraints excluded: chain A residue 221 THR Chi-restraints excluded: chain A residue 222 ASP Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 281 PHE Chi-restraints excluded: chain A residue 287 THR Chi-restraints excluded: chain A residue 288 GLU Chi-restraints excluded: chain A residue 309 ILE Chi-restraints excluded: chain A residue 311 THR Chi-restraints excluded: chain A residue 359 HIS Chi-restraints excluded: chain A residue 365 THR Chi-restraints excluded: chain A residue 414 LEU Chi-restraints excluded: chain A residue 429 ILE Chi-restraints excluded: chain A residue 456 SER Chi-restraints excluded: chain A residue 463 ASN Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 505 ASP Chi-restraints excluded: chain A residue 547 ILE Chi-restraints excluded: chain A residue 581 ASP Chi-restraints excluded: chain A residue 594 THR Chi-restraints excluded: chain A residue 617 THR Chi-restraints excluded: chain A residue 620 THR Chi-restraints excluded: chain A residue 654 THR Chi-restraints excluded: chain A residue 679 LEU Chi-restraints excluded: chain A residue 684 ILE Chi-restraints excluded: chain A residue 718 SER Chi-restraints excluded: chain A residue 731 THR Chi-restraints excluded: chain A residue 738 ILE Chi-restraints excluded: chain A residue 748 LEU Chi-restraints excluded: chain A residue 753 VAL Chi-restraints excluded: chain A residue 812 TYR Chi-restraints excluded: chain A residue 853 MET Chi-restraints excluded: chain A residue 854 THR Chi-restraints excluded: chain A residue 870 LEU Chi-restraints excluded: chain B residue 219 LEU Chi-restraints excluded: chain B residue 222 ASP Chi-restraints excluded: chain B residue 236 THR Chi-restraints excluded: chain B residue 241 ILE Chi-restraints excluded: chain B residue 248 SER Chi-restraints excluded: chain B residue 281 PHE Chi-restraints excluded: chain B residue 287 THR Chi-restraints excluded: chain B residue 288 GLU Chi-restraints excluded: chain B residue 311 THR Chi-restraints excluded: chain B residue 359 HIS Chi-restraints excluded: chain B residue 456 SER Chi-restraints excluded: chain B residue 462 ILE Chi-restraints excluded: chain B residue 463 ASN Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 512 SER Chi-restraints excluded: chain B residue 547 ILE Chi-restraints excluded: chain B residue 574 SER Chi-restraints excluded: chain B residue 581 ASP Chi-restraints excluded: chain B residue 594 THR Chi-restraints excluded: chain B residue 623 ASP Chi-restraints excluded: chain B residue 654 THR Chi-restraints excluded: chain B residue 679 LEU Chi-restraints excluded: chain B residue 684 ILE Chi-restraints excluded: chain B residue 698 LEU Chi-restraints excluded: chain B residue 705 THR Chi-restraints excluded: chain B residue 714 THR Chi-restraints excluded: chain B residue 718 SER Chi-restraints excluded: chain B residue 725 LEU Chi-restraints excluded: chain B residue 748 LEU Chi-restraints excluded: chain B residue 812 TYR Chi-restraints excluded: chain B residue 837 THR Chi-restraints excluded: chain B residue 853 MET Chi-restraints excluded: chain B residue 854 THR Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 222 ASP Chi-restraints excluded: chain C residue 236 THR Chi-restraints excluded: chain C residue 241 ILE Chi-restraints excluded: chain C residue 243 VAL Chi-restraints excluded: chain C residue 269 ASP Chi-restraints excluded: chain C residue 281 PHE Chi-restraints excluded: chain C residue 287 THR Chi-restraints excluded: chain C residue 304 MET Chi-restraints excluded: chain C residue 307 LEU Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 359 HIS Chi-restraints excluded: chain C residue 382 ASN Chi-restraints excluded: chain C residue 422 ILE Chi-restraints excluded: chain C residue 429 ILE Chi-restraints excluded: chain C residue 456 SER Chi-restraints excluded: chain C residue 463 ASN Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 505 ASP Chi-restraints excluded: chain C residue 581 ASP Chi-restraints excluded: chain C residue 594 THR Chi-restraints excluded: chain C residue 617 THR Chi-restraints excluded: chain C residue 620 THR Chi-restraints excluded: chain C residue 623 ASP Chi-restraints excluded: chain C residue 630 SER Chi-restraints excluded: chain C residue 654 THR Chi-restraints excluded: chain C residue 658 ILE Chi-restraints excluded: chain C residue 662 GLU Chi-restraints excluded: chain C residue 679 LEU Chi-restraints excluded: chain C residue 684 ILE Chi-restraints excluded: chain C residue 714 THR Chi-restraints excluded: chain C residue 718 SER Chi-restraints excluded: chain C residue 741 LEU Chi-restraints excluded: chain C residue 748 LEU Chi-restraints excluded: chain C residue 761 ILE Chi-restraints excluded: chain C residue 812 TYR Chi-restraints excluded: chain C residue 853 MET Chi-restraints excluded: chain C residue 854 THR Chi-restraints excluded: chain D residue 219 LEU Chi-restraints excluded: chain D residue 221 THR Chi-restraints excluded: chain D residue 222 ASP Chi-restraints excluded: chain D residue 243 VAL Chi-restraints excluded: chain D residue 281 PHE Chi-restraints excluded: chain D residue 287 THR Chi-restraints excluded: chain D residue 288 GLU Chi-restraints excluded: chain D residue 311 THR Chi-restraints excluded: chain D residue 352 ASN Chi-restraints excluded: chain D residue 359 HIS Chi-restraints excluded: chain D residue 422 ILE Chi-restraints excluded: chain D residue 456 SER Chi-restraints excluded: chain D residue 462 ILE Chi-restraints excluded: chain D residue 463 ASN Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 505 ASP Chi-restraints excluded: chain D residue 547 ILE Chi-restraints excluded: chain D residue 581 ASP Chi-restraints excluded: chain D residue 594 THR Chi-restraints excluded: chain D residue 617 THR Chi-restraints excluded: chain D residue 623 ASP Chi-restraints excluded: chain D residue 654 THR Chi-restraints excluded: chain D residue 658 ILE Chi-restraints excluded: chain D residue 660 MET Chi-restraints excluded: chain D residue 679 LEU Chi-restraints excluded: chain D residue 684 ILE Chi-restraints excluded: chain D residue 698 LEU Chi-restraints excluded: chain D residue 714 THR Chi-restraints excluded: chain D residue 718 SER Chi-restraints excluded: chain D residue 725 LEU Chi-restraints excluded: chain D residue 739 THR Chi-restraints excluded: chain D residue 748 LEU Chi-restraints excluded: chain D residue 801 ILE Chi-restraints excluded: chain D residue 812 TYR Chi-restraints excluded: chain D residue 853 MET Chi-restraints excluded: chain D residue 854 THR Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 221 THR Chi-restraints excluded: chain E residue 243 VAL Chi-restraints excluded: chain E residue 269 ASP Chi-restraints excluded: chain E residue 281 PHE Chi-restraints excluded: chain E residue 287 THR Chi-restraints excluded: chain E residue 311 THR Chi-restraints excluded: chain E residue 352 ASN Chi-restraints excluded: chain E residue 359 HIS Chi-restraints excluded: chain E residue 414 LEU Chi-restraints excluded: chain E residue 429 ILE Chi-restraints excluded: chain E residue 462 ILE Chi-restraints excluded: chain E residue 463 ASN Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 505 ASP Chi-restraints excluded: chain E residue 547 ILE Chi-restraints excluded: chain E residue 581 ASP Chi-restraints excluded: chain E residue 594 THR Chi-restraints excluded: chain E residue 620 THR Chi-restraints excluded: chain E residue 623 ASP Chi-restraints excluded: chain E residue 638 THR Chi-restraints excluded: chain E residue 654 THR Chi-restraints excluded: chain E residue 679 LEU Chi-restraints excluded: chain E residue 714 THR Chi-restraints excluded: chain E residue 718 SER Chi-restraints excluded: chain E residue 738 ILE Chi-restraints excluded: chain E residue 741 LEU Chi-restraints excluded: chain E residue 748 LEU Chi-restraints excluded: chain E residue 812 TYR Chi-restraints excluded: chain E residue 837 THR Chi-restraints excluded: chain E residue 853 MET Chi-restraints excluded: chain E residue 854 THR Chi-restraints excluded: chain F residue 221 THR Chi-restraints excluded: chain F residue 222 ASP Chi-restraints excluded: chain F residue 228 ASP Chi-restraints excluded: chain F residue 236 THR Chi-restraints excluded: chain F residue 240 LEU Chi-restraints excluded: chain F residue 243 VAL Chi-restraints excluded: chain F residue 248 SER Chi-restraints excluded: chain F residue 281 PHE Chi-restraints excluded: chain F residue 287 THR Chi-restraints excluded: chain F residue 288 GLU Chi-restraints excluded: chain F residue 311 THR Chi-restraints excluded: chain F residue 359 HIS Chi-restraints excluded: chain F residue 371 ASN Chi-restraints excluded: chain F residue 456 SER Chi-restraints excluded: chain F residue 462 ILE Chi-restraints excluded: chain F residue 463 ASN Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 547 ILE Chi-restraints excluded: chain F residue 574 SER Chi-restraints excluded: chain F residue 581 ASP Chi-restraints excluded: chain F residue 594 THR Chi-restraints excluded: chain F residue 599 LYS Chi-restraints excluded: chain F residue 617 THR Chi-restraints excluded: chain F residue 620 THR Chi-restraints excluded: chain F residue 638 THR Chi-restraints excluded: chain F residue 654 THR Chi-restraints excluded: chain F residue 658 ILE Chi-restraints excluded: chain F residue 660 MET Chi-restraints excluded: chain F residue 662 GLU Chi-restraints excluded: chain F residue 679 LEU Chi-restraints excluded: chain F residue 684 ILE Chi-restraints excluded: chain F residue 705 THR Chi-restraints excluded: chain F residue 714 THR Chi-restraints excluded: chain F residue 718 SER Chi-restraints excluded: chain F residue 739 THR Chi-restraints excluded: chain F residue 748 LEU Chi-restraints excluded: chain F residue 812 TYR Chi-restraints excluded: chain F residue 853 MET Chi-restraints excluded: chain F residue 854 THR Chi-restraints excluded: chain G residue 222 ASP Chi-restraints excluded: chain G residue 228 ASP Chi-restraints excluded: chain G residue 236 THR Chi-restraints excluded: chain G residue 248 SER Chi-restraints excluded: chain G residue 281 PHE Chi-restraints excluded: chain G residue 287 THR Chi-restraints excluded: chain G residue 311 THR Chi-restraints excluded: chain G residue 359 HIS Chi-restraints excluded: chain G residue 365 THR Chi-restraints excluded: chain G residue 429 ILE Chi-restraints excluded: chain G residue 456 SER Chi-restraints excluded: chain G residue 463 ASN Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 505 ASP Chi-restraints excluded: chain G residue 547 ILE Chi-restraints excluded: chain G residue 574 SER Chi-restraints excluded: chain G residue 581 ASP Chi-restraints excluded: chain G residue 594 THR Chi-restraints excluded: chain G residue 617 THR Chi-restraints excluded: chain G residue 620 THR Chi-restraints excluded: chain G residue 623 ASP Chi-restraints excluded: chain G residue 638 THR Chi-restraints excluded: chain G residue 654 THR Chi-restraints excluded: chain G residue 658 ILE Chi-restraints excluded: chain G residue 679 LEU Chi-restraints excluded: chain G residue 684 ILE Chi-restraints excluded: chain G residue 714 THR Chi-restraints excluded: chain G residue 718 SER Chi-restraints excluded: chain G residue 725 LEU Chi-restraints excluded: chain G residue 738 ILE Chi-restraints excluded: chain G residue 748 LEU Chi-restraints excluded: chain G residue 812 TYR Chi-restraints excluded: chain G residue 837 THR Chi-restraints excluded: chain G residue 853 MET Chi-restraints excluded: chain G residue 854 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 924 random chunks: chunk 300 optimal weight: 10.0000 chunk 804 optimal weight: 0.5980 chunk 176 optimal weight: 10.0000 chunk 524 optimal weight: 2.9990 chunk 220 optimal weight: 9.9990 chunk 894 optimal weight: 6.9990 chunk 742 optimal weight: 4.9990 chunk 413 optimal weight: 5.9990 chunk 74 optimal weight: 5.9990 chunk 295 optimal weight: 4.9990 chunk 469 optimal weight: 3.9990 overall best weight: 3.5188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 352 ASN H 775 ASN ** I 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 682 ASN ** J 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 702 GLN ** L 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 682 ASN L 775 ASN ** M 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 682 ASN M 702 GLN ** N 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 463 ASN A 363 ASN A 382 ASN C 356 ASN C 382 ASN ** C 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 329 ASN ** D 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 382 ASN ** F 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6894 moved from start: 0.2779 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.065 74060 Z= 0.382 Angle : 0.720 8.862 100534 Z= 0.387 Chirality : 0.051 0.287 11312 Planarity : 0.004 0.072 13132 Dihedral : 9.439 85.691 10326 Min Nonbonded Distance : 2.063 Molprobity Statistics. All-atom Clashscore : 14.51 Ramachandran Plot: Outliers : 0.34 % Allowed : 15.01 % Favored : 84.65 % Rotamer: Outliers : 8.19 % Allowed : 22.59 % Favored : 69.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.70 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.49 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.79 (0.08), residues: 9212 helix: -0.55 (0.17), residues: 924 sheet: -0.97 (0.11), residues: 2212 loop : -2.57 (0.08), residues: 6076 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP D 375 HIS 0.005 0.001 HIS K 359 PHE 0.018 0.002 PHE L 711 TYR 0.018 0.002 TYR E 230 ARG 0.003 0.000 ARG I 668 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18424 Ramachandran restraints generated. 9212 Oldfield, 0 Emsley, 9212 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18424 Ramachandran restraints generated. 9212 Oldfield, 0 Emsley, 9212 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1298 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 672 poor density : 626 time to evaluate : 6.391 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: H 231 GLU cc_start: 0.8400 (OUTLIER) cc_final: 0.8105 (tt0) REVERT: H 545 LEU cc_start: 0.8086 (OUTLIER) cc_final: 0.7671 (mp) REVERT: H 582 ASP cc_start: 0.6787 (OUTLIER) cc_final: 0.6568 (m-30) REVERT: H 653 GLU cc_start: 0.4135 (OUTLIER) cc_final: 0.3030 (pm20) REVERT: H 750 GLU cc_start: 0.4961 (OUTLIER) cc_final: 0.2999 (mp0) REVERT: I 750 GLU cc_start: 0.4568 (OUTLIER) cc_final: 0.2799 (mp0) REVERT: I 781 THR cc_start: 0.8593 (OUTLIER) cc_final: 0.8178 (m) REVERT: J 462 ILE cc_start: 0.7097 (pt) cc_final: 0.6595 (pt) REVERT: J 521 THR cc_start: 0.7606 (t) cc_final: 0.7403 (t) REVERT: J 545 LEU cc_start: 0.8138 (OUTLIER) cc_final: 0.7778 (mp) REVERT: J 572 ASP cc_start: 0.7818 (OUTLIER) cc_final: 0.7403 (t0) REVERT: J 632 TRP cc_start: 0.5529 (m100) cc_final: 0.5320 (m100) REVERT: J 668 ARG cc_start: 0.6572 (OUTLIER) cc_final: 0.5937 (ttt180) REVERT: J 750 GLU cc_start: 0.4752 (OUTLIER) cc_final: 0.2996 (mp0) REVERT: K 750 GLU cc_start: 0.4571 (OUTLIER) cc_final: 0.2591 (mp0) REVERT: K 781 THR cc_start: 0.8421 (OUTLIER) cc_final: 0.8110 (m) REVERT: L 750 GLU cc_start: 0.4596 (OUTLIER) cc_final: 0.2426 (mp0) REVERT: L 822 ASP cc_start: 0.7850 (OUTLIER) cc_final: 0.7436 (m-30) REVERT: M 468 LYS cc_start: 0.6507 (mmtt) cc_final: 0.6241 (mptt) REVERT: M 600 ILE cc_start: 0.8279 (OUTLIER) cc_final: 0.7988 (mt) REVERT: M 750 GLU cc_start: 0.4636 (OUTLIER) cc_final: 0.2691 (mp0) REVERT: N 359 HIS cc_start: 0.6413 (m-70) cc_final: 0.6155 (m-70) REVERT: N 594 THR cc_start: 0.7152 (m) cc_final: 0.6928 (m) REVERT: N 750 GLU cc_start: 0.4671 (OUTLIER) cc_final: 0.2460 (mp0) REVERT: N 801 ILE cc_start: 0.8878 (OUTLIER) cc_final: 0.8324 (tp) REVERT: A 217 GLU cc_start: 0.5331 (mm-30) cc_final: 0.4797 (tt0) REVERT: A 359 HIS cc_start: 0.7024 (OUTLIER) cc_final: 0.6748 (m90) REVERT: B 217 GLU cc_start: 0.5724 (mm-30) cc_final: 0.4997 (tt0) REVERT: C 217 GLU cc_start: 0.5264 (mm-30) cc_final: 0.4974 (tt0) REVERT: C 617 THR cc_start: 0.6226 (OUTLIER) cc_final: 0.5910 (p) REVERT: D 217 GLU cc_start: 0.5215 (mm-30) cc_final: 0.4963 (tt0) REVERT: D 617 THR cc_start: 0.6169 (OUTLIER) cc_final: 0.5865 (p) REVERT: E 217 GLU cc_start: 0.5753 (mm-30) cc_final: 0.5101 (tt0) REVERT: F 375 TRP cc_start: 0.6543 (m100) cc_final: 0.6216 (m100) REVERT: F 617 THR cc_start: 0.6414 (OUTLIER) cc_final: 0.6065 (p) REVERT: G 359 HIS cc_start: 0.7199 (OUTLIER) cc_final: 0.6958 (m90) REVERT: G 581 ASP cc_start: 0.6340 (OUTLIER) cc_final: 0.5905 (t0) outliers start: 672 outliers final: 560 residues processed: 1228 average time/residue: 0.6023 time to fit residues: 1323.8444 Evaluate side-chains 1176 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 585 poor density : 591 time to evaluate : 6.236 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 231 GLU Chi-restraints excluded: chain H residue 236 THR Chi-restraints excluded: chain H residue 264 SER Chi-restraints excluded: chain H residue 265 ASN Chi-restraints excluded: chain H residue 280 SER Chi-restraints excluded: chain H residue 281 PHE Chi-restraints excluded: chain H residue 341 VAL Chi-restraints excluded: chain H residue 361 THR Chi-restraints excluded: chain H residue 377 THR Chi-restraints excluded: chain H residue 389 ILE Chi-restraints excluded: chain H residue 393 VAL Chi-restraints excluded: chain H residue 398 THR Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 409 THR Chi-restraints excluded: chain H residue 410 THR Chi-restraints excluded: chain H residue 414 LEU Chi-restraints excluded: chain H residue 417 ASP Chi-restraints excluded: chain H residue 426 GLU Chi-restraints excluded: chain H residue 453 ASP Chi-restraints excluded: chain H residue 456 SER Chi-restraints excluded: chain H residue 467 LEU Chi-restraints excluded: chain H residue 469 LYS Chi-restraints excluded: chain H residue 502 SER Chi-restraints excluded: chain H residue 505 ASP Chi-restraints excluded: chain H residue 530 VAL Chi-restraints excluded: chain H residue 535 LEU Chi-restraints excluded: chain H residue 545 LEU Chi-restraints excluded: chain H residue 568 ASP Chi-restraints excluded: chain H residue 582 ASP Chi-restraints excluded: chain H residue 637 THR Chi-restraints excluded: chain H residue 646 SER Chi-restraints excluded: chain H residue 653 GLU Chi-restraints excluded: chain H residue 668 ARG Chi-restraints excluded: chain H residue 680 THR Chi-restraints excluded: chain H residue 691 LYS Chi-restraints excluded: chain H residue 697 TYR Chi-restraints excluded: chain H residue 705 THR Chi-restraints excluded: chain H residue 707 PHE Chi-restraints excluded: chain H residue 717 ASP Chi-restraints excluded: chain H residue 724 THR Chi-restraints excluded: chain H residue 725 LEU Chi-restraints excluded: chain H residue 739 THR Chi-restraints excluded: chain H residue 749 ASP Chi-restraints excluded: chain H residue 750 GLU Chi-restraints excluded: chain H residue 777 SER Chi-restraints excluded: chain H residue 807 GLU Chi-restraints excluded: chain H residue 809 THR Chi-restraints excluded: chain H residue 824 GLU Chi-restraints excluded: chain H residue 837 THR Chi-restraints excluded: chain H residue 853 MET Chi-restraints excluded: chain H residue 866 ASP Chi-restraints excluded: chain I residue 236 THR Chi-restraints excluded: chain I residue 265 ASN Chi-restraints excluded: chain I residue 280 SER Chi-restraints excluded: chain I residue 281 PHE Chi-restraints excluded: chain I residue 341 VAL Chi-restraints excluded: chain I residue 361 THR Chi-restraints excluded: chain I residue 389 ILE Chi-restraints excluded: chain I residue 398 THR Chi-restraints excluded: chain I residue 407 THR Chi-restraints excluded: chain I residue 410 THR Chi-restraints excluded: chain I residue 414 LEU Chi-restraints excluded: chain I residue 417 ASP Chi-restraints excluded: chain I residue 426 GLU Chi-restraints excluded: chain I residue 452 MET Chi-restraints excluded: chain I residue 478 LEU Chi-restraints excluded: chain I residue 505 ASP Chi-restraints excluded: chain I residue 512 SER Chi-restraints excluded: chain I residue 535 LEU Chi-restraints excluded: chain I residue 545 LEU Chi-restraints excluded: chain I residue 568 ASP Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 572 ASP Chi-restraints excluded: chain I residue 590 ASP Chi-restraints excluded: chain I residue 679 LEU Chi-restraints excluded: chain I residue 681 SER Chi-restraints excluded: chain I residue 682 ASN Chi-restraints excluded: chain I residue 687 LYS Chi-restraints excluded: chain I residue 697 TYR Chi-restraints excluded: chain I residue 705 THR Chi-restraints excluded: chain I residue 707 PHE Chi-restraints excluded: chain I residue 717 ASP Chi-restraints excluded: chain I residue 724 THR Chi-restraints excluded: chain I residue 739 THR Chi-restraints excluded: chain I residue 749 ASP Chi-restraints excluded: chain I residue 750 GLU Chi-restraints excluded: chain I residue 777 SER Chi-restraints excluded: chain I residue 781 THR Chi-restraints excluded: chain I residue 807 GLU Chi-restraints excluded: chain I residue 809 THR Chi-restraints excluded: chain I residue 866 ASP Chi-restraints excluded: chain I residue 867 ASP Chi-restraints excluded: chain J residue 236 THR Chi-restraints excluded: chain J residue 281 PHE Chi-restraints excluded: chain J residue 361 THR Chi-restraints excluded: chain J residue 374 SER Chi-restraints excluded: chain J residue 389 ILE Chi-restraints excluded: chain J residue 407 THR Chi-restraints excluded: chain J residue 414 LEU Chi-restraints excluded: chain J residue 417 ASP Chi-restraints excluded: chain J residue 426 GLU Chi-restraints excluded: chain J residue 450 ASN Chi-restraints excluded: chain J residue 452 MET Chi-restraints excluded: chain J residue 456 SER Chi-restraints excluded: chain J residue 467 LEU Chi-restraints excluded: chain J residue 478 LEU Chi-restraints excluded: chain J residue 496 ILE Chi-restraints excluded: chain J residue 505 ASP Chi-restraints excluded: chain J residue 523 ASN Chi-restraints excluded: chain J residue 530 VAL Chi-restraints excluded: chain J residue 535 LEU Chi-restraints excluded: chain J residue 545 LEU Chi-restraints excluded: chain J residue 547 ILE Chi-restraints excluded: chain J residue 568 ASP Chi-restraints excluded: chain J residue 569 ILE Chi-restraints excluded: chain J residue 572 ASP Chi-restraints excluded: chain J residue 590 ASP Chi-restraints excluded: chain J residue 596 SER Chi-restraints excluded: chain J residue 600 ILE Chi-restraints excluded: chain J residue 631 THR Chi-restraints excluded: chain J residue 635 VAL Chi-restraints excluded: chain J residue 668 ARG Chi-restraints excluded: chain J residue 679 LEU Chi-restraints excluded: chain J residue 681 SER Chi-restraints excluded: chain J residue 707 PHE Chi-restraints excluded: chain J residue 717 ASP Chi-restraints excluded: chain J residue 718 SER Chi-restraints excluded: chain J residue 724 THR Chi-restraints excluded: chain J residue 725 LEU Chi-restraints excluded: chain J residue 739 THR Chi-restraints excluded: chain J residue 749 ASP Chi-restraints excluded: chain J residue 750 GLU Chi-restraints excluded: chain J residue 777 SER Chi-restraints excluded: chain J residue 807 GLU Chi-restraints excluded: chain J residue 809 THR Chi-restraints excluded: chain J residue 854 THR Chi-restraints excluded: chain J residue 866 ASP Chi-restraints excluded: chain J residue 867 ASP Chi-restraints excluded: chain K residue 229 SER Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 259 SER Chi-restraints excluded: chain K residue 280 SER Chi-restraints excluded: chain K residue 281 PHE Chi-restraints excluded: chain K residue 330 SER Chi-restraints excluded: chain K residue 361 THR Chi-restraints excluded: chain K residue 393 VAL Chi-restraints excluded: chain K residue 407 THR Chi-restraints excluded: chain K residue 409 THR Chi-restraints excluded: chain K residue 414 LEU Chi-restraints excluded: chain K residue 417 ASP Chi-restraints excluded: chain K residue 426 GLU Chi-restraints excluded: chain K residue 452 MET Chi-restraints excluded: chain K residue 467 LEU Chi-restraints excluded: chain K residue 478 LEU Chi-restraints excluded: chain K residue 496 ILE Chi-restraints excluded: chain K residue 502 SER Chi-restraints excluded: chain K residue 505 ASP Chi-restraints excluded: chain K residue 525 SER Chi-restraints excluded: chain K residue 527 GLU Chi-restraints excluded: chain K residue 530 VAL Chi-restraints excluded: chain K residue 535 LEU Chi-restraints excluded: chain K residue 551 ILE Chi-restraints excluded: chain K residue 568 ASP Chi-restraints excluded: chain K residue 590 ASP Chi-restraints excluded: chain K residue 600 ILE Chi-restraints excluded: chain K residue 623 ASP Chi-restraints excluded: chain K residue 631 THR Chi-restraints excluded: chain K residue 686 VAL Chi-restraints excluded: chain K residue 695 THR Chi-restraints excluded: chain K residue 707 PHE Chi-restraints excluded: chain K residue 710 GLU Chi-restraints excluded: chain K residue 717 ASP Chi-restraints excluded: chain K residue 718 SER Chi-restraints excluded: chain K residue 739 THR Chi-restraints excluded: chain K residue 749 ASP Chi-restraints excluded: chain K residue 750 GLU Chi-restraints excluded: chain K residue 777 SER Chi-restraints excluded: chain K residue 781 THR Chi-restraints excluded: chain K residue 793 THR Chi-restraints excluded: chain K residue 807 GLU Chi-restraints excluded: chain K residue 809 THR Chi-restraints excluded: chain K residue 824 GLU Chi-restraints excluded: chain K residue 866 ASP Chi-restraints excluded: chain K residue 867 ASP Chi-restraints excluded: chain L residue 231 GLU Chi-restraints excluded: chain L residue 236 THR Chi-restraints excluded: chain L residue 264 SER Chi-restraints excluded: chain L residue 265 ASN Chi-restraints excluded: chain L residue 281 PHE Chi-restraints excluded: chain L residue 317 THR Chi-restraints excluded: chain L residue 327 THR Chi-restraints excluded: chain L residue 341 VAL Chi-restraints excluded: chain L residue 361 THR Chi-restraints excluded: chain L residue 374 SER Chi-restraints excluded: chain L residue 377 THR Chi-restraints excluded: chain L residue 398 THR Chi-restraints excluded: chain L residue 407 THR Chi-restraints excluded: chain L residue 409 THR Chi-restraints excluded: chain L residue 414 LEU Chi-restraints excluded: chain L residue 417 ASP Chi-restraints excluded: chain L residue 426 GLU Chi-restraints excluded: chain L residue 452 MET Chi-restraints excluded: chain L residue 467 LEU Chi-restraints excluded: chain L residue 476 ILE Chi-restraints excluded: chain L residue 478 LEU Chi-restraints excluded: chain L residue 505 ASP Chi-restraints excluded: chain L residue 545 LEU Chi-restraints excluded: chain L residue 568 ASP Chi-restraints excluded: chain L residue 569 ILE Chi-restraints excluded: chain L residue 590 ASP Chi-restraints excluded: chain L residue 605 LEU Chi-restraints excluded: chain L residue 693 GLU Chi-restraints excluded: chain L residue 697 TYR Chi-restraints excluded: chain L residue 698 LEU Chi-restraints excluded: chain L residue 705 THR Chi-restraints excluded: chain L residue 707 PHE Chi-restraints excluded: chain L residue 717 ASP Chi-restraints excluded: chain L residue 739 THR Chi-restraints excluded: chain L residue 749 ASP Chi-restraints excluded: chain L residue 750 GLU Chi-restraints excluded: chain L residue 777 SER Chi-restraints excluded: chain L residue 801 ILE Chi-restraints excluded: chain L residue 807 GLU Chi-restraints excluded: chain L residue 809 THR Chi-restraints excluded: chain L residue 822 ASP Chi-restraints excluded: chain L residue 866 ASP Chi-restraints excluded: chain L residue 867 ASP Chi-restraints excluded: chain M residue 236 THR Chi-restraints excluded: chain M residue 265 ASN Chi-restraints excluded: chain M residue 281 PHE Chi-restraints excluded: chain M residue 311 THR Chi-restraints excluded: chain M residue 341 VAL Chi-restraints excluded: chain M residue 361 THR Chi-restraints excluded: chain M residue 398 THR Chi-restraints excluded: chain M residue 407 THR Chi-restraints excluded: chain M residue 414 LEU Chi-restraints excluded: chain M residue 417 ASP Chi-restraints excluded: chain M residue 426 GLU Chi-restraints excluded: chain M residue 452 MET Chi-restraints excluded: chain M residue 478 LEU Chi-restraints excluded: chain M residue 502 SER Chi-restraints excluded: chain M residue 505 ASP Chi-restraints excluded: chain M residue 535 LEU Chi-restraints excluded: chain M residue 568 ASP Chi-restraints excluded: chain M residue 569 ILE Chi-restraints excluded: chain M residue 572 ASP Chi-restraints excluded: chain M residue 590 ASP Chi-restraints excluded: chain M residue 600 ILE Chi-restraints excluded: chain M residue 623 ASP Chi-restraints excluded: chain M residue 637 THR Chi-restraints excluded: chain M residue 679 LEU Chi-restraints excluded: chain M residue 680 THR Chi-restraints excluded: chain M residue 681 SER Chi-restraints excluded: chain M residue 697 TYR Chi-restraints excluded: chain M residue 705 THR Chi-restraints excluded: chain M residue 707 PHE Chi-restraints excluded: chain M residue 717 ASP Chi-restraints excluded: chain M residue 724 THR Chi-restraints excluded: chain M residue 739 THR Chi-restraints excluded: chain M residue 750 GLU Chi-restraints excluded: chain M residue 777 SER Chi-restraints excluded: chain M residue 807 GLU Chi-restraints excluded: chain M residue 809 THR Chi-restraints excluded: chain M residue 822 ASP Chi-restraints excluded: chain M residue 853 MET Chi-restraints excluded: chain M residue 854 THR Chi-restraints excluded: chain M residue 866 ASP Chi-restraints excluded: chain N residue 280 SER Chi-restraints excluded: chain N residue 281 PHE Chi-restraints excluded: chain N residue 305 GLU Chi-restraints excluded: chain N residue 311 THR Chi-restraints excluded: chain N residue 341 VAL Chi-restraints excluded: chain N residue 374 SER Chi-restraints excluded: chain N residue 389 ILE Chi-restraints excluded: chain N residue 398 THR Chi-restraints excluded: chain N residue 407 THR Chi-restraints excluded: chain N residue 409 THR Chi-restraints excluded: chain N residue 414 LEU Chi-restraints excluded: chain N residue 417 ASP Chi-restraints excluded: chain N residue 422 ILE Chi-restraints excluded: chain N residue 456 SER Chi-restraints excluded: chain N residue 463 ASN Chi-restraints excluded: chain N residue 467 LEU Chi-restraints excluded: chain N residue 505 ASP Chi-restraints excluded: chain N residue 525 SER Chi-restraints excluded: chain N residue 530 VAL Chi-restraints excluded: chain N residue 535 LEU Chi-restraints excluded: chain N residue 558 THR Chi-restraints excluded: chain N residue 568 ASP Chi-restraints excluded: chain N residue 590 ASP Chi-restraints excluded: chain N residue 646 SER Chi-restraints excluded: chain N residue 679 LEU Chi-restraints excluded: chain N residue 697 TYR Chi-restraints excluded: chain N residue 698 LEU Chi-restraints excluded: chain N residue 705 THR Chi-restraints excluded: chain N residue 707 PHE Chi-restraints excluded: chain N residue 717 ASP Chi-restraints excluded: chain N residue 724 THR Chi-restraints excluded: chain N residue 739 THR Chi-restraints excluded: chain N residue 749 ASP Chi-restraints excluded: chain N residue 750 GLU Chi-restraints excluded: chain N residue 761 ILE Chi-restraints excluded: chain N residue 777 SER Chi-restraints excluded: chain N residue 796 GLU Chi-restraints excluded: chain N residue 801 ILE Chi-restraints excluded: chain N residue 807 GLU Chi-restraints excluded: chain N residue 809 THR Chi-restraints excluded: chain N residue 854 THR Chi-restraints excluded: chain N residue 866 ASP Chi-restraints excluded: chain N residue 867 ASP Chi-restraints excluded: chain A residue 221 THR Chi-restraints excluded: chain A residue 222 ASP Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 243 VAL Chi-restraints excluded: chain A residue 281 PHE Chi-restraints excluded: chain A residue 288 GLU Chi-restraints excluded: chain A residue 309 ILE Chi-restraints excluded: chain A residue 311 THR Chi-restraints excluded: chain A residue 359 HIS Chi-restraints excluded: chain A residue 365 THR Chi-restraints excluded: chain A residue 414 LEU Chi-restraints excluded: chain A residue 429 ILE Chi-restraints excluded: chain A residue 456 SER Chi-restraints excluded: chain A residue 463 ASN Chi-restraints excluded: chain A residue 478 LEU Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 505 ASP Chi-restraints excluded: chain A residue 547 ILE Chi-restraints excluded: chain A residue 574 SER Chi-restraints excluded: chain A residue 581 ASP Chi-restraints excluded: chain A residue 594 THR Chi-restraints excluded: chain A residue 610 ASN Chi-restraints excluded: chain A residue 620 THR Chi-restraints excluded: chain A residue 623 ASP Chi-restraints excluded: chain A residue 654 THR Chi-restraints excluded: chain A residue 679 LEU Chi-restraints excluded: chain A residue 684 ILE Chi-restraints excluded: chain A residue 705 THR Chi-restraints excluded: chain A residue 718 SER Chi-restraints excluded: chain A residue 731 THR Chi-restraints excluded: chain A residue 738 ILE Chi-restraints excluded: chain A residue 748 LEU Chi-restraints excluded: chain A residue 753 VAL Chi-restraints excluded: chain A residue 812 TYR Chi-restraints excluded: chain A residue 853 MET Chi-restraints excluded: chain A residue 854 THR Chi-restraints excluded: chain B residue 219 LEU Chi-restraints excluded: chain B residue 222 ASP Chi-restraints excluded: chain B residue 236 THR Chi-restraints excluded: chain B residue 241 ILE Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 281 PHE Chi-restraints excluded: chain B residue 288 GLU Chi-restraints excluded: chain B residue 311 THR Chi-restraints excluded: chain B residue 317 THR Chi-restraints excluded: chain B residue 359 HIS Chi-restraints excluded: chain B residue 365 THR Chi-restraints excluded: chain B residue 371 ASN Chi-restraints excluded: chain B residue 422 ILE Chi-restraints excluded: chain B residue 429 ILE Chi-restraints excluded: chain B residue 456 SER Chi-restraints excluded: chain B residue 462 ILE Chi-restraints excluded: chain B residue 463 ASN Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 505 ASP Chi-restraints excluded: chain B residue 512 SER Chi-restraints excluded: chain B residue 547 ILE Chi-restraints excluded: chain B residue 574 SER Chi-restraints excluded: chain B residue 581 ASP Chi-restraints excluded: chain B residue 594 THR Chi-restraints excluded: chain B residue 623 ASP Chi-restraints excluded: chain B residue 654 THR Chi-restraints excluded: chain B residue 679 LEU Chi-restraints excluded: chain B residue 684 ILE Chi-restraints excluded: chain B residue 705 THR Chi-restraints excluded: chain B residue 714 THR Chi-restraints excluded: chain B residue 748 LEU Chi-restraints excluded: chain B residue 812 TYR Chi-restraints excluded: chain B residue 837 THR Chi-restraints excluded: chain B residue 853 MET Chi-restraints excluded: chain B residue 854 THR Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 222 ASP Chi-restraints excluded: chain C residue 236 THR Chi-restraints excluded: chain C residue 241 ILE Chi-restraints excluded: chain C residue 243 VAL Chi-restraints excluded: chain C residue 281 PHE Chi-restraints excluded: chain C residue 307 LEU Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 317 THR Chi-restraints excluded: chain C residue 329 ASN Chi-restraints excluded: chain C residue 359 HIS Chi-restraints excluded: chain C residue 371 ASN Chi-restraints excluded: chain C residue 422 ILE Chi-restraints excluded: chain C residue 429 ILE Chi-restraints excluded: chain C residue 456 SER Chi-restraints excluded: chain C residue 462 ILE Chi-restraints excluded: chain C residue 463 ASN Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 505 ASP Chi-restraints excluded: chain C residue 547 ILE Chi-restraints excluded: chain C residue 581 ASP Chi-restraints excluded: chain C residue 594 THR Chi-restraints excluded: chain C residue 610 ASN Chi-restraints excluded: chain C residue 617 THR Chi-restraints excluded: chain C residue 620 THR Chi-restraints excluded: chain C residue 623 ASP Chi-restraints excluded: chain C residue 630 SER Chi-restraints excluded: chain C residue 654 THR Chi-restraints excluded: chain C residue 658 ILE Chi-restraints excluded: chain C residue 662 GLU Chi-restraints excluded: chain C residue 679 LEU Chi-restraints excluded: chain C residue 684 ILE Chi-restraints excluded: chain C residue 714 THR Chi-restraints excluded: chain C residue 718 SER Chi-restraints excluded: chain C residue 731 THR Chi-restraints excluded: chain C residue 741 LEU Chi-restraints excluded: chain C residue 748 LEU Chi-restraints excluded: chain C residue 761 ILE Chi-restraints excluded: chain C residue 812 TYR Chi-restraints excluded: chain C residue 837 THR Chi-restraints excluded: chain C residue 853 MET Chi-restraints excluded: chain C residue 854 THR Chi-restraints excluded: chain D residue 219 LEU Chi-restraints excluded: chain D residue 221 THR Chi-restraints excluded: chain D residue 222 ASP Chi-restraints excluded: chain D residue 243 VAL Chi-restraints excluded: chain D residue 281 PHE Chi-restraints excluded: chain D residue 288 GLU Chi-restraints excluded: chain D residue 307 LEU Chi-restraints excluded: chain D residue 311 THR Chi-restraints excluded: chain D residue 317 THR Chi-restraints excluded: chain D residue 352 ASN Chi-restraints excluded: chain D residue 359 HIS Chi-restraints excluded: chain D residue 422 ILE Chi-restraints excluded: chain D residue 456 SER Chi-restraints excluded: chain D residue 462 ILE Chi-restraints excluded: chain D residue 463 ASN Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 505 ASP Chi-restraints excluded: chain D residue 547 ILE Chi-restraints excluded: chain D residue 581 ASP Chi-restraints excluded: chain D residue 594 THR Chi-restraints excluded: chain D residue 617 THR Chi-restraints excluded: chain D residue 623 ASP Chi-restraints excluded: chain D residue 654 THR Chi-restraints excluded: chain D residue 658 ILE Chi-restraints excluded: chain D residue 660 MET Chi-restraints excluded: chain D residue 662 GLU Chi-restraints excluded: chain D residue 679 LEU Chi-restraints excluded: chain D residue 684 ILE Chi-restraints excluded: chain D residue 698 LEU Chi-restraints excluded: chain D residue 714 THR Chi-restraints excluded: chain D residue 718 SER Chi-restraints excluded: chain D residue 725 LEU Chi-restraints excluded: chain D residue 738 ILE Chi-restraints excluded: chain D residue 739 THR Chi-restraints excluded: chain D residue 748 LEU Chi-restraints excluded: chain D residue 757 THR Chi-restraints excluded: chain D residue 801 ILE Chi-restraints excluded: chain D residue 812 TYR Chi-restraints excluded: chain D residue 837 THR Chi-restraints excluded: chain D residue 853 MET Chi-restraints excluded: chain D residue 854 THR Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 221 THR Chi-restraints excluded: chain E residue 243 VAL Chi-restraints excluded: chain E residue 281 PHE Chi-restraints excluded: chain E residue 307 LEU Chi-restraints excluded: chain E residue 311 THR Chi-restraints excluded: chain E residue 352 ASN Chi-restraints excluded: chain E residue 359 HIS Chi-restraints excluded: chain E residue 371 ASN Chi-restraints excluded: chain E residue 383 LYS Chi-restraints excluded: chain E residue 414 LEU Chi-restraints excluded: chain E residue 422 ILE Chi-restraints excluded: chain E residue 429 ILE Chi-restraints excluded: chain E residue 456 SER Chi-restraints excluded: chain E residue 462 ILE Chi-restraints excluded: chain E residue 463 ASN Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 505 ASP Chi-restraints excluded: chain E residue 512 SER Chi-restraints excluded: chain E residue 547 ILE Chi-restraints excluded: chain E residue 594 THR Chi-restraints excluded: chain E residue 620 THR Chi-restraints excluded: chain E residue 623 ASP Chi-restraints excluded: chain E residue 638 THR Chi-restraints excluded: chain E residue 654 THR Chi-restraints excluded: chain E residue 679 LEU Chi-restraints excluded: chain E residue 705 THR Chi-restraints excluded: chain E residue 714 THR Chi-restraints excluded: chain E residue 718 SER Chi-restraints excluded: chain E residue 738 ILE Chi-restraints excluded: chain E residue 739 THR Chi-restraints excluded: chain E residue 741 LEU Chi-restraints excluded: chain E residue 748 LEU Chi-restraints excluded: chain E residue 812 TYR Chi-restraints excluded: chain E residue 837 THR Chi-restraints excluded: chain E residue 853 MET Chi-restraints excluded: chain E residue 854 THR Chi-restraints excluded: chain F residue 221 THR Chi-restraints excluded: chain F residue 222 ASP Chi-restraints excluded: chain F residue 228 ASP Chi-restraints excluded: chain F residue 236 THR Chi-restraints excluded: chain F residue 240 LEU Chi-restraints excluded: chain F residue 243 VAL Chi-restraints excluded: chain F residue 248 SER Chi-restraints excluded: chain F residue 281 PHE Chi-restraints excluded: chain F residue 311 THR Chi-restraints excluded: chain F residue 317 THR Chi-restraints excluded: chain F residue 359 HIS Chi-restraints excluded: chain F residue 365 THR Chi-restraints excluded: chain F residue 371 ASN Chi-restraints excluded: chain F residue 382 ASN Chi-restraints excluded: chain F residue 422 ILE Chi-restraints excluded: chain F residue 447 LEU Chi-restraints excluded: chain F residue 456 SER Chi-restraints excluded: chain F residue 462 ILE Chi-restraints excluded: chain F residue 463 ASN Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 505 ASP Chi-restraints excluded: chain F residue 547 ILE Chi-restraints excluded: chain F residue 574 SER Chi-restraints excluded: chain F residue 581 ASP Chi-restraints excluded: chain F residue 594 THR Chi-restraints excluded: chain F residue 599 LYS Chi-restraints excluded: chain F residue 617 THR Chi-restraints excluded: chain F residue 620 THR Chi-restraints excluded: chain F residue 623 ASP Chi-restraints excluded: chain F residue 638 THR Chi-restraints excluded: chain F residue 654 THR Chi-restraints excluded: chain F residue 658 ILE Chi-restraints excluded: chain F residue 660 MET Chi-restraints excluded: chain F residue 662 GLU Chi-restraints excluded: chain F residue 679 LEU Chi-restraints excluded: chain F residue 684 ILE Chi-restraints excluded: chain F residue 705 THR Chi-restraints excluded: chain F residue 714 THR Chi-restraints excluded: chain F residue 718 SER Chi-restraints excluded: chain F residue 738 ILE Chi-restraints excluded: chain F residue 739 THR Chi-restraints excluded: chain F residue 748 LEU Chi-restraints excluded: chain F residue 812 TYR Chi-restraints excluded: chain F residue 837 THR Chi-restraints excluded: chain F residue 853 MET Chi-restraints excluded: chain F residue 854 THR Chi-restraints excluded: chain G residue 222 ASP Chi-restraints excluded: chain G residue 228 ASP Chi-restraints excluded: chain G residue 236 THR Chi-restraints excluded: chain G residue 243 VAL Chi-restraints excluded: chain G residue 248 SER Chi-restraints excluded: chain G residue 281 PHE Chi-restraints excluded: chain G residue 311 THR Chi-restraints excluded: chain G residue 359 HIS Chi-restraints excluded: chain G residue 365 THR Chi-restraints excluded: chain G residue 371 ASN Chi-restraints excluded: chain G residue 422 ILE Chi-restraints excluded: chain G residue 429 ILE Chi-restraints excluded: chain G residue 456 SER Chi-restraints excluded: chain G residue 463 ASN Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 505 ASP Chi-restraints excluded: chain G residue 547 ILE Chi-restraints excluded: chain G residue 574 SER Chi-restraints excluded: chain G residue 581 ASP Chi-restraints excluded: chain G residue 594 THR Chi-restraints excluded: chain G residue 617 THR Chi-restraints excluded: chain G residue 620 THR Chi-restraints excluded: chain G residue 638 THR Chi-restraints excluded: chain G residue 654 THR Chi-restraints excluded: chain G residue 658 ILE Chi-restraints excluded: chain G residue 679 LEU Chi-restraints excluded: chain G residue 684 ILE Chi-restraints excluded: chain G residue 705 THR Chi-restraints excluded: chain G residue 714 THR Chi-restraints excluded: chain G residue 718 SER Chi-restraints excluded: chain G residue 725 LEU Chi-restraints excluded: chain G residue 738 ILE Chi-restraints excluded: chain G residue 748 LEU Chi-restraints excluded: chain G residue 761 ILE Chi-restraints excluded: chain G residue 812 TYR Chi-restraints excluded: chain G residue 837 THR Chi-restraints excluded: chain G residue 853 MET Chi-restraints excluded: chain G residue 854 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 924 random chunks: chunk 861 optimal weight: 4.9990 chunk 100 optimal weight: 9.9990 chunk 509 optimal weight: 5.9990 chunk 652 optimal weight: 0.8980 chunk 505 optimal weight: 20.0000 chunk 752 optimal weight: 9.9990 chunk 499 optimal weight: 0.9980 chunk 890 optimal weight: 4.9990 chunk 557 optimal weight: 9.9990 chunk 542 optimal weight: 9.9990 chunk 411 optimal weight: 20.0000 overall best weight: 3.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 352 ASN ** I 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 775 ASN ** J 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 775 ASN ** K 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 780 ASN ** L 233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 475 GLN M 682 ASN M 775 ASN ** N 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 363 ASN ** A 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 363 ASN ** C 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 356 ASN F 382 ASN ** F 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6895 moved from start: 0.2925 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.063 74060 Z= 0.383 Angle : 0.721 13.844 100534 Z= 0.386 Chirality : 0.051 0.277 11312 Planarity : 0.004 0.077 13132 Dihedral : 9.392 85.881 10315 Min Nonbonded Distance : 2.060 Molprobity Statistics. All-atom Clashscore : 14.83 Ramachandran Plot: Outliers : 0.34 % Allowed : 14.63 % Favored : 85.03 % Rotamer: Outliers : 8.07 % Allowed : 23.22 % Favored : 68.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.70 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.49 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.77 (0.08), residues: 9212 helix: -0.59 (0.16), residues: 952 sheet: -0.97 (0.11), residues: 2212 loop : -2.56 (0.08), residues: 6048 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP C 375 HIS 0.006 0.001 HIS H 359 PHE 0.015 0.002 PHE C 707 TYR 0.021 0.002 TYR B 230 ARG 0.004 0.000 ARG C 394 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18424 Ramachandran restraints generated. 9212 Oldfield, 0 Emsley, 9212 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18424 Ramachandran restraints generated. 9212 Oldfield, 0 Emsley, 9212 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1276 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 662 poor density : 614 time to evaluate : 6.301 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: H 231 GLU cc_start: 0.8404 (OUTLIER) cc_final: 0.8113 (tt0) REVERT: H 545 LEU cc_start: 0.8055 (OUTLIER) cc_final: 0.7621 (mp) REVERT: H 653 GLU cc_start: 0.4011 (OUTLIER) cc_final: 0.2823 (pm20) REVERT: H 750 GLU cc_start: 0.5087 (OUTLIER) cc_final: 0.3237 (mp0) REVERT: I 468 LYS cc_start: 0.6025 (mmtt) cc_final: 0.5689 (mptt) REVERT: I 750 GLU cc_start: 0.4565 (OUTLIER) cc_final: 0.2659 (mp0) REVERT: J 462 ILE cc_start: 0.7089 (pt) cc_final: 0.6598 (pt) REVERT: J 545 LEU cc_start: 0.8175 (OUTLIER) cc_final: 0.7823 (mp) REVERT: J 668 ARG cc_start: 0.6606 (OUTLIER) cc_final: 0.6036 (ttt180) REVERT: J 750 GLU cc_start: 0.4753 (OUTLIER) cc_final: 0.3062 (mp0) REVERT: K 750 GLU cc_start: 0.4509 (OUTLIER) cc_final: 0.2623 (mp0) REVERT: K 781 THR cc_start: 0.8368 (OUTLIER) cc_final: 0.8051 (m) REVERT: L 750 GLU cc_start: 0.4580 (OUTLIER) cc_final: 0.2462 (mp0) REVERT: L 822 ASP cc_start: 0.7825 (OUTLIER) cc_final: 0.7396 (m-30) REVERT: M 468 LYS cc_start: 0.6485 (mmtt) cc_final: 0.6230 (mptt) REVERT: M 750 GLU cc_start: 0.4796 (OUTLIER) cc_final: 0.2799 (mp0) REVERT: N 594 THR cc_start: 0.7126 (m) cc_final: 0.6910 (m) REVERT: N 750 GLU cc_start: 0.4721 (OUTLIER) cc_final: 0.1057 (mp0) REVERT: N 801 ILE cc_start: 0.8882 (OUTLIER) cc_final: 0.8341 (tp) REVERT: A 217 GLU cc_start: 0.5344 (mm-30) cc_final: 0.4814 (tt0) REVERT: A 359 HIS cc_start: 0.7069 (OUTLIER) cc_final: 0.6786 (m90) REVERT: A 841 ASN cc_start: 0.8592 (OUTLIER) cc_final: 0.7471 (t0) REVERT: B 217 GLU cc_start: 0.5775 (mm-30) cc_final: 0.5030 (tt0) REVERT: B 375 TRP cc_start: 0.6051 (m100) cc_final: 0.5811 (m100) REVERT: B 470 LEU cc_start: 0.6968 (mp) cc_final: 0.6767 (mt) REVERT: B 697 TYR cc_start: 0.4932 (OUTLIER) cc_final: 0.4667 (m-80) REVERT: B 762 MET cc_start: 0.7907 (mtp) cc_final: 0.7492 (mtp) REVERT: C 217 GLU cc_start: 0.5251 (mm-30) cc_final: 0.4953 (tt0) REVERT: C 552 GLU cc_start: 0.6141 (tm-30) cc_final: 0.5922 (tt0) REVERT: C 617 THR cc_start: 0.6125 (OUTLIER) cc_final: 0.5820 (p) REVERT: D 617 THR cc_start: 0.6171 (OUTLIER) cc_final: 0.5854 (p) REVERT: E 217 GLU cc_start: 0.5683 (mm-30) cc_final: 0.5100 (pt0) REVERT: E 417 ASP cc_start: 0.4336 (OUTLIER) cc_final: 0.3565 (p0) REVERT: F 599 LYS cc_start: 0.4691 (OUTLIER) cc_final: 0.3658 (mptp) REVERT: F 617 THR cc_start: 0.6400 (OUTLIER) cc_final: 0.6061 (p) REVERT: G 359 HIS cc_start: 0.7199 (OUTLIER) cc_final: 0.6977 (m90) REVERT: G 581 ASP cc_start: 0.6362 (OUTLIER) cc_final: 0.5954 (t0) outliers start: 662 outliers final: 578 residues processed: 1212 average time/residue: 0.5923 time to fit residues: 1287.5351 Evaluate side-chains 1191 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 603 poor density : 588 time to evaluate : 6.233 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 231 GLU Chi-restraints excluded: chain H residue 236 THR Chi-restraints excluded: chain H residue 264 SER Chi-restraints excluded: chain H residue 265 ASN Chi-restraints excluded: chain H residue 280 SER Chi-restraints excluded: chain H residue 281 PHE Chi-restraints excluded: chain H residue 327 THR Chi-restraints excluded: chain H residue 341 VAL Chi-restraints excluded: chain H residue 361 THR Chi-restraints excluded: chain H residue 377 THR Chi-restraints excluded: chain H residue 389 ILE Chi-restraints excluded: chain H residue 393 VAL Chi-restraints excluded: chain H residue 398 THR Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 409 THR Chi-restraints excluded: chain H residue 410 THR Chi-restraints excluded: chain H residue 414 LEU Chi-restraints excluded: chain H residue 417 ASP Chi-restraints excluded: chain H residue 426 GLU Chi-restraints excluded: chain H residue 453 ASP Chi-restraints excluded: chain H residue 456 SER Chi-restraints excluded: chain H residue 467 LEU Chi-restraints excluded: chain H residue 469 LYS Chi-restraints excluded: chain H residue 502 SER Chi-restraints excluded: chain H residue 505 ASP Chi-restraints excluded: chain H residue 525 SER Chi-restraints excluded: chain H residue 530 VAL Chi-restraints excluded: chain H residue 545 LEU Chi-restraints excluded: chain H residue 568 ASP Chi-restraints excluded: chain H residue 637 THR Chi-restraints excluded: chain H residue 646 SER Chi-restraints excluded: chain H residue 653 GLU Chi-restraints excluded: chain H residue 668 ARG Chi-restraints excluded: chain H residue 680 THR Chi-restraints excluded: chain H residue 697 TYR Chi-restraints excluded: chain H residue 705 THR Chi-restraints excluded: chain H residue 707 PHE Chi-restraints excluded: chain H residue 717 ASP Chi-restraints excluded: chain H residue 724 THR Chi-restraints excluded: chain H residue 725 LEU Chi-restraints excluded: chain H residue 739 THR Chi-restraints excluded: chain H residue 749 ASP Chi-restraints excluded: chain H residue 750 GLU Chi-restraints excluded: chain H residue 777 SER Chi-restraints excluded: chain H residue 807 GLU Chi-restraints excluded: chain H residue 809 THR Chi-restraints excluded: chain H residue 824 GLU Chi-restraints excluded: chain H residue 837 THR Chi-restraints excluded: chain H residue 853 MET Chi-restraints excluded: chain H residue 866 ASP Chi-restraints excluded: chain I residue 236 THR Chi-restraints excluded: chain I residue 265 ASN Chi-restraints excluded: chain I residue 280 SER Chi-restraints excluded: chain I residue 281 PHE Chi-restraints excluded: chain I residue 341 VAL Chi-restraints excluded: chain I residue 361 THR Chi-restraints excluded: chain I residue 374 SER Chi-restraints excluded: chain I residue 389 ILE Chi-restraints excluded: chain I residue 398 THR Chi-restraints excluded: chain I residue 407 THR Chi-restraints excluded: chain I residue 409 THR Chi-restraints excluded: chain I residue 410 THR Chi-restraints excluded: chain I residue 414 LEU Chi-restraints excluded: chain I residue 417 ASP Chi-restraints excluded: chain I residue 426 GLU Chi-restraints excluded: chain I residue 452 MET Chi-restraints excluded: chain I residue 478 LEU Chi-restraints excluded: chain I residue 496 ILE Chi-restraints excluded: chain I residue 505 ASP Chi-restraints excluded: chain I residue 512 SER Chi-restraints excluded: chain I residue 525 SER Chi-restraints excluded: chain I residue 535 LEU Chi-restraints excluded: chain I residue 545 LEU Chi-restraints excluded: chain I residue 547 ILE Chi-restraints excluded: chain I residue 568 ASP Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 590 ASP Chi-restraints excluded: chain I residue 679 LEU Chi-restraints excluded: chain I residue 687 LYS Chi-restraints excluded: chain I residue 697 TYR Chi-restraints excluded: chain I residue 707 PHE Chi-restraints excluded: chain I residue 717 ASP Chi-restraints excluded: chain I residue 724 THR Chi-restraints excluded: chain I residue 739 THR Chi-restraints excluded: chain I residue 749 ASP Chi-restraints excluded: chain I residue 750 GLU Chi-restraints excluded: chain I residue 777 SER Chi-restraints excluded: chain I residue 781 THR Chi-restraints excluded: chain I residue 801 ILE Chi-restraints excluded: chain I residue 807 GLU Chi-restraints excluded: chain I residue 809 THR Chi-restraints excluded: chain I residue 850 GLU Chi-restraints excluded: chain I residue 866 ASP Chi-restraints excluded: chain I residue 867 ASP Chi-restraints excluded: chain J residue 236 THR Chi-restraints excluded: chain J residue 281 PHE Chi-restraints excluded: chain J residue 361 THR Chi-restraints excluded: chain J residue 374 SER Chi-restraints excluded: chain J residue 389 ILE Chi-restraints excluded: chain J residue 407 THR Chi-restraints excluded: chain J residue 409 THR Chi-restraints excluded: chain J residue 414 LEU Chi-restraints excluded: chain J residue 417 ASP Chi-restraints excluded: chain J residue 426 GLU Chi-restraints excluded: chain J residue 450 ASN Chi-restraints excluded: chain J residue 452 MET Chi-restraints excluded: chain J residue 456 SER Chi-restraints excluded: chain J residue 467 LEU Chi-restraints excluded: chain J residue 478 LEU Chi-restraints excluded: chain J residue 496 ILE Chi-restraints excluded: chain J residue 505 ASP Chi-restraints excluded: chain J residue 523 ASN Chi-restraints excluded: chain J residue 530 VAL Chi-restraints excluded: chain J residue 535 LEU Chi-restraints excluded: chain J residue 545 LEU Chi-restraints excluded: chain J residue 547 ILE Chi-restraints excluded: chain J residue 590 ASP Chi-restraints excluded: chain J residue 600 ILE Chi-restraints excluded: chain J residue 631 THR Chi-restraints excluded: chain J residue 635 VAL Chi-restraints excluded: chain J residue 668 ARG Chi-restraints excluded: chain J residue 680 THR Chi-restraints excluded: chain J residue 681 SER Chi-restraints excluded: chain J residue 698 LEU Chi-restraints excluded: chain J residue 705 THR Chi-restraints excluded: chain J residue 707 PHE Chi-restraints excluded: chain J residue 718 SER Chi-restraints excluded: chain J residue 724 THR Chi-restraints excluded: chain J residue 725 LEU Chi-restraints excluded: chain J residue 739 THR Chi-restraints excluded: chain J residue 749 ASP Chi-restraints excluded: chain J residue 750 GLU Chi-restraints excluded: chain J residue 777 SER Chi-restraints excluded: chain J residue 807 GLU Chi-restraints excluded: chain J residue 809 THR Chi-restraints excluded: chain J residue 854 THR Chi-restraints excluded: chain J residue 866 ASP Chi-restraints excluded: chain J residue 867 ASP Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 259 SER Chi-restraints excluded: chain K residue 280 SER Chi-restraints excluded: chain K residue 281 PHE Chi-restraints excluded: chain K residue 330 SER Chi-restraints excluded: chain K residue 361 THR Chi-restraints excluded: chain K residue 389 ILE Chi-restraints excluded: chain K residue 393 VAL Chi-restraints excluded: chain K residue 407 THR Chi-restraints excluded: chain K residue 409 THR Chi-restraints excluded: chain K residue 414 LEU Chi-restraints excluded: chain K residue 417 ASP Chi-restraints excluded: chain K residue 426 GLU Chi-restraints excluded: chain K residue 452 MET Chi-restraints excluded: chain K residue 467 LEU Chi-restraints excluded: chain K residue 478 LEU Chi-restraints excluded: chain K residue 496 ILE Chi-restraints excluded: chain K residue 502 SER Chi-restraints excluded: chain K residue 505 ASP Chi-restraints excluded: chain K residue 525 SER Chi-restraints excluded: chain K residue 527 GLU Chi-restraints excluded: chain K residue 530 VAL Chi-restraints excluded: chain K residue 535 LEU Chi-restraints excluded: chain K residue 547 ILE Chi-restraints excluded: chain K residue 551 ILE Chi-restraints excluded: chain K residue 590 ASP Chi-restraints excluded: chain K residue 600 ILE Chi-restraints excluded: chain K residue 623 ASP Chi-restraints excluded: chain K residue 686 VAL Chi-restraints excluded: chain K residue 705 THR Chi-restraints excluded: chain K residue 707 PHE Chi-restraints excluded: chain K residue 710 GLU Chi-restraints excluded: chain K residue 718 SER Chi-restraints excluded: chain K residue 739 THR Chi-restraints excluded: chain K residue 749 ASP Chi-restraints excluded: chain K residue 750 GLU Chi-restraints excluded: chain K residue 777 SER Chi-restraints excluded: chain K residue 781 THR Chi-restraints excluded: chain K residue 807 GLU Chi-restraints excluded: chain K residue 809 THR Chi-restraints excluded: chain K residue 824 GLU Chi-restraints excluded: chain K residue 866 ASP Chi-restraints excluded: chain K residue 867 ASP Chi-restraints excluded: chain L residue 231 GLU Chi-restraints excluded: chain L residue 236 THR Chi-restraints excluded: chain L residue 264 SER Chi-restraints excluded: chain L residue 265 ASN Chi-restraints excluded: chain L residue 280 SER Chi-restraints excluded: chain L residue 281 PHE Chi-restraints excluded: chain L residue 317 THR Chi-restraints excluded: chain L residue 327 THR Chi-restraints excluded: chain L residue 341 VAL Chi-restraints excluded: chain L residue 361 THR Chi-restraints excluded: chain L residue 374 SER Chi-restraints excluded: chain L residue 377 THR Chi-restraints excluded: chain L residue 398 THR Chi-restraints excluded: chain L residue 407 THR Chi-restraints excluded: chain L residue 409 THR Chi-restraints excluded: chain L residue 414 LEU Chi-restraints excluded: chain L residue 417 ASP Chi-restraints excluded: chain L residue 426 GLU Chi-restraints excluded: chain L residue 452 MET Chi-restraints excluded: chain L residue 467 LEU Chi-restraints excluded: chain L residue 476 ILE Chi-restraints excluded: chain L residue 478 LEU Chi-restraints excluded: chain L residue 505 ASP Chi-restraints excluded: chain L residue 545 LEU Chi-restraints excluded: chain L residue 568 ASP Chi-restraints excluded: chain L residue 569 ILE Chi-restraints excluded: chain L residue 590 ASP Chi-restraints excluded: chain L residue 605 LEU Chi-restraints excluded: chain L residue 681 SER Chi-restraints excluded: chain L residue 693 GLU Chi-restraints excluded: chain L residue 697 TYR Chi-restraints excluded: chain L residue 698 LEU Chi-restraints excluded: chain L residue 705 THR Chi-restraints excluded: chain L residue 707 PHE Chi-restraints excluded: chain L residue 717 ASP Chi-restraints excluded: chain L residue 718 SER Chi-restraints excluded: chain L residue 724 THR Chi-restraints excluded: chain L residue 739 THR Chi-restraints excluded: chain L residue 749 ASP Chi-restraints excluded: chain L residue 750 GLU Chi-restraints excluded: chain L residue 777 SER Chi-restraints excluded: chain L residue 807 GLU Chi-restraints excluded: chain L residue 809 THR Chi-restraints excluded: chain L residue 822 ASP Chi-restraints excluded: chain L residue 866 ASP Chi-restraints excluded: chain L residue 867 ASP Chi-restraints excluded: chain M residue 236 THR Chi-restraints excluded: chain M residue 265 ASN Chi-restraints excluded: chain M residue 280 SER Chi-restraints excluded: chain M residue 281 PHE Chi-restraints excluded: chain M residue 311 THR Chi-restraints excluded: chain M residue 341 VAL Chi-restraints excluded: chain M residue 361 THR Chi-restraints excluded: chain M residue 398 THR Chi-restraints excluded: chain M residue 407 THR Chi-restraints excluded: chain M residue 409 THR Chi-restraints excluded: chain M residue 414 LEU Chi-restraints excluded: chain M residue 417 ASP Chi-restraints excluded: chain M residue 426 GLU Chi-restraints excluded: chain M residue 452 MET Chi-restraints excluded: chain M residue 459 LEU Chi-restraints excluded: chain M residue 478 LEU Chi-restraints excluded: chain M residue 502 SER Chi-restraints excluded: chain M residue 505 ASP Chi-restraints excluded: chain M residue 525 SER Chi-restraints excluded: chain M residue 530 VAL Chi-restraints excluded: chain M residue 535 LEU Chi-restraints excluded: chain M residue 568 ASP Chi-restraints excluded: chain M residue 573 GLU Chi-restraints excluded: chain M residue 590 ASP Chi-restraints excluded: chain M residue 623 ASP Chi-restraints excluded: chain M residue 637 THR Chi-restraints excluded: chain M residue 679 LEU Chi-restraints excluded: chain M residue 680 THR Chi-restraints excluded: chain M residue 697 TYR Chi-restraints excluded: chain M residue 705 THR Chi-restraints excluded: chain M residue 707 PHE Chi-restraints excluded: chain M residue 717 ASP Chi-restraints excluded: chain M residue 724 THR Chi-restraints excluded: chain M residue 739 THR Chi-restraints excluded: chain M residue 750 GLU Chi-restraints excluded: chain M residue 762 MET Chi-restraints excluded: chain M residue 777 SER Chi-restraints excluded: chain M residue 807 GLU Chi-restraints excluded: chain M residue 809 THR Chi-restraints excluded: chain M residue 822 ASP Chi-restraints excluded: chain M residue 853 MET Chi-restraints excluded: chain M residue 854 THR Chi-restraints excluded: chain M residue 866 ASP Chi-restraints excluded: chain N residue 280 SER Chi-restraints excluded: chain N residue 281 PHE Chi-restraints excluded: chain N residue 305 GLU Chi-restraints excluded: chain N residue 311 THR Chi-restraints excluded: chain N residue 341 VAL Chi-restraints excluded: chain N residue 361 THR Chi-restraints excluded: chain N residue 374 SER Chi-restraints excluded: chain N residue 398 THR Chi-restraints excluded: chain N residue 407 THR Chi-restraints excluded: chain N residue 409 THR Chi-restraints excluded: chain N residue 414 LEU Chi-restraints excluded: chain N residue 417 ASP Chi-restraints excluded: chain N residue 422 ILE Chi-restraints excluded: chain N residue 456 SER Chi-restraints excluded: chain N residue 467 LEU Chi-restraints excluded: chain N residue 505 ASP Chi-restraints excluded: chain N residue 525 SER Chi-restraints excluded: chain N residue 530 VAL Chi-restraints excluded: chain N residue 535 LEU Chi-restraints excluded: chain N residue 545 LEU Chi-restraints excluded: chain N residue 558 THR Chi-restraints excluded: chain N residue 568 ASP Chi-restraints excluded: chain N residue 590 ASP Chi-restraints excluded: chain N residue 646 SER Chi-restraints excluded: chain N residue 679 LEU Chi-restraints excluded: chain N residue 697 TYR Chi-restraints excluded: chain N residue 698 LEU Chi-restraints excluded: chain N residue 707 PHE Chi-restraints excluded: chain N residue 717 ASP Chi-restraints excluded: chain N residue 724 THR Chi-restraints excluded: chain N residue 739 THR Chi-restraints excluded: chain N residue 749 ASP Chi-restraints excluded: chain N residue 750 GLU Chi-restraints excluded: chain N residue 777 SER Chi-restraints excluded: chain N residue 796 GLU Chi-restraints excluded: chain N residue 801 ILE Chi-restraints excluded: chain N residue 807 GLU Chi-restraints excluded: chain N residue 809 THR Chi-restraints excluded: chain N residue 822 ASP Chi-restraints excluded: chain N residue 854 THR Chi-restraints excluded: chain N residue 866 ASP Chi-restraints excluded: chain N residue 867 ASP Chi-restraints excluded: chain A residue 221 THR Chi-restraints excluded: chain A residue 222 ASP Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 243 VAL Chi-restraints excluded: chain A residue 281 PHE Chi-restraints excluded: chain A residue 288 GLU Chi-restraints excluded: chain A residue 309 ILE Chi-restraints excluded: chain A residue 311 THR Chi-restraints excluded: chain A residue 317 THR Chi-restraints excluded: chain A residue 359 HIS Chi-restraints excluded: chain A residue 365 THR Chi-restraints excluded: chain A residue 414 LEU Chi-restraints excluded: chain A residue 429 ILE Chi-restraints excluded: chain A residue 456 SER Chi-restraints excluded: chain A residue 463 ASN Chi-restraints excluded: chain A residue 478 LEU Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 505 ASP Chi-restraints excluded: chain A residue 547 ILE Chi-restraints excluded: chain A residue 574 SER Chi-restraints excluded: chain A residue 581 ASP Chi-restraints excluded: chain A residue 594 THR Chi-restraints excluded: chain A residue 620 THR Chi-restraints excluded: chain A residue 654 THR Chi-restraints excluded: chain A residue 679 LEU Chi-restraints excluded: chain A residue 684 ILE Chi-restraints excluded: chain A residue 705 THR Chi-restraints excluded: chain A residue 718 SER Chi-restraints excluded: chain A residue 731 THR Chi-restraints excluded: chain A residue 738 ILE Chi-restraints excluded: chain A residue 748 LEU Chi-restraints excluded: chain A residue 753 VAL Chi-restraints excluded: chain A residue 812 TYR Chi-restraints excluded: chain A residue 841 ASN Chi-restraints excluded: chain A residue 853 MET Chi-restraints excluded: chain A residue 854 THR Chi-restraints excluded: chain B residue 219 LEU Chi-restraints excluded: chain B residue 222 ASP Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 236 THR Chi-restraints excluded: chain B residue 241 ILE Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 281 PHE Chi-restraints excluded: chain B residue 288 GLU Chi-restraints excluded: chain B residue 307 LEU Chi-restraints excluded: chain B residue 311 THR Chi-restraints excluded: chain B residue 317 THR Chi-restraints excluded: chain B residue 359 HIS Chi-restraints excluded: chain B residue 365 THR Chi-restraints excluded: chain B residue 371 ASN Chi-restraints excluded: chain B residue 422 ILE Chi-restraints excluded: chain B residue 429 ILE Chi-restraints excluded: chain B residue 456 SER Chi-restraints excluded: chain B residue 462 ILE Chi-restraints excluded: chain B residue 463 ASN Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 505 ASP Chi-restraints excluded: chain B residue 512 SER Chi-restraints excluded: chain B residue 547 ILE Chi-restraints excluded: chain B residue 574 SER Chi-restraints excluded: chain B residue 581 ASP Chi-restraints excluded: chain B residue 594 THR Chi-restraints excluded: chain B residue 623 ASP Chi-restraints excluded: chain B residue 630 SER Chi-restraints excluded: chain B residue 654 THR Chi-restraints excluded: chain B residue 679 LEU Chi-restraints excluded: chain B residue 684 ILE Chi-restraints excluded: chain B residue 697 TYR Chi-restraints excluded: chain B residue 705 THR Chi-restraints excluded: chain B residue 714 THR Chi-restraints excluded: chain B residue 718 SER Chi-restraints excluded: chain B residue 731 THR Chi-restraints excluded: chain B residue 739 THR Chi-restraints excluded: chain B residue 748 LEU Chi-restraints excluded: chain B residue 812 TYR Chi-restraints excluded: chain B residue 837 THR Chi-restraints excluded: chain B residue 853 MET Chi-restraints excluded: chain B residue 854 THR Chi-restraints excluded: chain B residue 870 LEU Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 222 ASP Chi-restraints excluded: chain C residue 236 THR Chi-restraints excluded: chain C residue 241 ILE Chi-restraints excluded: chain C residue 243 VAL Chi-restraints excluded: chain C residue 281 PHE Chi-restraints excluded: chain C residue 307 LEU Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 317 THR Chi-restraints excluded: chain C residue 352 ASN Chi-restraints excluded: chain C residue 359 HIS Chi-restraints excluded: chain C residue 365 THR Chi-restraints excluded: chain C residue 371 ASN Chi-restraints excluded: chain C residue 422 ILE Chi-restraints excluded: chain C residue 429 ILE Chi-restraints excluded: chain C residue 456 SER Chi-restraints excluded: chain C residue 462 ILE Chi-restraints excluded: chain C residue 463 ASN Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 505 ASP Chi-restraints excluded: chain C residue 547 ILE Chi-restraints excluded: chain C residue 574 SER Chi-restraints excluded: chain C residue 581 ASP Chi-restraints excluded: chain C residue 594 THR Chi-restraints excluded: chain C residue 610 ASN Chi-restraints excluded: chain C residue 617 THR Chi-restraints excluded: chain C residue 620 THR Chi-restraints excluded: chain C residue 623 ASP Chi-restraints excluded: chain C residue 630 SER Chi-restraints excluded: chain C residue 654 THR Chi-restraints excluded: chain C residue 658 ILE Chi-restraints excluded: chain C residue 662 GLU Chi-restraints excluded: chain C residue 679 LEU Chi-restraints excluded: chain C residue 684 ILE Chi-restraints excluded: chain C residue 714 THR Chi-restraints excluded: chain C residue 718 SER Chi-restraints excluded: chain C residue 731 THR Chi-restraints excluded: chain C residue 741 LEU Chi-restraints excluded: chain C residue 748 LEU Chi-restraints excluded: chain C residue 757 THR Chi-restraints excluded: chain C residue 761 ILE Chi-restraints excluded: chain C residue 812 TYR Chi-restraints excluded: chain C residue 837 THR Chi-restraints excluded: chain C residue 853 MET Chi-restraints excluded: chain C residue 854 THR Chi-restraints excluded: chain D residue 219 LEU Chi-restraints excluded: chain D residue 221 THR Chi-restraints excluded: chain D residue 222 ASP Chi-restraints excluded: chain D residue 243 VAL Chi-restraints excluded: chain D residue 281 PHE Chi-restraints excluded: chain D residue 288 GLU Chi-restraints excluded: chain D residue 311 THR Chi-restraints excluded: chain D residue 317 THR Chi-restraints excluded: chain D residue 352 ASN Chi-restraints excluded: chain D residue 359 HIS Chi-restraints excluded: chain D residue 365 THR Chi-restraints excluded: chain D residue 367 VAL Chi-restraints excluded: chain D residue 422 ILE Chi-restraints excluded: chain D residue 447 LEU Chi-restraints excluded: chain D residue 456 SER Chi-restraints excluded: chain D residue 462 ILE Chi-restraints excluded: chain D residue 463 ASN Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 505 ASP Chi-restraints excluded: chain D residue 547 ILE Chi-restraints excluded: chain D residue 574 SER Chi-restraints excluded: chain D residue 581 ASP Chi-restraints excluded: chain D residue 594 THR Chi-restraints excluded: chain D residue 617 THR Chi-restraints excluded: chain D residue 623 ASP Chi-restraints excluded: chain D residue 654 THR Chi-restraints excluded: chain D residue 658 ILE Chi-restraints excluded: chain D residue 660 MET Chi-restraints excluded: chain D residue 662 GLU Chi-restraints excluded: chain D residue 679 LEU Chi-restraints excluded: chain D residue 684 ILE Chi-restraints excluded: chain D residue 698 LEU Chi-restraints excluded: chain D residue 714 THR Chi-restraints excluded: chain D residue 718 SER Chi-restraints excluded: chain D residue 731 THR Chi-restraints excluded: chain D residue 738 ILE Chi-restraints excluded: chain D residue 739 THR Chi-restraints excluded: chain D residue 748 LEU Chi-restraints excluded: chain D residue 757 THR Chi-restraints excluded: chain D residue 801 ILE Chi-restraints excluded: chain D residue 812 TYR Chi-restraints excluded: chain D residue 837 THR Chi-restraints excluded: chain D residue 853 MET Chi-restraints excluded: chain D residue 854 THR Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 221 THR Chi-restraints excluded: chain E residue 243 VAL Chi-restraints excluded: chain E residue 281 PHE Chi-restraints excluded: chain E residue 307 LEU Chi-restraints excluded: chain E residue 311 THR Chi-restraints excluded: chain E residue 352 ASN Chi-restraints excluded: chain E residue 359 HIS Chi-restraints excluded: chain E residue 371 ASN Chi-restraints excluded: chain E residue 383 LYS Chi-restraints excluded: chain E residue 414 LEU Chi-restraints excluded: chain E residue 417 ASP Chi-restraints excluded: chain E residue 422 ILE Chi-restraints excluded: chain E residue 429 ILE Chi-restraints excluded: chain E residue 456 SER Chi-restraints excluded: chain E residue 462 ILE Chi-restraints excluded: chain E residue 463 ASN Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 505 ASP Chi-restraints excluded: chain E residue 512 SER Chi-restraints excluded: chain E residue 547 ILE Chi-restraints excluded: chain E residue 574 SER Chi-restraints excluded: chain E residue 594 THR Chi-restraints excluded: chain E residue 620 THR Chi-restraints excluded: chain E residue 623 ASP Chi-restraints excluded: chain E residue 638 THR Chi-restraints excluded: chain E residue 654 THR Chi-restraints excluded: chain E residue 679 LEU Chi-restraints excluded: chain E residue 705 THR Chi-restraints excluded: chain E residue 714 THR Chi-restraints excluded: chain E residue 718 SER Chi-restraints excluded: chain E residue 738 ILE Chi-restraints excluded: chain E residue 739 THR Chi-restraints excluded: chain E residue 741 LEU Chi-restraints excluded: chain E residue 748 LEU Chi-restraints excluded: chain E residue 812 TYR Chi-restraints excluded: chain E residue 837 THR Chi-restraints excluded: chain E residue 853 MET Chi-restraints excluded: chain E residue 854 THR Chi-restraints excluded: chain F residue 221 THR Chi-restraints excluded: chain F residue 222 ASP Chi-restraints excluded: chain F residue 228 ASP Chi-restraints excluded: chain F residue 236 THR Chi-restraints excluded: chain F residue 240 LEU Chi-restraints excluded: chain F residue 243 VAL Chi-restraints excluded: chain F residue 248 SER Chi-restraints excluded: chain F residue 281 PHE Chi-restraints excluded: chain F residue 311 THR Chi-restraints excluded: chain F residue 317 THR Chi-restraints excluded: chain F residue 359 HIS Chi-restraints excluded: chain F residue 365 THR Chi-restraints excluded: chain F residue 371 ASN Chi-restraints excluded: chain F residue 382 ASN Chi-restraints excluded: chain F residue 422 ILE Chi-restraints excluded: chain F residue 447 LEU Chi-restraints excluded: chain F residue 456 SER Chi-restraints excluded: chain F residue 462 ILE Chi-restraints excluded: chain F residue 463 ASN Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 505 ASP Chi-restraints excluded: chain F residue 547 ILE Chi-restraints excluded: chain F residue 574 SER Chi-restraints excluded: chain F residue 581 ASP Chi-restraints excluded: chain F residue 594 THR Chi-restraints excluded: chain F residue 599 LYS Chi-restraints excluded: chain F residue 617 THR Chi-restraints excluded: chain F residue 620 THR Chi-restraints excluded: chain F residue 623 ASP Chi-restraints excluded: chain F residue 638 THR Chi-restraints excluded: chain F residue 654 THR Chi-restraints excluded: chain F residue 658 ILE Chi-restraints excluded: chain F residue 660 MET Chi-restraints excluded: chain F residue 662 GLU Chi-restraints excluded: chain F residue 679 LEU Chi-restraints excluded: chain F residue 684 ILE Chi-restraints excluded: chain F residue 705 THR Chi-restraints excluded: chain F residue 714 THR Chi-restraints excluded: chain F residue 718 SER Chi-restraints excluded: chain F residue 738 ILE Chi-restraints excluded: chain F residue 739 THR Chi-restraints excluded: chain F residue 748 LEU Chi-restraints excluded: chain F residue 812 TYR Chi-restraints excluded: chain F residue 837 THR Chi-restraints excluded: chain F residue 853 MET Chi-restraints excluded: chain F residue 854 THR Chi-restraints excluded: chain G residue 222 ASP Chi-restraints excluded: chain G residue 228 ASP Chi-restraints excluded: chain G residue 236 THR Chi-restraints excluded: chain G residue 243 VAL Chi-restraints excluded: chain G residue 248 SER Chi-restraints excluded: chain G residue 281 PHE Chi-restraints excluded: chain G residue 311 THR Chi-restraints excluded: chain G residue 317 THR Chi-restraints excluded: chain G residue 359 HIS Chi-restraints excluded: chain G residue 365 THR Chi-restraints excluded: chain G residue 371 ASN Chi-restraints excluded: chain G residue 422 ILE Chi-restraints excluded: chain G residue 429 ILE Chi-restraints excluded: chain G residue 456 SER Chi-restraints excluded: chain G residue 463 ASN Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 505 ASP Chi-restraints excluded: chain G residue 547 ILE Chi-restraints excluded: chain G residue 574 SER Chi-restraints excluded: chain G residue 581 ASP Chi-restraints excluded: chain G residue 594 THR Chi-restraints excluded: chain G residue 617 THR Chi-restraints excluded: chain G residue 620 THR Chi-restraints excluded: chain G residue 623 ASP Chi-restraints excluded: chain G residue 638 THR Chi-restraints excluded: chain G residue 654 THR Chi-restraints excluded: chain G residue 658 ILE Chi-restraints excluded: chain G residue 679 LEU Chi-restraints excluded: chain G residue 684 ILE Chi-restraints excluded: chain G residue 705 THR Chi-restraints excluded: chain G residue 714 THR Chi-restraints excluded: chain G residue 718 SER Chi-restraints excluded: chain G residue 725 LEU Chi-restraints excluded: chain G residue 748 LEU Chi-restraints excluded: chain G residue 812 TYR Chi-restraints excluded: chain G residue 837 THR Chi-restraints excluded: chain G residue 853 MET Chi-restraints excluded: chain G residue 854 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 924 random chunks: chunk 550 optimal weight: 8.9990 chunk 355 optimal weight: 0.1980 chunk 531 optimal weight: 2.9990 chunk 268 optimal weight: 10.0000 chunk 174 optimal weight: 5.9990 chunk 172 optimal weight: 10.0000 chunk 566 optimal weight: 10.0000 chunk 606 optimal weight: 0.0370 chunk 440 optimal weight: 9.9990 chunk 82 optimal weight: 6.9990 chunk 700 optimal weight: 9.9990 overall best weight: 3.2464 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 352 ASN ** H 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 682 ASN ** I 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 363 ASN A 382 ASN A 392 ASN ** A 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 392 ASN ** C 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 382 ASN ** F 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6891 moved from start: 0.3068 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.069 74060 Z= 0.354 Angle : 0.709 11.721 100534 Z= 0.380 Chirality : 0.050 0.280 11312 Planarity : 0.004 0.092 13132 Dihedral : 9.347 86.014 10314 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 14.37 Ramachandran Plot: Outliers : 0.34 % Allowed : 14.90 % Favored : 84.76 % Rotamer: Outliers : 8.08 % Allowed : 23.29 % Favored : 68.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.70 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.47 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.66 (0.08), residues: 9212 helix: -0.50 (0.17), residues: 952 sheet: -0.60 (0.11), residues: 2086 loop : -2.58 (0.08), residues: 6174 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP D 375 HIS 0.004 0.001 HIS H 359 PHE 0.017 0.002 PHE H 349 TYR 0.024 0.002 TYR B 230 ARG 0.003 0.000 ARG I 668 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18424 Ramachandran restraints generated. 9212 Oldfield, 0 Emsley, 9212 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18424 Ramachandran restraints generated. 9212 Oldfield, 0 Emsley, 9212 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1289 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 663 poor density : 626 time to evaluate : 6.313 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: H 231 GLU cc_start: 0.8412 (OUTLIER) cc_final: 0.8124 (tt0) REVERT: H 545 LEU cc_start: 0.8029 (OUTLIER) cc_final: 0.7586 (mp) REVERT: H 582 ASP cc_start: 0.6743 (OUTLIER) cc_final: 0.6474 (m-30) REVERT: H 653 GLU cc_start: 0.3910 (OUTLIER) cc_final: 0.2725 (pm20) REVERT: H 750 GLU cc_start: 0.5147 (OUTLIER) cc_final: 0.3279 (mp0) REVERT: I 750 GLU cc_start: 0.4629 (OUTLIER) cc_final: 0.1751 (mp0) REVERT: I 781 THR cc_start: 0.8532 (OUTLIER) cc_final: 0.8148 (m) REVERT: J 462 ILE cc_start: 0.7057 (pt) cc_final: 0.6544 (pt) REVERT: J 545 LEU cc_start: 0.8177 (OUTLIER) cc_final: 0.7821 (mp) REVERT: J 668 ARG cc_start: 0.6584 (OUTLIER) cc_final: 0.6068 (ttt180) REVERT: J 750 GLU cc_start: 0.4732 (OUTLIER) cc_final: 0.3015 (mp0) REVERT: K 750 GLU cc_start: 0.4555 (OUTLIER) cc_final: 0.2720 (mp0) REVERT: K 781 THR cc_start: 0.8410 (OUTLIER) cc_final: 0.8066 (m) REVERT: L 750 GLU cc_start: 0.4468 (OUTLIER) cc_final: 0.2178 (mp0) REVERT: L 822 ASP cc_start: 0.7803 (OUTLIER) cc_final: 0.7392 (m-30) REVERT: M 468 LYS cc_start: 0.6476 (mmtt) cc_final: 0.6233 (mptt) REVERT: M 600 ILE cc_start: 0.8168 (OUTLIER) cc_final: 0.7947 (mt) REVERT: M 750 GLU cc_start: 0.4739 (OUTLIER) cc_final: 0.2607 (mp0) REVERT: N 594 THR cc_start: 0.7073 (m) cc_final: 0.6855 (m) REVERT: N 750 GLU cc_start: 0.4900 (OUTLIER) cc_final: 0.1397 (mp0) REVERT: N 801 ILE cc_start: 0.8868 (OUTLIER) cc_final: 0.8337 (tp) REVERT: A 217 GLU cc_start: 0.5359 (mm-30) cc_final: 0.4785 (tt0) REVERT: A 359 HIS cc_start: 0.7125 (OUTLIER) cc_final: 0.6860 (m90) REVERT: B 217 GLU cc_start: 0.5653 (mm-30) cc_final: 0.4979 (tt0) REVERT: B 375 TRP cc_start: 0.6062 (m100) cc_final: 0.5845 (m100) REVERT: B 762 MET cc_start: 0.7959 (mtp) cc_final: 0.7502 (mtp) REVERT: C 217 GLU cc_start: 0.5179 (mm-30) cc_final: 0.4933 (tt0) REVERT: C 617 THR cc_start: 0.6080 (OUTLIER) cc_final: 0.5795 (p) REVERT: D 617 THR cc_start: 0.6186 (OUTLIER) cc_final: 0.5908 (p) REVERT: F 375 TRP cc_start: 0.6557 (m100) cc_final: 0.6238 (m100) REVERT: F 599 LYS cc_start: 0.4752 (OUTLIER) cc_final: 0.3730 (mptp) REVERT: F 617 THR cc_start: 0.6340 (OUTLIER) cc_final: 0.6029 (p) REVERT: G 359 HIS cc_start: 0.7137 (OUTLIER) cc_final: 0.6923 (m90) REVERT: G 581 ASP cc_start: 0.6247 (OUTLIER) cc_final: 0.5910 (t0) outliers start: 663 outliers final: 586 residues processed: 1225 average time/residue: 0.5959 time to fit residues: 1311.5178 Evaluate side-chains 1207 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 611 poor density : 596 time to evaluate : 6.258 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 231 GLU Chi-restraints excluded: chain H residue 236 THR Chi-restraints excluded: chain H residue 264 SER Chi-restraints excluded: chain H residue 265 ASN Chi-restraints excluded: chain H residue 280 SER Chi-restraints excluded: chain H residue 281 PHE Chi-restraints excluded: chain H residue 327 THR Chi-restraints excluded: chain H residue 341 VAL Chi-restraints excluded: chain H residue 361 THR Chi-restraints excluded: chain H residue 377 THR Chi-restraints excluded: chain H residue 389 ILE Chi-restraints excluded: chain H residue 393 VAL Chi-restraints excluded: chain H residue 398 THR Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 409 THR Chi-restraints excluded: chain H residue 410 THR Chi-restraints excluded: chain H residue 414 LEU Chi-restraints excluded: chain H residue 417 ASP Chi-restraints excluded: chain H residue 426 GLU Chi-restraints excluded: chain H residue 453 ASP Chi-restraints excluded: chain H residue 456 SER Chi-restraints excluded: chain H residue 467 LEU Chi-restraints excluded: chain H residue 469 LYS Chi-restraints excluded: chain H residue 502 SER Chi-restraints excluded: chain H residue 505 ASP Chi-restraints excluded: chain H residue 508 SER Chi-restraints excluded: chain H residue 525 SER Chi-restraints excluded: chain H residue 530 VAL Chi-restraints excluded: chain H residue 545 LEU Chi-restraints excluded: chain H residue 568 ASP Chi-restraints excluded: chain H residue 582 ASP Chi-restraints excluded: chain H residue 637 THR Chi-restraints excluded: chain H residue 646 SER Chi-restraints excluded: chain H residue 653 GLU Chi-restraints excluded: chain H residue 668 ARG Chi-restraints excluded: chain H residue 680 THR Chi-restraints excluded: chain H residue 682 ASN Chi-restraints excluded: chain H residue 697 TYR Chi-restraints excluded: chain H residue 705 THR Chi-restraints excluded: chain H residue 707 PHE Chi-restraints excluded: chain H residue 717 ASP Chi-restraints excluded: chain H residue 724 THR Chi-restraints excluded: chain H residue 725 LEU Chi-restraints excluded: chain H residue 739 THR Chi-restraints excluded: chain H residue 749 ASP Chi-restraints excluded: chain H residue 750 GLU Chi-restraints excluded: chain H residue 777 SER Chi-restraints excluded: chain H residue 807 GLU Chi-restraints excluded: chain H residue 809 THR Chi-restraints excluded: chain H residue 824 GLU Chi-restraints excluded: chain H residue 837 THR Chi-restraints excluded: chain H residue 853 MET Chi-restraints excluded: chain H residue 866 ASP Chi-restraints excluded: chain I residue 236 THR Chi-restraints excluded: chain I residue 265 ASN Chi-restraints excluded: chain I residue 280 SER Chi-restraints excluded: chain I residue 281 PHE Chi-restraints excluded: chain I residue 341 VAL Chi-restraints excluded: chain I residue 361 THR Chi-restraints excluded: chain I residue 365 THR Chi-restraints excluded: chain I residue 374 SER Chi-restraints excluded: chain I residue 389 ILE Chi-restraints excluded: chain I residue 398 THR Chi-restraints excluded: chain I residue 407 THR Chi-restraints excluded: chain I residue 409 THR Chi-restraints excluded: chain I residue 410 THR Chi-restraints excluded: chain I residue 414 LEU Chi-restraints excluded: chain I residue 417 ASP Chi-restraints excluded: chain I residue 426 GLU Chi-restraints excluded: chain I residue 452 MET Chi-restraints excluded: chain I residue 478 LEU Chi-restraints excluded: chain I residue 496 ILE Chi-restraints excluded: chain I residue 505 ASP Chi-restraints excluded: chain I residue 512 SER Chi-restraints excluded: chain I residue 535 LEU Chi-restraints excluded: chain I residue 545 LEU Chi-restraints excluded: chain I residue 547 ILE Chi-restraints excluded: chain I residue 568 ASP Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 590 ASP Chi-restraints excluded: chain I residue 679 LEU Chi-restraints excluded: chain I residue 687 LYS Chi-restraints excluded: chain I residue 697 TYR Chi-restraints excluded: chain I residue 705 THR Chi-restraints excluded: chain I residue 707 PHE Chi-restraints excluded: chain I residue 717 ASP Chi-restraints excluded: chain I residue 724 THR Chi-restraints excluded: chain I residue 739 THR Chi-restraints excluded: chain I residue 749 ASP Chi-restraints excluded: chain I residue 750 GLU Chi-restraints excluded: chain I residue 777 SER Chi-restraints excluded: chain I residue 781 THR Chi-restraints excluded: chain I residue 801 ILE Chi-restraints excluded: chain I residue 807 GLU Chi-restraints excluded: chain I residue 809 THR Chi-restraints excluded: chain I residue 866 ASP Chi-restraints excluded: chain I residue 867 ASP Chi-restraints excluded: chain J residue 236 THR Chi-restraints excluded: chain J residue 281 PHE Chi-restraints excluded: chain J residue 336 THR Chi-restraints excluded: chain J residue 361 THR Chi-restraints excluded: chain J residue 374 SER Chi-restraints excluded: chain J residue 389 ILE Chi-restraints excluded: chain J residue 407 THR Chi-restraints excluded: chain J residue 409 THR Chi-restraints excluded: chain J residue 414 LEU Chi-restraints excluded: chain J residue 417 ASP Chi-restraints excluded: chain J residue 426 GLU Chi-restraints excluded: chain J residue 450 ASN Chi-restraints excluded: chain J residue 452 MET Chi-restraints excluded: chain J residue 456 SER Chi-restraints excluded: chain J residue 459 LEU Chi-restraints excluded: chain J residue 467 LEU Chi-restraints excluded: chain J residue 478 LEU Chi-restraints excluded: chain J residue 496 ILE Chi-restraints excluded: chain J residue 505 ASP Chi-restraints excluded: chain J residue 523 ASN Chi-restraints excluded: chain J residue 525 SER Chi-restraints excluded: chain J residue 530 VAL Chi-restraints excluded: chain J residue 535 LEU Chi-restraints excluded: chain J residue 545 LEU Chi-restraints excluded: chain J residue 547 ILE Chi-restraints excluded: chain J residue 572 ASP Chi-restraints excluded: chain J residue 590 ASP Chi-restraints excluded: chain J residue 600 ILE Chi-restraints excluded: chain J residue 631 THR Chi-restraints excluded: chain J residue 635 VAL Chi-restraints excluded: chain J residue 668 ARG Chi-restraints excluded: chain J residue 679 LEU Chi-restraints excluded: chain J residue 681 SER Chi-restraints excluded: chain J residue 698 LEU Chi-restraints excluded: chain J residue 705 THR Chi-restraints excluded: chain J residue 707 PHE Chi-restraints excluded: chain J residue 718 SER Chi-restraints excluded: chain J residue 724 THR Chi-restraints excluded: chain J residue 725 LEU Chi-restraints excluded: chain J residue 739 THR Chi-restraints excluded: chain J residue 749 ASP Chi-restraints excluded: chain J residue 750 GLU Chi-restraints excluded: chain J residue 777 SER Chi-restraints excluded: chain J residue 801 ILE Chi-restraints excluded: chain J residue 807 GLU Chi-restraints excluded: chain J residue 809 THR Chi-restraints excluded: chain J residue 854 THR Chi-restraints excluded: chain J residue 866 ASP Chi-restraints excluded: chain J residue 867 ASP Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 259 SER Chi-restraints excluded: chain K residue 280 SER Chi-restraints excluded: chain K residue 281 PHE Chi-restraints excluded: chain K residue 330 SER Chi-restraints excluded: chain K residue 361 THR Chi-restraints excluded: chain K residue 374 SER Chi-restraints excluded: chain K residue 393 VAL Chi-restraints excluded: chain K residue 407 THR Chi-restraints excluded: chain K residue 409 THR Chi-restraints excluded: chain K residue 414 LEU Chi-restraints excluded: chain K residue 417 ASP Chi-restraints excluded: chain K residue 426 GLU Chi-restraints excluded: chain K residue 452 MET Chi-restraints excluded: chain K residue 467 LEU Chi-restraints excluded: chain K residue 478 LEU Chi-restraints excluded: chain K residue 496 ILE Chi-restraints excluded: chain K residue 502 SER Chi-restraints excluded: chain K residue 505 ASP Chi-restraints excluded: chain K residue 527 GLU Chi-restraints excluded: chain K residue 530 VAL Chi-restraints excluded: chain K residue 535 LEU Chi-restraints excluded: chain K residue 547 ILE Chi-restraints excluded: chain K residue 551 ILE Chi-restraints excluded: chain K residue 572 ASP Chi-restraints excluded: chain K residue 590 ASP Chi-restraints excluded: chain K residue 600 ILE Chi-restraints excluded: chain K residue 623 ASP Chi-restraints excluded: chain K residue 681 SER Chi-restraints excluded: chain K residue 686 VAL Chi-restraints excluded: chain K residue 705 THR Chi-restraints excluded: chain K residue 707 PHE Chi-restraints excluded: chain K residue 710 GLU Chi-restraints excluded: chain K residue 718 SER Chi-restraints excluded: chain K residue 739 THR Chi-restraints excluded: chain K residue 749 ASP Chi-restraints excluded: chain K residue 750 GLU Chi-restraints excluded: chain K residue 777 SER Chi-restraints excluded: chain K residue 781 THR Chi-restraints excluded: chain K residue 793 THR Chi-restraints excluded: chain K residue 801 ILE Chi-restraints excluded: chain K residue 807 GLU Chi-restraints excluded: chain K residue 809 THR Chi-restraints excluded: chain K residue 824 GLU Chi-restraints excluded: chain K residue 850 GLU Chi-restraints excluded: chain K residue 866 ASP Chi-restraints excluded: chain K residue 867 ASP Chi-restraints excluded: chain L residue 231 GLU Chi-restraints excluded: chain L residue 236 THR Chi-restraints excluded: chain L residue 264 SER Chi-restraints excluded: chain L residue 265 ASN Chi-restraints excluded: chain L residue 280 SER Chi-restraints excluded: chain L residue 281 PHE Chi-restraints excluded: chain L residue 287 THR Chi-restraints excluded: chain L residue 317 THR Chi-restraints excluded: chain L residue 327 THR Chi-restraints excluded: chain L residue 341 VAL Chi-restraints excluded: chain L residue 350 THR Chi-restraints excluded: chain L residue 361 THR Chi-restraints excluded: chain L residue 374 SER Chi-restraints excluded: chain L residue 377 THR Chi-restraints excluded: chain L residue 398 THR Chi-restraints excluded: chain L residue 407 THR Chi-restraints excluded: chain L residue 409 THR Chi-restraints excluded: chain L residue 414 LEU Chi-restraints excluded: chain L residue 417 ASP Chi-restraints excluded: chain L residue 426 GLU Chi-restraints excluded: chain L residue 452 MET Chi-restraints excluded: chain L residue 467 LEU Chi-restraints excluded: chain L residue 545 LEU Chi-restraints excluded: chain L residue 568 ASP Chi-restraints excluded: chain L residue 569 ILE Chi-restraints excluded: chain L residue 590 ASP Chi-restraints excluded: chain L residue 605 LEU Chi-restraints excluded: chain L residue 681 SER Chi-restraints excluded: chain L residue 693 GLU Chi-restraints excluded: chain L residue 697 TYR Chi-restraints excluded: chain L residue 698 LEU Chi-restraints excluded: chain L residue 705 THR Chi-restraints excluded: chain L residue 707 PHE Chi-restraints excluded: chain L residue 717 ASP Chi-restraints excluded: chain L residue 718 SER Chi-restraints excluded: chain L residue 724 THR Chi-restraints excluded: chain L residue 739 THR Chi-restraints excluded: chain L residue 749 ASP Chi-restraints excluded: chain L residue 750 GLU Chi-restraints excluded: chain L residue 777 SER Chi-restraints excluded: chain L residue 807 GLU Chi-restraints excluded: chain L residue 809 THR Chi-restraints excluded: chain L residue 822 ASP Chi-restraints excluded: chain L residue 866 ASP Chi-restraints excluded: chain L residue 867 ASP Chi-restraints excluded: chain M residue 236 THR Chi-restraints excluded: chain M residue 264 SER Chi-restraints excluded: chain M residue 265 ASN Chi-restraints excluded: chain M residue 280 SER Chi-restraints excluded: chain M residue 281 PHE Chi-restraints excluded: chain M residue 311 THR Chi-restraints excluded: chain M residue 341 VAL Chi-restraints excluded: chain M residue 361 THR Chi-restraints excluded: chain M residue 374 SER Chi-restraints excluded: chain M residue 398 THR Chi-restraints excluded: chain M residue 407 THR Chi-restraints excluded: chain M residue 409 THR Chi-restraints excluded: chain M residue 414 LEU Chi-restraints excluded: chain M residue 417 ASP Chi-restraints excluded: chain M residue 426 GLU Chi-restraints excluded: chain M residue 452 MET Chi-restraints excluded: chain M residue 478 LEU Chi-restraints excluded: chain M residue 502 SER Chi-restraints excluded: chain M residue 505 ASP Chi-restraints excluded: chain M residue 525 SER Chi-restraints excluded: chain M residue 530 VAL Chi-restraints excluded: chain M residue 535 LEU Chi-restraints excluded: chain M residue 568 ASP Chi-restraints excluded: chain M residue 573 GLU Chi-restraints excluded: chain M residue 590 ASP Chi-restraints excluded: chain M residue 600 ILE Chi-restraints excluded: chain M residue 623 ASP Chi-restraints excluded: chain M residue 637 THR Chi-restraints excluded: chain M residue 679 LEU Chi-restraints excluded: chain M residue 680 THR Chi-restraints excluded: chain M residue 697 TYR Chi-restraints excluded: chain M residue 705 THR Chi-restraints excluded: chain M residue 707 PHE Chi-restraints excluded: chain M residue 717 ASP Chi-restraints excluded: chain M residue 724 THR Chi-restraints excluded: chain M residue 739 THR Chi-restraints excluded: chain M residue 750 GLU Chi-restraints excluded: chain M residue 777 SER Chi-restraints excluded: chain M residue 807 GLU Chi-restraints excluded: chain M residue 809 THR Chi-restraints excluded: chain M residue 822 ASP Chi-restraints excluded: chain M residue 853 MET Chi-restraints excluded: chain M residue 854 THR Chi-restraints excluded: chain M residue 866 ASP Chi-restraints excluded: chain N residue 280 SER Chi-restraints excluded: chain N residue 281 PHE Chi-restraints excluded: chain N residue 305 GLU Chi-restraints excluded: chain N residue 311 THR Chi-restraints excluded: chain N residue 341 VAL Chi-restraints excluded: chain N residue 361 THR Chi-restraints excluded: chain N residue 374 SER Chi-restraints excluded: chain N residue 398 THR Chi-restraints excluded: chain N residue 407 THR Chi-restraints excluded: chain N residue 409 THR Chi-restraints excluded: chain N residue 414 LEU Chi-restraints excluded: chain N residue 417 ASP Chi-restraints excluded: chain N residue 422 ILE Chi-restraints excluded: chain N residue 456 SER Chi-restraints excluded: chain N residue 467 LEU Chi-restraints excluded: chain N residue 505 ASP Chi-restraints excluded: chain N residue 525 SER Chi-restraints excluded: chain N residue 535 LEU Chi-restraints excluded: chain N residue 558 THR Chi-restraints excluded: chain N residue 590 ASP Chi-restraints excluded: chain N residue 646 SER Chi-restraints excluded: chain N residue 679 LEU Chi-restraints excluded: chain N residue 681 SER Chi-restraints excluded: chain N residue 697 TYR Chi-restraints excluded: chain N residue 698 LEU Chi-restraints excluded: chain N residue 705 THR Chi-restraints excluded: chain N residue 707 PHE Chi-restraints excluded: chain N residue 717 ASP Chi-restraints excluded: chain N residue 724 THR Chi-restraints excluded: chain N residue 739 THR Chi-restraints excluded: chain N residue 749 ASP Chi-restraints excluded: chain N residue 750 GLU Chi-restraints excluded: chain N residue 761 ILE Chi-restraints excluded: chain N residue 777 SER Chi-restraints excluded: chain N residue 796 GLU Chi-restraints excluded: chain N residue 801 ILE Chi-restraints excluded: chain N residue 807 GLU Chi-restraints excluded: chain N residue 809 THR Chi-restraints excluded: chain N residue 822 ASP Chi-restraints excluded: chain N residue 854 THR Chi-restraints excluded: chain N residue 866 ASP Chi-restraints excluded: chain N residue 867 ASP Chi-restraints excluded: chain A residue 221 THR Chi-restraints excluded: chain A residue 222 ASP Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 243 VAL Chi-restraints excluded: chain A residue 281 PHE Chi-restraints excluded: chain A residue 288 GLU Chi-restraints excluded: chain A residue 309 ILE Chi-restraints excluded: chain A residue 311 THR Chi-restraints excluded: chain A residue 359 HIS Chi-restraints excluded: chain A residue 365 THR Chi-restraints excluded: chain A residue 382 ASN Chi-restraints excluded: chain A residue 414 LEU Chi-restraints excluded: chain A residue 429 ILE Chi-restraints excluded: chain A residue 456 SER Chi-restraints excluded: chain A residue 462 ILE Chi-restraints excluded: chain A residue 463 ASN Chi-restraints excluded: chain A residue 478 LEU Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 505 ASP Chi-restraints excluded: chain A residue 547 ILE Chi-restraints excluded: chain A residue 574 SER Chi-restraints excluded: chain A residue 581 ASP Chi-restraints excluded: chain A residue 594 THR Chi-restraints excluded: chain A residue 610 ASN Chi-restraints excluded: chain A residue 620 THR Chi-restraints excluded: chain A residue 654 THR Chi-restraints excluded: chain A residue 679 LEU Chi-restraints excluded: chain A residue 684 ILE Chi-restraints excluded: chain A residue 705 THR Chi-restraints excluded: chain A residue 718 SER Chi-restraints excluded: chain A residue 731 THR Chi-restraints excluded: chain A residue 738 ILE Chi-restraints excluded: chain A residue 748 LEU Chi-restraints excluded: chain A residue 753 VAL Chi-restraints excluded: chain A residue 812 TYR Chi-restraints excluded: chain A residue 853 MET Chi-restraints excluded: chain A residue 854 THR Chi-restraints excluded: chain A residue 870 LEU Chi-restraints excluded: chain B residue 219 LEU Chi-restraints excluded: chain B residue 222 ASP Chi-restraints excluded: chain B residue 236 THR Chi-restraints excluded: chain B residue 241 ILE Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 281 PHE Chi-restraints excluded: chain B residue 288 GLU Chi-restraints excluded: chain B residue 311 THR Chi-restraints excluded: chain B residue 317 THR Chi-restraints excluded: chain B residue 359 HIS Chi-restraints excluded: chain B residue 365 THR Chi-restraints excluded: chain B residue 371 ASN Chi-restraints excluded: chain B residue 429 ILE Chi-restraints excluded: chain B residue 456 SER Chi-restraints excluded: chain B residue 462 ILE Chi-restraints excluded: chain B residue 463 ASN Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 505 ASP Chi-restraints excluded: chain B residue 512 SER Chi-restraints excluded: chain B residue 547 ILE Chi-restraints excluded: chain B residue 574 SER Chi-restraints excluded: chain B residue 581 ASP Chi-restraints excluded: chain B residue 594 THR Chi-restraints excluded: chain B residue 623 ASP Chi-restraints excluded: chain B residue 630 SER Chi-restraints excluded: chain B residue 654 THR Chi-restraints excluded: chain B residue 679 LEU Chi-restraints excluded: chain B residue 684 ILE Chi-restraints excluded: chain B residue 705 THR Chi-restraints excluded: chain B residue 714 THR Chi-restraints excluded: chain B residue 718 SER Chi-restraints excluded: chain B residue 731 THR Chi-restraints excluded: chain B residue 739 THR Chi-restraints excluded: chain B residue 748 LEU Chi-restraints excluded: chain B residue 812 TYR Chi-restraints excluded: chain B residue 837 THR Chi-restraints excluded: chain B residue 853 MET Chi-restraints excluded: chain B residue 854 THR Chi-restraints excluded: chain B residue 870 LEU Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 222 ASP Chi-restraints excluded: chain C residue 236 THR Chi-restraints excluded: chain C residue 241 ILE Chi-restraints excluded: chain C residue 243 VAL Chi-restraints excluded: chain C residue 269 ASP Chi-restraints excluded: chain C residue 281 PHE Chi-restraints excluded: chain C residue 307 LEU Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 317 THR Chi-restraints excluded: chain C residue 352 ASN Chi-restraints excluded: chain C residue 359 HIS Chi-restraints excluded: chain C residue 365 THR Chi-restraints excluded: chain C residue 422 ILE Chi-restraints excluded: chain C residue 429 ILE Chi-restraints excluded: chain C residue 456 SER Chi-restraints excluded: chain C residue 462 ILE Chi-restraints excluded: chain C residue 463 ASN Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 505 ASP Chi-restraints excluded: chain C residue 547 ILE Chi-restraints excluded: chain C residue 574 SER Chi-restraints excluded: chain C residue 581 ASP Chi-restraints excluded: chain C residue 594 THR Chi-restraints excluded: chain C residue 610 ASN Chi-restraints excluded: chain C residue 617 THR Chi-restraints excluded: chain C residue 620 THR Chi-restraints excluded: chain C residue 623 ASP Chi-restraints excluded: chain C residue 630 SER Chi-restraints excluded: chain C residue 654 THR Chi-restraints excluded: chain C residue 658 ILE Chi-restraints excluded: chain C residue 662 GLU Chi-restraints excluded: chain C residue 679 LEU Chi-restraints excluded: chain C residue 684 ILE Chi-restraints excluded: chain C residue 714 THR Chi-restraints excluded: chain C residue 718 SER Chi-restraints excluded: chain C residue 731 THR Chi-restraints excluded: chain C residue 741 LEU Chi-restraints excluded: chain C residue 748 LEU Chi-restraints excluded: chain C residue 761 ILE Chi-restraints excluded: chain C residue 812 TYR Chi-restraints excluded: chain C residue 837 THR Chi-restraints excluded: chain C residue 853 MET Chi-restraints excluded: chain C residue 854 THR Chi-restraints excluded: chain D residue 219 LEU Chi-restraints excluded: chain D residue 221 THR Chi-restraints excluded: chain D residue 222 ASP Chi-restraints excluded: chain D residue 243 VAL Chi-restraints excluded: chain D residue 281 PHE Chi-restraints excluded: chain D residue 288 GLU Chi-restraints excluded: chain D residue 311 THR Chi-restraints excluded: chain D residue 317 THR Chi-restraints excluded: chain D residue 352 ASN Chi-restraints excluded: chain D residue 359 HIS Chi-restraints excluded: chain D residue 365 THR Chi-restraints excluded: chain D residue 367 VAL Chi-restraints excluded: chain D residue 421 THR Chi-restraints excluded: chain D residue 422 ILE Chi-restraints excluded: chain D residue 456 SER Chi-restraints excluded: chain D residue 462 ILE Chi-restraints excluded: chain D residue 463 ASN Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 505 ASP Chi-restraints excluded: chain D residue 547 ILE Chi-restraints excluded: chain D residue 574 SER Chi-restraints excluded: chain D residue 581 ASP Chi-restraints excluded: chain D residue 594 THR Chi-restraints excluded: chain D residue 617 THR Chi-restraints excluded: chain D residue 654 THR Chi-restraints excluded: chain D residue 658 ILE Chi-restraints excluded: chain D residue 660 MET Chi-restraints excluded: chain D residue 662 GLU Chi-restraints excluded: chain D residue 679 LEU Chi-restraints excluded: chain D residue 684 ILE Chi-restraints excluded: chain D residue 714 THR Chi-restraints excluded: chain D residue 718 SER Chi-restraints excluded: chain D residue 731 THR Chi-restraints excluded: chain D residue 738 ILE Chi-restraints excluded: chain D residue 739 THR Chi-restraints excluded: chain D residue 748 LEU Chi-restraints excluded: chain D residue 757 THR Chi-restraints excluded: chain D residue 801 ILE Chi-restraints excluded: chain D residue 812 TYR Chi-restraints excluded: chain D residue 837 THR Chi-restraints excluded: chain D residue 853 MET Chi-restraints excluded: chain D residue 854 THR Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 221 THR Chi-restraints excluded: chain E residue 248 SER Chi-restraints excluded: chain E residue 281 PHE Chi-restraints excluded: chain E residue 307 LEU Chi-restraints excluded: chain E residue 311 THR Chi-restraints excluded: chain E residue 352 ASN Chi-restraints excluded: chain E residue 359 HIS Chi-restraints excluded: chain E residue 371 ASN Chi-restraints excluded: chain E residue 414 LEU Chi-restraints excluded: chain E residue 429 ILE Chi-restraints excluded: chain E residue 456 SER Chi-restraints excluded: chain E residue 462 ILE Chi-restraints excluded: chain E residue 463 ASN Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 505 ASP Chi-restraints excluded: chain E residue 512 SER Chi-restraints excluded: chain E residue 547 ILE Chi-restraints excluded: chain E residue 574 SER Chi-restraints excluded: chain E residue 594 THR Chi-restraints excluded: chain E residue 620 THR Chi-restraints excluded: chain E residue 638 THR Chi-restraints excluded: chain E residue 654 THR Chi-restraints excluded: chain E residue 679 LEU Chi-restraints excluded: chain E residue 705 THR Chi-restraints excluded: chain E residue 714 THR Chi-restraints excluded: chain E residue 718 SER Chi-restraints excluded: chain E residue 738 ILE Chi-restraints excluded: chain E residue 739 THR Chi-restraints excluded: chain E residue 741 LEU Chi-restraints excluded: chain E residue 748 LEU Chi-restraints excluded: chain E residue 812 TYR Chi-restraints excluded: chain E residue 822 ASP Chi-restraints excluded: chain E residue 837 THR Chi-restraints excluded: chain E residue 853 MET Chi-restraints excluded: chain E residue 854 THR Chi-restraints excluded: chain F residue 221 THR Chi-restraints excluded: chain F residue 222 ASP Chi-restraints excluded: chain F residue 228 ASP Chi-restraints excluded: chain F residue 236 THR Chi-restraints excluded: chain F residue 243 VAL Chi-restraints excluded: chain F residue 248 SER Chi-restraints excluded: chain F residue 281 PHE Chi-restraints excluded: chain F residue 311 THR Chi-restraints excluded: chain F residue 359 HIS Chi-restraints excluded: chain F residue 365 THR Chi-restraints excluded: chain F residue 371 ASN Chi-restraints excluded: chain F residue 382 ASN Chi-restraints excluded: chain F residue 422 ILE Chi-restraints excluded: chain F residue 447 LEU Chi-restraints excluded: chain F residue 456 SER Chi-restraints excluded: chain F residue 462 ILE Chi-restraints excluded: chain F residue 463 ASN Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 505 ASP Chi-restraints excluded: chain F residue 535 LEU Chi-restraints excluded: chain F residue 574 SER Chi-restraints excluded: chain F residue 581 ASP Chi-restraints excluded: chain F residue 594 THR Chi-restraints excluded: chain F residue 599 LYS Chi-restraints excluded: chain F residue 617 THR Chi-restraints excluded: chain F residue 620 THR Chi-restraints excluded: chain F residue 623 ASP Chi-restraints excluded: chain F residue 638 THR Chi-restraints excluded: chain F residue 654 THR Chi-restraints excluded: chain F residue 658 ILE Chi-restraints excluded: chain F residue 660 MET Chi-restraints excluded: chain F residue 662 GLU Chi-restraints excluded: chain F residue 679 LEU Chi-restraints excluded: chain F residue 684 ILE Chi-restraints excluded: chain F residue 705 THR Chi-restraints excluded: chain F residue 714 THR Chi-restraints excluded: chain F residue 718 SER Chi-restraints excluded: chain F residue 738 ILE Chi-restraints excluded: chain F residue 739 THR Chi-restraints excluded: chain F residue 748 LEU Chi-restraints excluded: chain F residue 753 VAL Chi-restraints excluded: chain F residue 757 THR Chi-restraints excluded: chain F residue 812 TYR Chi-restraints excluded: chain F residue 837 THR Chi-restraints excluded: chain F residue 853 MET Chi-restraints excluded: chain F residue 854 THR Chi-restraints excluded: chain G residue 222 ASP Chi-restraints excluded: chain G residue 228 ASP Chi-restraints excluded: chain G residue 236 THR Chi-restraints excluded: chain G residue 243 VAL Chi-restraints excluded: chain G residue 248 SER Chi-restraints excluded: chain G residue 281 PHE Chi-restraints excluded: chain G residue 311 THR Chi-restraints excluded: chain G residue 317 THR Chi-restraints excluded: chain G residue 359 HIS Chi-restraints excluded: chain G residue 365 THR Chi-restraints excluded: chain G residue 371 ASN Chi-restraints excluded: chain G residue 422 ILE Chi-restraints excluded: chain G residue 429 ILE Chi-restraints excluded: chain G residue 456 SER Chi-restraints excluded: chain G residue 463 ASN Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 505 ASP Chi-restraints excluded: chain G residue 513 ILE Chi-restraints excluded: chain G residue 547 ILE Chi-restraints excluded: chain G residue 574 SER Chi-restraints excluded: chain G residue 581 ASP Chi-restraints excluded: chain G residue 594 THR Chi-restraints excluded: chain G residue 617 THR Chi-restraints excluded: chain G residue 620 THR Chi-restraints excluded: chain G residue 623 ASP Chi-restraints excluded: chain G residue 638 THR Chi-restraints excluded: chain G residue 654 THR Chi-restraints excluded: chain G residue 658 ILE Chi-restraints excluded: chain G residue 679 LEU Chi-restraints excluded: chain G residue 684 ILE Chi-restraints excluded: chain G residue 705 THR Chi-restraints excluded: chain G residue 714 THR Chi-restraints excluded: chain G residue 718 SER Chi-restraints excluded: chain G residue 725 LEU Chi-restraints excluded: chain G residue 731 THR Chi-restraints excluded: chain G residue 738 ILE Chi-restraints excluded: chain G residue 748 LEU Chi-restraints excluded: chain G residue 761 ILE Chi-restraints excluded: chain G residue 812 TYR Chi-restraints excluded: chain G residue 837 THR Chi-restraints excluded: chain G residue 853 MET Chi-restraints excluded: chain G residue 854 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 924 random chunks: chunk 810 optimal weight: 4.9990 chunk 853 optimal weight: 0.9990 chunk 778 optimal weight: 7.9990 chunk 829 optimal weight: 6.9990 chunk 852 optimal weight: 0.9990 chunk 499 optimal weight: 2.9990 chunk 361 optimal weight: 5.9990 chunk 651 optimal weight: 0.0870 chunk 254 optimal weight: 0.7980 chunk 749 optimal weight: 0.9980 chunk 784 optimal weight: 0.9980 overall best weight: 0.7760 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 759 GLN ** L 233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 475 GLN ** M 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 363 ASN A 648 ASN ** A 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 475 GLN ** B 648 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 486 ASN ** C 648 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 368 GLN F 363 ASN F 382 ASN ** F 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6791 moved from start: 0.3333 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.078 74060 Z= 0.163 Angle : 0.646 12.597 100534 Z= 0.345 Chirality : 0.047 0.280 11312 Planarity : 0.004 0.086 13132 Dihedral : 8.977 89.715 10312 Min Nonbonded Distance : 2.133 Molprobity Statistics. All-atom Clashscore : 12.63 Ramachandran Plot: Outliers : 0.35 % Allowed : 13.24 % Favored : 86.41 % Rotamer: Outliers : 5.73 % Allowed : 25.62 % Favored : 68.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.70 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.49 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.44 (0.09), residues: 9212 helix: -0.31 (0.17), residues: 952 sheet: -0.55 (0.11), residues: 2114 loop : -2.39 (0.08), residues: 6146 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP N 632 HIS 0.004 0.001 HIS I 359 PHE 0.016 0.001 PHE H 349 TYR 0.016 0.001 TYR F 230 ARG 0.004 0.000 ARG C 394 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18424 Ramachandran restraints generated. 9212 Oldfield, 0 Emsley, 9212 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18424 Ramachandran restraints generated. 9212 Oldfield, 0 Emsley, 9212 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1112 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 470 poor density : 642 time to evaluate : 6.406 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: H 545 LEU cc_start: 0.7974 (OUTLIER) cc_final: 0.7629 (mp) REVERT: H 653 GLU cc_start: 0.3787 (OUTLIER) cc_final: 0.2626 (pm20) REVERT: H 750 GLU cc_start: 0.4666 (OUTLIER) cc_final: 0.2712 (mp0) REVERT: I 679 LEU cc_start: 0.3584 (OUTLIER) cc_final: 0.3294 (mt) REVERT: I 750 GLU cc_start: 0.4304 (OUTLIER) cc_final: 0.1543 (mp0) REVERT: I 781 THR cc_start: 0.8121 (OUTLIER) cc_final: 0.7683 (m) REVERT: J 462 ILE cc_start: 0.7033 (pt) cc_final: 0.6529 (pt) REVERT: J 545 LEU cc_start: 0.8047 (OUTLIER) cc_final: 0.7624 (mp) REVERT: J 668 ARG cc_start: 0.6520 (OUTLIER) cc_final: 0.6029 (ttt180) REVERT: J 750 GLU cc_start: 0.4193 (OUTLIER) cc_final: 0.2706 (mp0) REVERT: K 563 LEU cc_start: 0.6362 (OUTLIER) cc_final: 0.6065 (tt) REVERT: K 750 GLU cc_start: 0.4472 (OUTLIER) cc_final: 0.1977 (mp0) REVERT: K 781 THR cc_start: 0.8047 (OUTLIER) cc_final: 0.7710 (m) REVERT: L 750 GLU cc_start: 0.4335 (OUTLIER) cc_final: 0.2072 (mp0) REVERT: L 822 ASP cc_start: 0.7622 (OUTLIER) cc_final: 0.7359 (m-30) REVERT: L 825 MET cc_start: 0.8278 (mmm) cc_final: 0.8073 (mmt) REVERT: M 313 GLU cc_start: 0.3859 (tp30) cc_final: 0.3415 (tp30) REVERT: M 750 GLU cc_start: 0.4639 (OUTLIER) cc_final: 0.1771 (mp0) REVERT: N 594 THR cc_start: 0.7006 (m) cc_final: 0.6797 (m) REVERT: N 750 GLU cc_start: 0.4682 (OUTLIER) cc_final: 0.1115 (mp0) REVERT: A 217 GLU cc_start: 0.5238 (mm-30) cc_final: 0.4717 (tt0) REVERT: A 359 HIS cc_start: 0.6829 (OUTLIER) cc_final: 0.6534 (m90) REVERT: B 217 GLU cc_start: 0.5573 (mm-30) cc_final: 0.4876 (tt0) REVERT: C 232 ARG cc_start: 0.8213 (ttm110) cc_final: 0.7998 (mtm110) REVERT: E 217 GLU cc_start: 0.5614 (mm-30) cc_final: 0.4962 (pt0) REVERT: F 375 TRP cc_start: 0.6461 (m100) cc_final: 0.6114 (m100) REVERT: F 599 LYS cc_start: 0.4674 (OUTLIER) cc_final: 0.3756 (mptp) REVERT: F 617 THR cc_start: 0.6369 (OUTLIER) cc_final: 0.6129 (p) REVERT: G 362 ASP cc_start: 0.6322 (t70) cc_final: 0.5952 (t70) REVERT: G 581 ASP cc_start: 0.6358 (OUTLIER) cc_final: 0.5974 (t0) REVERT: G 617 THR cc_start: 0.6426 (OUTLIER) cc_final: 0.6132 (p) outliers start: 470 outliers final: 387 residues processed: 1058 average time/residue: 0.6035 time to fit residues: 1142.5499 Evaluate side-chains 1008 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 408 poor density : 600 time to evaluate : 6.186 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 236 THR Chi-restraints excluded: chain H residue 264 SER Chi-restraints excluded: chain H residue 265 ASN Chi-restraints excluded: chain H residue 281 PHE Chi-restraints excluded: chain H residue 327 THR Chi-restraints excluded: chain H residue 341 VAL Chi-restraints excluded: chain H residue 361 THR Chi-restraints excluded: chain H residue 377 THR Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 410 THR Chi-restraints excluded: chain H residue 414 LEU Chi-restraints excluded: chain H residue 417 ASP Chi-restraints excluded: chain H residue 426 GLU Chi-restraints excluded: chain H residue 453 ASP Chi-restraints excluded: chain H residue 456 SER Chi-restraints excluded: chain H residue 505 ASP Chi-restraints excluded: chain H residue 545 LEU Chi-restraints excluded: chain H residue 568 ASP Chi-restraints excluded: chain H residue 637 THR Chi-restraints excluded: chain H residue 653 GLU Chi-restraints excluded: chain H residue 680 THR Chi-restraints excluded: chain H residue 707 PHE Chi-restraints excluded: chain H residue 724 THR Chi-restraints excluded: chain H residue 725 LEU Chi-restraints excluded: chain H residue 739 THR Chi-restraints excluded: chain H residue 749 ASP Chi-restraints excluded: chain H residue 750 GLU Chi-restraints excluded: chain H residue 777 SER Chi-restraints excluded: chain H residue 837 THR Chi-restraints excluded: chain H residue 853 MET Chi-restraints excluded: chain H residue 866 ASP Chi-restraints excluded: chain I residue 236 THR Chi-restraints excluded: chain I residue 281 PHE Chi-restraints excluded: chain I residue 341 VAL Chi-restraints excluded: chain I residue 361 THR Chi-restraints excluded: chain I residue 374 SER Chi-restraints excluded: chain I residue 389 ILE Chi-restraints excluded: chain I residue 407 THR Chi-restraints excluded: chain I residue 410 THR Chi-restraints excluded: chain I residue 414 LEU Chi-restraints excluded: chain I residue 417 ASP Chi-restraints excluded: chain I residue 426 GLU Chi-restraints excluded: chain I residue 452 MET Chi-restraints excluded: chain I residue 505 ASP Chi-restraints excluded: chain I residue 535 LEU Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 590 ASP Chi-restraints excluded: chain I residue 637 THR Chi-restraints excluded: chain I residue 679 LEU Chi-restraints excluded: chain I residue 687 LYS Chi-restraints excluded: chain I residue 697 TYR Chi-restraints excluded: chain I residue 705 THR Chi-restraints excluded: chain I residue 707 PHE Chi-restraints excluded: chain I residue 724 THR Chi-restraints excluded: chain I residue 739 THR Chi-restraints excluded: chain I residue 749 ASP Chi-restraints excluded: chain I residue 750 GLU Chi-restraints excluded: chain I residue 777 SER Chi-restraints excluded: chain I residue 781 THR Chi-restraints excluded: chain I residue 801 ILE Chi-restraints excluded: chain I residue 866 ASP Chi-restraints excluded: chain J residue 236 THR Chi-restraints excluded: chain J residue 281 PHE Chi-restraints excluded: chain J residue 361 THR Chi-restraints excluded: chain J residue 374 SER Chi-restraints excluded: chain J residue 407 THR Chi-restraints excluded: chain J residue 414 LEU Chi-restraints excluded: chain J residue 417 ASP Chi-restraints excluded: chain J residue 426 GLU Chi-restraints excluded: chain J residue 450 ASN Chi-restraints excluded: chain J residue 452 MET Chi-restraints excluded: chain J residue 505 ASP Chi-restraints excluded: chain J residue 523 ASN Chi-restraints excluded: chain J residue 535 LEU Chi-restraints excluded: chain J residue 545 LEU Chi-restraints excluded: chain J residue 572 ASP Chi-restraints excluded: chain J residue 590 ASP Chi-restraints excluded: chain J residue 600 ILE Chi-restraints excluded: chain J residue 631 THR Chi-restraints excluded: chain J residue 635 VAL Chi-restraints excluded: chain J residue 668 ARG Chi-restraints excluded: chain J residue 679 LEU Chi-restraints excluded: chain J residue 707 PHE Chi-restraints excluded: chain J residue 718 SER Chi-restraints excluded: chain J residue 724 THR Chi-restraints excluded: chain J residue 739 THR Chi-restraints excluded: chain J residue 749 ASP Chi-restraints excluded: chain J residue 750 GLU Chi-restraints excluded: chain J residue 777 SER Chi-restraints excluded: chain J residue 801 ILE Chi-restraints excluded: chain J residue 809 THR Chi-restraints excluded: chain J residue 854 THR Chi-restraints excluded: chain J residue 866 ASP Chi-restraints excluded: chain J residue 867 ASP Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 259 SER Chi-restraints excluded: chain K residue 281 PHE Chi-restraints excluded: chain K residue 361 THR Chi-restraints excluded: chain K residue 374 SER Chi-restraints excluded: chain K residue 407 THR Chi-restraints excluded: chain K residue 414 LEU Chi-restraints excluded: chain K residue 417 ASP Chi-restraints excluded: chain K residue 426 GLU Chi-restraints excluded: chain K residue 452 MET Chi-restraints excluded: chain K residue 505 ASP Chi-restraints excluded: chain K residue 535 LEU Chi-restraints excluded: chain K residue 551 ILE Chi-restraints excluded: chain K residue 563 LEU Chi-restraints excluded: chain K residue 568 ASP Chi-restraints excluded: chain K residue 572 ASP Chi-restraints excluded: chain K residue 590 ASP Chi-restraints excluded: chain K residue 623 ASP Chi-restraints excluded: chain K residue 681 SER Chi-restraints excluded: chain K residue 686 VAL Chi-restraints excluded: chain K residue 707 PHE Chi-restraints excluded: chain K residue 710 GLU Chi-restraints excluded: chain K residue 718 SER Chi-restraints excluded: chain K residue 739 THR Chi-restraints excluded: chain K residue 749 ASP Chi-restraints excluded: chain K residue 750 GLU Chi-restraints excluded: chain K residue 777 SER Chi-restraints excluded: chain K residue 781 THR Chi-restraints excluded: chain K residue 793 THR Chi-restraints excluded: chain K residue 801 ILE Chi-restraints excluded: chain K residue 866 ASP Chi-restraints excluded: chain K residue 867 ASP Chi-restraints excluded: chain L residue 231 GLU Chi-restraints excluded: chain L residue 236 THR Chi-restraints excluded: chain L residue 265 ASN Chi-restraints excluded: chain L residue 281 PHE Chi-restraints excluded: chain L residue 287 THR Chi-restraints excluded: chain L residue 327 THR Chi-restraints excluded: chain L residue 341 VAL Chi-restraints excluded: chain L residue 361 THR Chi-restraints excluded: chain L residue 374 SER Chi-restraints excluded: chain L residue 407 THR Chi-restraints excluded: chain L residue 414 LEU Chi-restraints excluded: chain L residue 426 GLU Chi-restraints excluded: chain L residue 452 MET Chi-restraints excluded: chain L residue 505 ASP Chi-restraints excluded: chain L residue 569 ILE Chi-restraints excluded: chain L residue 590 ASP Chi-restraints excluded: chain L residue 605 LEU Chi-restraints excluded: chain L residue 697 TYR Chi-restraints excluded: chain L residue 707 PHE Chi-restraints excluded: chain L residue 739 THR Chi-restraints excluded: chain L residue 749 ASP Chi-restraints excluded: chain L residue 750 GLU Chi-restraints excluded: chain L residue 777 SER Chi-restraints excluded: chain L residue 807 GLU Chi-restraints excluded: chain L residue 822 ASP Chi-restraints excluded: chain L residue 866 ASP Chi-restraints excluded: chain L residue 867 ASP Chi-restraints excluded: chain M residue 236 THR Chi-restraints excluded: chain M residue 264 SER Chi-restraints excluded: chain M residue 265 ASN Chi-restraints excluded: chain M residue 281 PHE Chi-restraints excluded: chain M residue 311 THR Chi-restraints excluded: chain M residue 341 VAL Chi-restraints excluded: chain M residue 361 THR Chi-restraints excluded: chain M residue 374 SER Chi-restraints excluded: chain M residue 407 THR Chi-restraints excluded: chain M residue 409 THR Chi-restraints excluded: chain M residue 414 LEU Chi-restraints excluded: chain M residue 417 ASP Chi-restraints excluded: chain M residue 426 GLU Chi-restraints excluded: chain M residue 452 MET Chi-restraints excluded: chain M residue 505 ASP Chi-restraints excluded: chain M residue 568 ASP Chi-restraints excluded: chain M residue 569 ILE Chi-restraints excluded: chain M residue 573 GLU Chi-restraints excluded: chain M residue 590 ASP Chi-restraints excluded: chain M residue 623 ASP Chi-restraints excluded: chain M residue 637 THR Chi-restraints excluded: chain M residue 680 THR Chi-restraints excluded: chain M residue 697 TYR Chi-restraints excluded: chain M residue 705 THR Chi-restraints excluded: chain M residue 707 PHE Chi-restraints excluded: chain M residue 717 ASP Chi-restraints excluded: chain M residue 724 THR Chi-restraints excluded: chain M residue 739 THR Chi-restraints excluded: chain M residue 750 GLU Chi-restraints excluded: chain M residue 762 MET Chi-restraints excluded: chain M residue 777 SER Chi-restraints excluded: chain M residue 807 GLU Chi-restraints excluded: chain M residue 822 ASP Chi-restraints excluded: chain M residue 854 THR Chi-restraints excluded: chain M residue 866 ASP Chi-restraints excluded: chain N residue 281 PHE Chi-restraints excluded: chain N residue 305 GLU Chi-restraints excluded: chain N residue 311 THR Chi-restraints excluded: chain N residue 341 VAL Chi-restraints excluded: chain N residue 361 THR Chi-restraints excluded: chain N residue 374 SER Chi-restraints excluded: chain N residue 407 THR Chi-restraints excluded: chain N residue 414 LEU Chi-restraints excluded: chain N residue 417 ASP Chi-restraints excluded: chain N residue 422 ILE Chi-restraints excluded: chain N residue 456 SER Chi-restraints excluded: chain N residue 505 ASP Chi-restraints excluded: chain N residue 545 LEU Chi-restraints excluded: chain N residue 590 ASP Chi-restraints excluded: chain N residue 679 LEU Chi-restraints excluded: chain N residue 697 TYR Chi-restraints excluded: chain N residue 705 THR Chi-restraints excluded: chain N residue 707 PHE Chi-restraints excluded: chain N residue 717 ASP Chi-restraints excluded: chain N residue 724 THR Chi-restraints excluded: chain N residue 739 THR Chi-restraints excluded: chain N residue 749 ASP Chi-restraints excluded: chain N residue 750 GLU Chi-restraints excluded: chain N residue 777 SER Chi-restraints excluded: chain N residue 807 GLU Chi-restraints excluded: chain N residue 809 THR Chi-restraints excluded: chain N residue 866 ASP Chi-restraints excluded: chain A residue 222 ASP Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 243 VAL Chi-restraints excluded: chain A residue 281 PHE Chi-restraints excluded: chain A residue 288 GLU Chi-restraints excluded: chain A residue 309 ILE Chi-restraints excluded: chain A residue 311 THR Chi-restraints excluded: chain A residue 359 HIS Chi-restraints excluded: chain A residue 365 THR Chi-restraints excluded: chain A residue 429 ILE Chi-restraints excluded: chain A residue 463 ASN Chi-restraints excluded: chain A residue 478 LEU Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 505 ASP Chi-restraints excluded: chain A residue 581 ASP Chi-restraints excluded: chain A residue 594 THR Chi-restraints excluded: chain A residue 620 THR Chi-restraints excluded: chain A residue 654 THR Chi-restraints excluded: chain A residue 679 LEU Chi-restraints excluded: chain A residue 684 ILE Chi-restraints excluded: chain A residue 738 ILE Chi-restraints excluded: chain A residue 748 LEU Chi-restraints excluded: chain A residue 853 MET Chi-restraints excluded: chain A residue 854 THR Chi-restraints excluded: chain A residue 870 LEU Chi-restraints excluded: chain B residue 219 LEU Chi-restraints excluded: chain B residue 222 ASP Chi-restraints excluded: chain B residue 241 ILE Chi-restraints excluded: chain B residue 281 PHE Chi-restraints excluded: chain B residue 288 GLU Chi-restraints excluded: chain B residue 311 THR Chi-restraints excluded: chain B residue 359 HIS Chi-restraints excluded: chain B residue 429 ILE Chi-restraints excluded: chain B residue 462 ILE Chi-restraints excluded: chain B residue 463 ASN Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 512 SER Chi-restraints excluded: chain B residue 581 ASP Chi-restraints excluded: chain B residue 594 THR Chi-restraints excluded: chain B residue 623 ASP Chi-restraints excluded: chain B residue 654 THR Chi-restraints excluded: chain B residue 679 LEU Chi-restraints excluded: chain B residue 684 ILE Chi-restraints excluded: chain B residue 714 THR Chi-restraints excluded: chain B residue 718 SER Chi-restraints excluded: chain B residue 748 LEU Chi-restraints excluded: chain B residue 812 TYR Chi-restraints excluded: chain B residue 837 THR Chi-restraints excluded: chain B residue 853 MET Chi-restraints excluded: chain B residue 854 THR Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 222 ASP Chi-restraints excluded: chain C residue 236 THR Chi-restraints excluded: chain C residue 243 VAL Chi-restraints excluded: chain C residue 269 ASP Chi-restraints excluded: chain C residue 281 PHE Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 329 ASN Chi-restraints excluded: chain C residue 359 HIS Chi-restraints excluded: chain C residue 365 THR Chi-restraints excluded: chain C residue 422 ILE Chi-restraints excluded: chain C residue 429 ILE Chi-restraints excluded: chain C residue 463 ASN Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 505 ASP Chi-restraints excluded: chain C residue 574 SER Chi-restraints excluded: chain C residue 581 ASP Chi-restraints excluded: chain C residue 594 THR Chi-restraints excluded: chain C residue 623 ASP Chi-restraints excluded: chain C residue 654 THR Chi-restraints excluded: chain C residue 658 ILE Chi-restraints excluded: chain C residue 662 GLU Chi-restraints excluded: chain C residue 679 LEU Chi-restraints excluded: chain C residue 684 ILE Chi-restraints excluded: chain C residue 714 THR Chi-restraints excluded: chain C residue 741 LEU Chi-restraints excluded: chain C residue 748 LEU Chi-restraints excluded: chain C residue 757 THR Chi-restraints excluded: chain C residue 761 ILE Chi-restraints excluded: chain C residue 812 TYR Chi-restraints excluded: chain C residue 853 MET Chi-restraints excluded: chain C residue 854 THR Chi-restraints excluded: chain D residue 219 LEU Chi-restraints excluded: chain D residue 222 ASP Chi-restraints excluded: chain D residue 243 VAL Chi-restraints excluded: chain D residue 281 PHE Chi-restraints excluded: chain D residue 288 GLU Chi-restraints excluded: chain D residue 317 THR Chi-restraints excluded: chain D residue 359 HIS Chi-restraints excluded: chain D residue 365 THR Chi-restraints excluded: chain D residue 367 VAL Chi-restraints excluded: chain D residue 463 ASN Chi-restraints excluded: chain D residue 476 ILE Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 505 ASP Chi-restraints excluded: chain D residue 581 ASP Chi-restraints excluded: chain D residue 594 THR Chi-restraints excluded: chain D residue 610 ASN Chi-restraints excluded: chain D residue 623 ASP Chi-restraints excluded: chain D residue 654 THR Chi-restraints excluded: chain D residue 658 ILE Chi-restraints excluded: chain D residue 679 LEU Chi-restraints excluded: chain D residue 714 THR Chi-restraints excluded: chain D residue 718 SER Chi-restraints excluded: chain D residue 725 LEU Chi-restraints excluded: chain D residue 738 ILE Chi-restraints excluded: chain D residue 748 LEU Chi-restraints excluded: chain D residue 757 THR Chi-restraints excluded: chain D residue 801 ILE Chi-restraints excluded: chain D residue 812 TYR Chi-restraints excluded: chain D residue 837 THR Chi-restraints excluded: chain D residue 853 MET Chi-restraints excluded: chain D residue 854 THR Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 248 SER Chi-restraints excluded: chain E residue 281 PHE Chi-restraints excluded: chain E residue 311 THR Chi-restraints excluded: chain E residue 359 HIS Chi-restraints excluded: chain E residue 371 ASN Chi-restraints excluded: chain E residue 429 ILE Chi-restraints excluded: chain E residue 462 ILE Chi-restraints excluded: chain E residue 463 ASN Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 505 ASP Chi-restraints excluded: chain E residue 574 SER Chi-restraints excluded: chain E residue 594 THR Chi-restraints excluded: chain E residue 620 THR Chi-restraints excluded: chain E residue 623 ASP Chi-restraints excluded: chain E residue 654 THR Chi-restraints excluded: chain E residue 679 LEU Chi-restraints excluded: chain E residue 714 THR Chi-restraints excluded: chain E residue 738 ILE Chi-restraints excluded: chain E residue 741 LEU Chi-restraints excluded: chain E residue 748 LEU Chi-restraints excluded: chain E residue 822 ASP Chi-restraints excluded: chain E residue 837 THR Chi-restraints excluded: chain E residue 853 MET Chi-restraints excluded: chain E residue 854 THR Chi-restraints excluded: chain F residue 222 ASP Chi-restraints excluded: chain F residue 248 SER Chi-restraints excluded: chain F residue 281 PHE Chi-restraints excluded: chain F residue 288 GLU Chi-restraints excluded: chain F residue 359 HIS Chi-restraints excluded: chain F residue 365 THR Chi-restraints excluded: chain F residue 463 ASN Chi-restraints excluded: chain F residue 478 LEU Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 574 SER Chi-restraints excluded: chain F residue 594 THR Chi-restraints excluded: chain F residue 599 LYS Chi-restraints excluded: chain F residue 617 THR Chi-restraints excluded: chain F residue 620 THR Chi-restraints excluded: chain F residue 623 ASP Chi-restraints excluded: chain F residue 658 ILE Chi-restraints excluded: chain F residue 660 MET Chi-restraints excluded: chain F residue 679 LEU Chi-restraints excluded: chain F residue 684 ILE Chi-restraints excluded: chain F residue 714 THR Chi-restraints excluded: chain F residue 718 SER Chi-restraints excluded: chain F residue 739 THR Chi-restraints excluded: chain F residue 748 LEU Chi-restraints excluded: chain F residue 757 THR Chi-restraints excluded: chain F residue 812 TYR Chi-restraints excluded: chain F residue 837 THR Chi-restraints excluded: chain F residue 853 MET Chi-restraints excluded: chain F residue 854 THR Chi-restraints excluded: chain G residue 222 ASP Chi-restraints excluded: chain G residue 281 PHE Chi-restraints excluded: chain G residue 317 THR Chi-restraints excluded: chain G residue 359 HIS Chi-restraints excluded: chain G residue 429 ILE Chi-restraints excluded: chain G residue 463 ASN Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 505 ASP Chi-restraints excluded: chain G residue 574 SER Chi-restraints excluded: chain G residue 581 ASP Chi-restraints excluded: chain G residue 594 THR Chi-restraints excluded: chain G residue 617 THR Chi-restraints excluded: chain G residue 620 THR Chi-restraints excluded: chain G residue 623 ASP Chi-restraints excluded: chain G residue 654 THR Chi-restraints excluded: chain G residue 658 ILE Chi-restraints excluded: chain G residue 679 LEU Chi-restraints excluded: chain G residue 684 ILE Chi-restraints excluded: chain G residue 714 THR Chi-restraints excluded: chain G residue 725 LEU Chi-restraints excluded: chain G residue 738 ILE Chi-restraints excluded: chain G residue 748 LEU Chi-restraints excluded: chain G residue 753 VAL Chi-restraints excluded: chain G residue 812 TYR Chi-restraints excluded: chain G residue 837 THR Chi-restraints excluded: chain G residue 853 MET Chi-restraints excluded: chain G residue 854 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 924 random chunks: chunk 827 optimal weight: 20.0000 chunk 544 optimal weight: 0.9980 chunk 877 optimal weight: 7.9990 chunk 535 optimal weight: 4.9990 chunk 416 optimal weight: 0.6980 chunk 610 optimal weight: 0.0870 chunk 920 optimal weight: 1.9990 chunk 847 optimal weight: 0.8980 chunk 733 optimal weight: 1.9990 chunk 76 optimal weight: 2.9990 chunk 566 optimal weight: 5.9990 overall best weight: 0.9360 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 475 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 411 ASN ** J 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 363 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 648 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 486 ASN ** C 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 392 ASN ** F 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6786 moved from start: 0.3469 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 74060 Z= 0.169 Angle : 0.639 10.939 100534 Z= 0.340 Chirality : 0.047 0.289 11312 Planarity : 0.004 0.083 13132 Dihedral : 8.761 88.093 10293 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 12.82 Ramachandran Plot: Outliers : 0.35 % Allowed : 13.81 % Favored : 85.84 % Rotamer: Outliers : 5.12 % Allowed : 26.35 % Favored : 68.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.70 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.47 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.30 (0.09), residues: 9212 helix: -0.25 (0.17), residues: 952 sheet: -0.34 (0.11), residues: 2072 loop : -2.33 (0.08), residues: 6188 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP C 375 HIS 0.003 0.001 HIS I 359 PHE 0.021 0.001 PHE M 671 TYR 0.049 0.001 TYR H 464 ARG 0.004 0.000 ARG H 668 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18424 Ramachandran restraints generated. 9212 Oldfield, 0 Emsley, 9212 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18424 Ramachandran restraints generated. 9212 Oldfield, 0 Emsley, 9212 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1051 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 420 poor density : 631 time to evaluate : 6.247 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: H 231 GLU cc_start: 0.8330 (OUTLIER) cc_final: 0.8051 (tt0) REVERT: H 545 LEU cc_start: 0.7992 (OUTLIER) cc_final: 0.7655 (mp) REVERT: H 653 GLU cc_start: 0.3771 (OUTLIER) cc_final: 0.2607 (pm20) REVERT: H 750 GLU cc_start: 0.4341 (OUTLIER) cc_final: 0.2134 (mp0) REVERT: I 679 LEU cc_start: 0.3758 (OUTLIER) cc_final: 0.3471 (mt) REVERT: I 750 GLU cc_start: 0.4303 (OUTLIER) cc_final: 0.1458 (mp0) REVERT: J 462 ILE cc_start: 0.6996 (pt) cc_final: 0.6489 (pt) REVERT: J 545 LEU cc_start: 0.8050 (OUTLIER) cc_final: 0.7715 (mp) REVERT: J 572 ASP cc_start: 0.7701 (OUTLIER) cc_final: 0.7344 (t0) REVERT: J 668 ARG cc_start: 0.6546 (OUTLIER) cc_final: 0.6107 (ttt180) REVERT: J 750 GLU cc_start: 0.4207 (OUTLIER) cc_final: 0.3057 (mp0) REVERT: K 563 LEU cc_start: 0.6434 (OUTLIER) cc_final: 0.6146 (tt) REVERT: K 750 GLU cc_start: 0.4050 (OUTLIER) cc_final: 0.1192 (mp0) REVERT: K 781 THR cc_start: 0.8060 (OUTLIER) cc_final: 0.7731 (m) REVERT: L 750 GLU cc_start: 0.4161 (OUTLIER) cc_final: 0.1946 (mp0) REVERT: L 822 ASP cc_start: 0.7614 (OUTLIER) cc_final: 0.7384 (m-30) REVERT: M 313 GLU cc_start: 0.3885 (tp30) cc_final: 0.3450 (tp30) REVERT: M 750 GLU cc_start: 0.4536 (OUTLIER) cc_final: 0.1668 (mp0) REVERT: N 594 THR cc_start: 0.6904 (m) cc_final: 0.6696 (m) REVERT: N 750 GLU cc_start: 0.4574 (OUTLIER) cc_final: 0.1191 (mp0) REVERT: A 217 GLU cc_start: 0.5189 (mm-30) cc_final: 0.4734 (pt0) REVERT: B 217 GLU cc_start: 0.5536 (mm-30) cc_final: 0.4856 (tt0) REVERT: C 232 ARG cc_start: 0.8239 (ttm110) cc_final: 0.8028 (mtm110) REVERT: E 217 GLU cc_start: 0.5653 (mm-30) cc_final: 0.5014 (pt0) REVERT: F 375 TRP cc_start: 0.6404 (m100) cc_final: 0.6077 (m100) REVERT: F 599 LYS cc_start: 0.4603 (OUTLIER) cc_final: 0.3701 (mptp) REVERT: G 581 ASP cc_start: 0.6272 (OUTLIER) cc_final: 0.5924 (t0) REVERT: G 617 THR cc_start: 0.6405 (OUTLIER) cc_final: 0.6106 (p) REVERT: G 632 TRP cc_start: 0.3302 (OUTLIER) cc_final: 0.2705 (m100) outliers start: 420 outliers final: 370 residues processed: 1004 average time/residue: 0.6169 time to fit residues: 1103.6110 Evaluate side-chains 984 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 391 poor density : 593 time to evaluate : 6.171 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 231 GLU Chi-restraints excluded: chain H residue 236 THR Chi-restraints excluded: chain H residue 264 SER Chi-restraints excluded: chain H residue 281 PHE Chi-restraints excluded: chain H residue 327 THR Chi-restraints excluded: chain H residue 341 VAL Chi-restraints excluded: chain H residue 361 THR Chi-restraints excluded: chain H residue 377 THR Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 410 THR Chi-restraints excluded: chain H residue 414 LEU Chi-restraints excluded: chain H residue 417 ASP Chi-restraints excluded: chain H residue 426 GLU Chi-restraints excluded: chain H residue 453 ASP Chi-restraints excluded: chain H residue 456 SER Chi-restraints excluded: chain H residue 505 ASP Chi-restraints excluded: chain H residue 545 LEU Chi-restraints excluded: chain H residue 568 ASP Chi-restraints excluded: chain H residue 637 THR Chi-restraints excluded: chain H residue 653 GLU Chi-restraints excluded: chain H residue 680 THR Chi-restraints excluded: chain H residue 707 PHE Chi-restraints excluded: chain H residue 724 THR Chi-restraints excluded: chain H residue 725 LEU Chi-restraints excluded: chain H residue 749 ASP Chi-restraints excluded: chain H residue 750 GLU Chi-restraints excluded: chain H residue 777 SER Chi-restraints excluded: chain H residue 837 THR Chi-restraints excluded: chain H residue 853 MET Chi-restraints excluded: chain H residue 866 ASP Chi-restraints excluded: chain I residue 281 PHE Chi-restraints excluded: chain I residue 341 VAL Chi-restraints excluded: chain I residue 361 THR Chi-restraints excluded: chain I residue 374 SER Chi-restraints excluded: chain I residue 389 ILE Chi-restraints excluded: chain I residue 407 THR Chi-restraints excluded: chain I residue 410 THR Chi-restraints excluded: chain I residue 414 LEU Chi-restraints excluded: chain I residue 417 ASP Chi-restraints excluded: chain I residue 426 GLU Chi-restraints excluded: chain I residue 452 MET Chi-restraints excluded: chain I residue 505 ASP Chi-restraints excluded: chain I residue 535 LEU Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 590 ASP Chi-restraints excluded: chain I residue 637 THR Chi-restraints excluded: chain I residue 679 LEU Chi-restraints excluded: chain I residue 687 LYS Chi-restraints excluded: chain I residue 697 TYR Chi-restraints excluded: chain I residue 698 LEU Chi-restraints excluded: chain I residue 705 THR Chi-restraints excluded: chain I residue 707 PHE Chi-restraints excluded: chain I residue 724 THR Chi-restraints excluded: chain I residue 749 ASP Chi-restraints excluded: chain I residue 750 GLU Chi-restraints excluded: chain I residue 777 SER Chi-restraints excluded: chain I residue 781 THR Chi-restraints excluded: chain I residue 801 ILE Chi-restraints excluded: chain I residue 866 ASP Chi-restraints excluded: chain J residue 236 THR Chi-restraints excluded: chain J residue 281 PHE Chi-restraints excluded: chain J residue 361 THR Chi-restraints excluded: chain J residue 374 SER Chi-restraints excluded: chain J residue 407 THR Chi-restraints excluded: chain J residue 414 LEU Chi-restraints excluded: chain J residue 417 ASP Chi-restraints excluded: chain J residue 426 GLU Chi-restraints excluded: chain J residue 450 ASN Chi-restraints excluded: chain J residue 452 MET Chi-restraints excluded: chain J residue 456 SER Chi-restraints excluded: chain J residue 505 ASP Chi-restraints excluded: chain J residue 523 ASN Chi-restraints excluded: chain J residue 535 LEU Chi-restraints excluded: chain J residue 545 LEU Chi-restraints excluded: chain J residue 572 ASP Chi-restraints excluded: chain J residue 590 ASP Chi-restraints excluded: chain J residue 600 ILE Chi-restraints excluded: chain J residue 635 VAL Chi-restraints excluded: chain J residue 668 ARG Chi-restraints excluded: chain J residue 679 LEU Chi-restraints excluded: chain J residue 707 PHE Chi-restraints excluded: chain J residue 718 SER Chi-restraints excluded: chain J residue 739 THR Chi-restraints excluded: chain J residue 749 ASP Chi-restraints excluded: chain J residue 750 GLU Chi-restraints excluded: chain J residue 777 SER Chi-restraints excluded: chain J residue 801 ILE Chi-restraints excluded: chain J residue 809 THR Chi-restraints excluded: chain J residue 854 THR Chi-restraints excluded: chain J residue 866 ASP Chi-restraints excluded: chain J residue 867 ASP Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 259 SER Chi-restraints excluded: chain K residue 281 PHE Chi-restraints excluded: chain K residue 361 THR Chi-restraints excluded: chain K residue 374 SER Chi-restraints excluded: chain K residue 407 THR Chi-restraints excluded: chain K residue 414 LEU Chi-restraints excluded: chain K residue 417 ASP Chi-restraints excluded: chain K residue 426 GLU Chi-restraints excluded: chain K residue 452 MET Chi-restraints excluded: chain K residue 505 ASP Chi-restraints excluded: chain K residue 527 GLU Chi-restraints excluded: chain K residue 535 LEU Chi-restraints excluded: chain K residue 551 ILE Chi-restraints excluded: chain K residue 563 LEU Chi-restraints excluded: chain K residue 568 ASP Chi-restraints excluded: chain K residue 572 ASP Chi-restraints excluded: chain K residue 590 ASP Chi-restraints excluded: chain K residue 681 SER Chi-restraints excluded: chain K residue 682 ASN Chi-restraints excluded: chain K residue 686 VAL Chi-restraints excluded: chain K residue 707 PHE Chi-restraints excluded: chain K residue 710 GLU Chi-restraints excluded: chain K residue 718 SER Chi-restraints excluded: chain K residue 739 THR Chi-restraints excluded: chain K residue 749 ASP Chi-restraints excluded: chain K residue 750 GLU Chi-restraints excluded: chain K residue 777 SER Chi-restraints excluded: chain K residue 781 THR Chi-restraints excluded: chain K residue 793 THR Chi-restraints excluded: chain K residue 801 ILE Chi-restraints excluded: chain K residue 866 ASP Chi-restraints excluded: chain K residue 867 ASP Chi-restraints excluded: chain L residue 231 GLU Chi-restraints excluded: chain L residue 236 THR Chi-restraints excluded: chain L residue 265 ASN Chi-restraints excluded: chain L residue 281 PHE Chi-restraints excluded: chain L residue 327 THR Chi-restraints excluded: chain L residue 341 VAL Chi-restraints excluded: chain L residue 361 THR Chi-restraints excluded: chain L residue 374 SER Chi-restraints excluded: chain L residue 407 THR Chi-restraints excluded: chain L residue 414 LEU Chi-restraints excluded: chain L residue 426 GLU Chi-restraints excluded: chain L residue 452 MET Chi-restraints excluded: chain L residue 505 ASP Chi-restraints excluded: chain L residue 569 ILE Chi-restraints excluded: chain L residue 590 ASP Chi-restraints excluded: chain L residue 605 LEU Chi-restraints excluded: chain L residue 707 PHE Chi-restraints excluded: chain L residue 749 ASP Chi-restraints excluded: chain L residue 750 GLU Chi-restraints excluded: chain L residue 777 SER Chi-restraints excluded: chain L residue 822 ASP Chi-restraints excluded: chain L residue 866 ASP Chi-restraints excluded: chain M residue 236 THR Chi-restraints excluded: chain M residue 281 PHE Chi-restraints excluded: chain M residue 341 VAL Chi-restraints excluded: chain M residue 361 THR Chi-restraints excluded: chain M residue 374 SER Chi-restraints excluded: chain M residue 407 THR Chi-restraints excluded: chain M residue 409 THR Chi-restraints excluded: chain M residue 414 LEU Chi-restraints excluded: chain M residue 417 ASP Chi-restraints excluded: chain M residue 426 GLU Chi-restraints excluded: chain M residue 452 MET Chi-restraints excluded: chain M residue 459 LEU Chi-restraints excluded: chain M residue 476 ILE Chi-restraints excluded: chain M residue 505 ASP Chi-restraints excluded: chain M residue 568 ASP Chi-restraints excluded: chain M residue 569 ILE Chi-restraints excluded: chain M residue 573 GLU Chi-restraints excluded: chain M residue 590 ASP Chi-restraints excluded: chain M residue 623 ASP Chi-restraints excluded: chain M residue 637 THR Chi-restraints excluded: chain M residue 680 THR Chi-restraints excluded: chain M residue 697 TYR Chi-restraints excluded: chain M residue 705 THR Chi-restraints excluded: chain M residue 707 PHE Chi-restraints excluded: chain M residue 717 ASP Chi-restraints excluded: chain M residue 724 THR Chi-restraints excluded: chain M residue 739 THR Chi-restraints excluded: chain M residue 750 GLU Chi-restraints excluded: chain M residue 761 ILE Chi-restraints excluded: chain M residue 762 MET Chi-restraints excluded: chain M residue 777 SER Chi-restraints excluded: chain M residue 807 GLU Chi-restraints excluded: chain M residue 822 ASP Chi-restraints excluded: chain M residue 854 THR Chi-restraints excluded: chain M residue 866 ASP Chi-restraints excluded: chain N residue 281 PHE Chi-restraints excluded: chain N residue 305 GLU Chi-restraints excluded: chain N residue 311 THR Chi-restraints excluded: chain N residue 341 VAL Chi-restraints excluded: chain N residue 361 THR Chi-restraints excluded: chain N residue 374 SER Chi-restraints excluded: chain N residue 407 THR Chi-restraints excluded: chain N residue 414 LEU Chi-restraints excluded: chain N residue 417 ASP Chi-restraints excluded: chain N residue 456 SER Chi-restraints excluded: chain N residue 505 ASP Chi-restraints excluded: chain N residue 545 LEU Chi-restraints excluded: chain N residue 590 ASP Chi-restraints excluded: chain N residue 679 LEU Chi-restraints excluded: chain N residue 697 TYR Chi-restraints excluded: chain N residue 705 THR Chi-restraints excluded: chain N residue 707 PHE Chi-restraints excluded: chain N residue 717 ASP Chi-restraints excluded: chain N residue 724 THR Chi-restraints excluded: chain N residue 749 ASP Chi-restraints excluded: chain N residue 750 GLU Chi-restraints excluded: chain N residue 777 SER Chi-restraints excluded: chain N residue 807 GLU Chi-restraints excluded: chain N residue 809 THR Chi-restraints excluded: chain N residue 866 ASP Chi-restraints excluded: chain A residue 222 ASP Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 243 VAL Chi-restraints excluded: chain A residue 281 PHE Chi-restraints excluded: chain A residue 288 GLU Chi-restraints excluded: chain A residue 311 THR Chi-restraints excluded: chain A residue 359 HIS Chi-restraints excluded: chain A residue 365 THR Chi-restraints excluded: chain A residue 429 ILE Chi-restraints excluded: chain A residue 462 ILE Chi-restraints excluded: chain A residue 463 ASN Chi-restraints excluded: chain A residue 478 LEU Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 505 ASP Chi-restraints excluded: chain A residue 581 ASP Chi-restraints excluded: chain A residue 594 THR Chi-restraints excluded: chain A residue 620 THR Chi-restraints excluded: chain A residue 654 THR Chi-restraints excluded: chain A residue 679 LEU Chi-restraints excluded: chain A residue 684 ILE Chi-restraints excluded: chain A residue 738 ILE Chi-restraints excluded: chain A residue 748 LEU Chi-restraints excluded: chain A residue 853 MET Chi-restraints excluded: chain A residue 854 THR Chi-restraints excluded: chain A residue 870 LEU Chi-restraints excluded: chain B residue 219 LEU Chi-restraints excluded: chain B residue 222 ASP Chi-restraints excluded: chain B residue 241 ILE Chi-restraints excluded: chain B residue 281 PHE Chi-restraints excluded: chain B residue 288 GLU Chi-restraints excluded: chain B residue 311 THR Chi-restraints excluded: chain B residue 359 HIS Chi-restraints excluded: chain B residue 429 ILE Chi-restraints excluded: chain B residue 462 ILE Chi-restraints excluded: chain B residue 463 ASN Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 512 SER Chi-restraints excluded: chain B residue 581 ASP Chi-restraints excluded: chain B residue 594 THR Chi-restraints excluded: chain B residue 623 ASP Chi-restraints excluded: chain B residue 654 THR Chi-restraints excluded: chain B residue 679 LEU Chi-restraints excluded: chain B residue 684 ILE Chi-restraints excluded: chain B residue 714 THR Chi-restraints excluded: chain B residue 718 SER Chi-restraints excluded: chain B residue 748 LEU Chi-restraints excluded: chain B residue 812 TYR Chi-restraints excluded: chain B residue 837 THR Chi-restraints excluded: chain B residue 853 MET Chi-restraints excluded: chain B residue 854 THR Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 222 ASP Chi-restraints excluded: chain C residue 236 THR Chi-restraints excluded: chain C residue 269 ASP Chi-restraints excluded: chain C residue 281 PHE Chi-restraints excluded: chain C residue 311 THR Chi-restraints excluded: chain C residue 359 HIS Chi-restraints excluded: chain C residue 365 THR Chi-restraints excluded: chain C residue 422 ILE Chi-restraints excluded: chain C residue 429 ILE Chi-restraints excluded: chain C residue 463 ASN Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 505 ASP Chi-restraints excluded: chain C residue 574 SER Chi-restraints excluded: chain C residue 581 ASP Chi-restraints excluded: chain C residue 594 THR Chi-restraints excluded: chain C residue 623 ASP Chi-restraints excluded: chain C residue 654 THR Chi-restraints excluded: chain C residue 658 ILE Chi-restraints excluded: chain C residue 662 GLU Chi-restraints excluded: chain C residue 679 LEU Chi-restraints excluded: chain C residue 684 ILE Chi-restraints excluded: chain C residue 714 THR Chi-restraints excluded: chain C residue 741 LEU Chi-restraints excluded: chain C residue 748 LEU Chi-restraints excluded: chain C residue 757 THR Chi-restraints excluded: chain C residue 812 TYR Chi-restraints excluded: chain C residue 853 MET Chi-restraints excluded: chain C residue 854 THR Chi-restraints excluded: chain D residue 222 ASP Chi-restraints excluded: chain D residue 281 PHE Chi-restraints excluded: chain D residue 288 GLU Chi-restraints excluded: chain D residue 359 HIS Chi-restraints excluded: chain D residue 365 THR Chi-restraints excluded: chain D residue 367 VAL Chi-restraints excluded: chain D residue 463 ASN Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 505 ASP Chi-restraints excluded: chain D residue 581 ASP Chi-restraints excluded: chain D residue 594 THR Chi-restraints excluded: chain D residue 623 ASP Chi-restraints excluded: chain D residue 654 THR Chi-restraints excluded: chain D residue 658 ILE Chi-restraints excluded: chain D residue 679 LEU Chi-restraints excluded: chain D residue 698 LEU Chi-restraints excluded: chain D residue 714 THR Chi-restraints excluded: chain D residue 718 SER Chi-restraints excluded: chain D residue 725 LEU Chi-restraints excluded: chain D residue 748 LEU Chi-restraints excluded: chain D residue 757 THR Chi-restraints excluded: chain D residue 801 ILE Chi-restraints excluded: chain D residue 812 TYR Chi-restraints excluded: chain D residue 837 THR Chi-restraints excluded: chain D residue 853 MET Chi-restraints excluded: chain D residue 854 THR Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 248 SER Chi-restraints excluded: chain E residue 281 PHE Chi-restraints excluded: chain E residue 311 THR Chi-restraints excluded: chain E residue 359 HIS Chi-restraints excluded: chain E residue 371 ASN Chi-restraints excluded: chain E residue 414 LEU Chi-restraints excluded: chain E residue 429 ILE Chi-restraints excluded: chain E residue 462 ILE Chi-restraints excluded: chain E residue 463 ASN Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 505 ASP Chi-restraints excluded: chain E residue 574 SER Chi-restraints excluded: chain E residue 594 THR Chi-restraints excluded: chain E residue 623 ASP Chi-restraints excluded: chain E residue 654 THR Chi-restraints excluded: chain E residue 679 LEU Chi-restraints excluded: chain E residue 714 THR Chi-restraints excluded: chain E residue 738 ILE Chi-restraints excluded: chain E residue 741 LEU Chi-restraints excluded: chain E residue 748 LEU Chi-restraints excluded: chain E residue 753 VAL Chi-restraints excluded: chain E residue 822 ASP Chi-restraints excluded: chain E residue 853 MET Chi-restraints excluded: chain E residue 854 THR Chi-restraints excluded: chain F residue 222 ASP Chi-restraints excluded: chain F residue 248 SER Chi-restraints excluded: chain F residue 281 PHE Chi-restraints excluded: chain F residue 359 HIS Chi-restraints excluded: chain F residue 365 THR Chi-restraints excluded: chain F residue 462 ILE Chi-restraints excluded: chain F residue 463 ASN Chi-restraints excluded: chain F residue 478 LEU Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 574 SER Chi-restraints excluded: chain F residue 594 THR Chi-restraints excluded: chain F residue 599 LYS Chi-restraints excluded: chain F residue 620 THR Chi-restraints excluded: chain F residue 623 ASP Chi-restraints excluded: chain F residue 658 ILE Chi-restraints excluded: chain F residue 660 MET Chi-restraints excluded: chain F residue 679 LEU Chi-restraints excluded: chain F residue 684 ILE Chi-restraints excluded: chain F residue 714 THR Chi-restraints excluded: chain F residue 718 SER Chi-restraints excluded: chain F residue 739 THR Chi-restraints excluded: chain F residue 748 LEU Chi-restraints excluded: chain F residue 757 THR Chi-restraints excluded: chain F residue 812 TYR Chi-restraints excluded: chain F residue 837 THR Chi-restraints excluded: chain F residue 853 MET Chi-restraints excluded: chain F residue 854 THR Chi-restraints excluded: chain G residue 222 ASP Chi-restraints excluded: chain G residue 281 PHE Chi-restraints excluded: chain G residue 359 HIS Chi-restraints excluded: chain G residue 429 ILE Chi-restraints excluded: chain G residue 463 ASN Chi-restraints excluded: chain G residue 476 ILE Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 505 ASP Chi-restraints excluded: chain G residue 574 SER Chi-restraints excluded: chain G residue 581 ASP Chi-restraints excluded: chain G residue 594 THR Chi-restraints excluded: chain G residue 617 THR Chi-restraints excluded: chain G residue 620 THR Chi-restraints excluded: chain G residue 623 ASP Chi-restraints excluded: chain G residue 632 TRP Chi-restraints excluded: chain G residue 654 THR Chi-restraints excluded: chain G residue 658 ILE Chi-restraints excluded: chain G residue 679 LEU Chi-restraints excluded: chain G residue 684 ILE Chi-restraints excluded: chain G residue 714 THR Chi-restraints excluded: chain G residue 725 LEU Chi-restraints excluded: chain G residue 738 ILE Chi-restraints excluded: chain G residue 748 LEU Chi-restraints excluded: chain G residue 753 VAL Chi-restraints excluded: chain G residue 812 TYR Chi-restraints excluded: chain G residue 837 THR Chi-restraints excluded: chain G residue 853 MET Chi-restraints excluded: chain G residue 854 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 924 random chunks: chunk 449 optimal weight: 3.9990 chunk 582 optimal weight: 5.9990 chunk 780 optimal weight: 4.9990 chunk 224 optimal weight: 9.9990 chunk 675 optimal weight: 3.9990 chunk 108 optimal weight: 0.0070 chunk 203 optimal weight: 1.9990 chunk 734 optimal weight: 9.9990 chunk 307 optimal weight: 9.9990 chunk 753 optimal weight: 5.9990 chunk 92 optimal weight: 9.9990 overall best weight: 3.0006 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 411 ASN ** J 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 475 GLN ** L 233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 775 ASN A 648 ASN ** A 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 392 ASN ** F 742 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4437 r_free = 0.4437 target = 0.197206 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 28)----------------| | r_work = 0.4207 r_free = 0.4207 target = 0.175953 restraints weight = 106550.214| |-----------------------------------------------------------------------------| r_work (start): 0.4207 rms_B_bonded: 1.49 r_work: 0.3965 rms_B_bonded: 1.92 restraints_weight: 0.5000 r_work: 0.3943 rms_B_bonded: 2.22 restraints_weight: 0.2500 r_work (final): 0.3943 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7293 moved from start: 0.3412 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.058 74060 Z= 0.329 Angle : 0.700 10.309 100534 Z= 0.373 Chirality : 0.050 0.284 11312 Planarity : 0.005 0.081 13132 Dihedral : 8.936 85.225 10282 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 14.37 Ramachandran Plot: Outliers : 0.35 % Allowed : 14.58 % Favored : 85.07 % Rotamer: Outliers : 5.42 % Allowed : 26.22 % Favored : 68.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.70 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.47 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.38 (0.09), residues: 9212 helix: -0.28 (0.17), residues: 952 sheet: -0.41 (0.11), residues: 2086 loop : -2.38 (0.08), residues: 6174 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP C 375 HIS 0.004 0.001 HIS D 765 PHE 0.017 0.002 PHE M 349 TYR 0.017 0.001 TYR I 787 ARG 0.004 0.000 ARG H 668 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 19946.77 seconds wall clock time: 351 minutes 36.12 seconds (21096.12 seconds total)