Starting phenix.real_space_refine (version: dev) on Sun May 15 06:50:55 2022 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uwr_20926/05_2022/6uwr_20926.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uwr_20926/05_2022/6uwr_20926.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uwr_20926/05_2022/6uwr_20926.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uwr_20926/05_2022/6uwr_20926.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uwr_20926/05_2022/6uwr_20926.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uwr_20926/05_2022/6uwr_20926.pdb" } resolution = 2.8 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.007 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 Convert atoms to be neutral Process input model Symmetric amino acids flipped Residue "A ASP 218": "OD1" <-> "OD2" Residue "A TYR 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 318": "OD1" <-> "OD2" Residue "A ARG 325": "NH1" <-> "NH2" Residue "A PHE 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 465": "OD1" <-> "OD2" Residue "A PHE 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 506": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 520": "OD1" <-> "OD2" Residue "A TYR 526": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 544": "OE1" <-> "OE2" Residue "A ASP 561": "OD1" <-> "OD2" Residue "A TYR 565": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 568": "OD1" <-> "OD2" Residue "A ASP 582": "OD1" <-> "OD2" Residue "A ASP 624": "OD1" <-> "OD2" Residue "A TYR 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 674": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 677": "OD1" <-> "OD2" Residue "A GLU 692": "OE1" <-> "OE2" Residue "A TYR 704": "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 752": "OE1" <-> "OE2" Residue "A GLU 760": "OE1" <-> "OE2" Residue "A ASP 763": "OD1" <-> "OD2" Residue "A TYR 787": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 867": "OD1" <-> "OD2" Residue "B ASP 218": "OD1" <-> "OD2" Residue "B TYR 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 318": "OD1" <-> "OD2" Residue "B ARG 325": "NH1" <-> "NH2" Residue "B PHE 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 465": "OD1" <-> "OD2" Residue "B PHE 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 506": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 520": "OD1" <-> "OD2" Residue "B TYR 526": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 544": "OE1" <-> "OE2" Residue "B ASP 561": "OD1" <-> "OD2" Residue "B TYR 565": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 568": "OD1" <-> "OD2" Residue "B ASP 582": "OD1" <-> "OD2" Residue "B ASP 624": "OD1" <-> "OD2" Residue "B TYR 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 674": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 677": "OD1" <-> "OD2" Residue "B GLU 692": "OE1" <-> "OE2" Residue "B TYR 704": "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 752": "OE1" <-> "OE2" Residue "B GLU 760": "OE1" <-> "OE2" Residue "B ASP 763": "OD1" <-> "OD2" Residue "B TYR 787": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 867": "OD1" <-> "OD2" Residue "C ASP 218": "OD1" <-> "OD2" Residue "C TYR 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 318": "OD1" <-> "OD2" Residue "C ARG 325": "NH1" <-> "NH2" Residue "C PHE 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 465": "OD1" <-> "OD2" Residue "C PHE 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 506": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 520": "OD1" <-> "OD2" Residue "C TYR 526": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 544": "OE1" <-> "OE2" Residue "C ASP 561": "OD1" <-> "OD2" Residue "C TYR 565": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 568": "OD1" <-> "OD2" Residue "C ASP 582": "OD1" <-> "OD2" Residue "C ASP 624": "OD1" <-> "OD2" Residue "C TYR 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 674": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 677": "OD1" <-> "OD2" Residue "C GLU 692": "OE1" <-> "OE2" Residue "C TYR 704": "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 752": "OE1" <-> "OE2" Residue "C GLU 760": "OE1" <-> "OE2" Residue "C ASP 763": "OD1" <-> "OD2" Residue "C TYR 787": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 867": "OD1" <-> "OD2" Residue "D ASP 218": "OD1" <-> "OD2" Residue "D TYR 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 318": "OD1" <-> "OD2" Residue "D ARG 325": "NH1" <-> "NH2" Residue "D PHE 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 465": "OD1" <-> "OD2" Residue "D PHE 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 506": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 520": "OD1" <-> "OD2" Residue "D TYR 526": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 544": "OE1" <-> "OE2" Residue "D ASP 561": "OD1" <-> "OD2" Residue "D TYR 565": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 568": "OD1" <-> "OD2" Residue "D ASP 582": "OD1" <-> "OD2" Residue "D ASP 624": "OD1" <-> "OD2" Residue "D TYR 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 674": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 677": "OD1" <-> "OD2" Residue "D GLU 692": "OE1" <-> "OE2" Residue "D TYR 704": "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 752": "OE1" <-> "OE2" Residue "D GLU 760": "OE1" <-> "OE2" Residue "D ASP 763": "OD1" <-> "OD2" Residue "D TYR 787": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 867": "OD1" <-> "OD2" Residue "E ASP 218": "OD1" <-> "OD2" Residue "E TYR 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 318": "OD1" <-> "OD2" Residue "E ARG 325": "NH1" <-> "NH2" Residue "E PHE 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 465": "OD1" <-> "OD2" Residue "E PHE 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 506": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 520": "OD1" <-> "OD2" Residue "E TYR 526": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 544": "OE1" <-> "OE2" Residue "E ASP 561": "OD1" <-> "OD2" Residue "E TYR 565": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 568": "OD1" <-> "OD2" Residue "E ASP 582": "OD1" <-> "OD2" Residue "E ASP 624": "OD1" <-> "OD2" Residue "E TYR 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 674": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 677": "OD1" <-> "OD2" Residue "E GLU 692": "OE1" <-> "OE2" Residue "E TYR 704": "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 752": "OE1" <-> "OE2" Residue "E GLU 760": "OE1" <-> "OE2" Residue "E ASP 763": "OD1" <-> "OD2" Residue "E TYR 787": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 867": "OD1" <-> "OD2" Residue "F ASP 218": "OD1" <-> "OD2" Residue "F TYR 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 318": "OD1" <-> "OD2" Residue "F ARG 325": "NH1" <-> "NH2" Residue "F PHE 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 465": "OD1" <-> "OD2" Residue "F PHE 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 506": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 520": "OD1" <-> "OD2" Residue "F TYR 526": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 544": "OE1" <-> "OE2" Residue "F ASP 561": "OD1" <-> "OD2" Residue "F TYR 565": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 568": "OD1" <-> "OD2" Residue "F ASP 582": "OD1" <-> "OD2" Residue "F ASP 624": "OD1" <-> "OD2" Residue "F TYR 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 674": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 677": "OD1" <-> "OD2" Residue "F GLU 692": "OE1" <-> "OE2" Residue "F TYR 704": "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 752": "OE1" <-> "OE2" Residue "F GLU 760": "OE1" <-> "OE2" Residue "F ASP 763": "OD1" <-> "OD2" Residue "F TYR 787": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 867": "OD1" <-> "OD2" Residue "G ASP 218": "OD1" <-> "OD2" Residue "G TYR 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 318": "OD1" <-> "OD2" Residue "G ARG 325": "NH1" <-> "NH2" Residue "G PHE 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 465": "OD1" <-> "OD2" Residue "G PHE 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 506": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 520": "OD1" <-> "OD2" Residue "G TYR 526": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 544": "OE1" <-> "OE2" Residue "G ASP 561": "OD1" <-> "OD2" Residue "G TYR 565": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 568": "OD1" <-> "OD2" Residue "G ASP 582": "OD1" <-> "OD2" Residue "G ASP 624": "OD1" <-> "OD2" Residue "G TYR 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 674": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 677": "OD1" <-> "OD2" Residue "G GLU 692": "OE1" <-> "OE2" Residue "G TYR 704": "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 752": "OE1" <-> "OE2" Residue "G GLU 760": "OE1" <-> "OE2" Residue "G ASP 763": "OD1" <-> "OD2" Residue "G TYR 787": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 867": "OD1" <-> "OD2" Residue "H GLU 251": "OE1" <-> "OE2" Residue "H PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 318": "OD1" <-> "OD2" Residue "H GLU 333": "OE1" <-> "OE2" Residue "H TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 362": "OD1" <-> "OD2" Residue "H ASP 369": "OD1" <-> "OD2" Residue "H GLU 373": "OE1" <-> "OE2" Residue "H TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 415": "OD1" <-> "OD2" Residue "H GLU 426": "OE1" <-> "OE2" Residue "H PHE 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 506": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 520": "OD1" <-> "OD2" Residue "H TYR 526": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 544": "OE1" <-> "OE2" Residue "H ASP 561": "OD1" <-> "OD2" Residue "H ASP 568": "OD1" <-> "OD2" Residue "H GLU 573": "OE1" <-> "OE2" Residue "H ASP 582": "OD1" <-> "OD2" Residue "H ASP 597": "OD1" <-> "OD2" Residue "H GLU 653": "OE1" <-> "OE2" Residue "H GLU 662": "OE1" <-> "OE2" Residue "H TYR 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 674": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 692": "OE1" <-> "OE2" Residue "H ASP 717": "OD1" <-> "OD2" Residue "H GLU 722": "OE1" <-> "OE2" Residue "H ASP 771": "OD1" <-> "OD2" Residue "H GLU 796": "OE1" <-> "OE2" Residue "H ASP 799": "OD1" <-> "OD2" Residue "H TYR 812": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 867": "OD1" <-> "OD2" Residue "I GLU 251": "OE1" <-> "OE2" Residue "I PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 318": "OD1" <-> "OD2" Residue "I GLU 333": "OE1" <-> "OE2" Residue "I TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 362": "OD1" <-> "OD2" Residue "I ASP 369": "OD1" <-> "OD2" Residue "I GLU 373": "OE1" <-> "OE2" Residue "I TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 415": "OD1" <-> "OD2" Residue "I GLU 426": "OE1" <-> "OE2" Residue "I PHE 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 506": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 520": "OD1" <-> "OD2" Residue "I TYR 526": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 544": "OE1" <-> "OE2" Residue "I ASP 561": "OD1" <-> "OD2" Residue "I ASP 568": "OD1" <-> "OD2" Residue "I GLU 573": "OE1" <-> "OE2" Residue "I ASP 582": "OD1" <-> "OD2" Residue "I ASP 597": "OD1" <-> "OD2" Residue "I GLU 653": "OE1" <-> "OE2" Residue "I GLU 662": "OE1" <-> "OE2" Residue "I TYR 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 674": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 692": "OE1" <-> "OE2" Residue "I ASP 717": "OD1" <-> "OD2" Residue "I GLU 722": "OE1" <-> "OE2" Residue "I ASP 771": "OD1" <-> "OD2" Residue "I GLU 796": "OE1" <-> "OE2" Residue "I ASP 799": "OD1" <-> "OD2" Residue "I TYR 812": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 867": "OD1" <-> "OD2" Residue "J GLU 251": "OE1" <-> "OE2" Residue "J PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 318": "OD1" <-> "OD2" Residue "J GLU 333": "OE1" <-> "OE2" Residue "J TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 362": "OD1" <-> "OD2" Residue "J ASP 369": "OD1" <-> "OD2" Residue "J GLU 373": "OE1" <-> "OE2" Residue "J TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 415": "OD1" <-> "OD2" Residue "J GLU 426": "OE1" <-> "OE2" Residue "J PHE 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 506": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 520": "OD1" <-> "OD2" Residue "J TYR 526": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 544": "OE1" <-> "OE2" Residue "J ASP 561": "OD1" <-> "OD2" Residue "J ASP 568": "OD1" <-> "OD2" Residue "J GLU 573": "OE1" <-> "OE2" Residue "J ASP 582": "OD1" <-> "OD2" Residue "J ASP 597": "OD1" <-> "OD2" Residue "J GLU 653": "OE1" <-> "OE2" Residue "J GLU 662": "OE1" <-> "OE2" Residue "J TYR 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 674": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 692": "OE1" <-> "OE2" Residue "J ASP 717": "OD1" <-> "OD2" Residue "J GLU 722": "OE1" <-> "OE2" Residue "J ASP 771": "OD1" <-> "OD2" Residue "J GLU 796": "OE1" <-> "OE2" Residue "J ASP 799": "OD1" <-> "OD2" Residue "J TYR 812": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 867": "OD1" <-> "OD2" Residue "K GLU 251": "OE1" <-> "OE2" Residue "K PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 318": "OD1" <-> "OD2" Residue "K GLU 333": "OE1" <-> "OE2" Residue "K TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 362": "OD1" <-> "OD2" Residue "K ASP 369": "OD1" <-> "OD2" Residue "K GLU 373": "OE1" <-> "OE2" Residue "K TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 415": "OD1" <-> "OD2" Residue "K GLU 426": "OE1" <-> "OE2" Residue "K PHE 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 506": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 520": "OD1" <-> "OD2" Residue "K TYR 526": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 544": "OE1" <-> "OE2" Residue "K ASP 561": "OD1" <-> "OD2" Residue "K ASP 568": "OD1" <-> "OD2" Residue "K GLU 573": "OE1" <-> "OE2" Residue "K ASP 582": "OD1" <-> "OD2" Residue "K ASP 597": "OD1" <-> "OD2" Residue "K GLU 653": "OE1" <-> "OE2" Residue "K GLU 662": "OE1" <-> "OE2" Residue "K TYR 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 674": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 692": "OE1" <-> "OE2" Residue "K ASP 717": "OD1" <-> "OD2" Residue "K GLU 722": "OE1" <-> "OE2" Residue "K ASP 771": "OD1" <-> "OD2" Residue "K GLU 796": "OE1" <-> "OE2" Residue "K ASP 799": "OD1" <-> "OD2" Residue "K TYR 812": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 867": "OD1" <-> "OD2" Residue "L GLU 251": "OE1" <-> "OE2" Residue "L PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 318": "OD1" <-> "OD2" Residue "L GLU 333": "OE1" <-> "OE2" Residue "L TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 362": "OD1" <-> "OD2" Residue "L ASP 369": "OD1" <-> "OD2" Residue "L GLU 373": "OE1" <-> "OE2" Residue "L TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 415": "OD1" <-> "OD2" Residue "L GLU 426": "OE1" <-> "OE2" Residue "L PHE 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 506": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 520": "OD1" <-> "OD2" Residue "L TYR 526": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 544": "OE1" <-> "OE2" Residue "L ASP 561": "OD1" <-> "OD2" Residue "L ASP 568": "OD1" <-> "OD2" Residue "L GLU 573": "OE1" <-> "OE2" Residue "L ASP 582": "OD1" <-> "OD2" Residue "L ASP 597": "OD1" <-> "OD2" Residue "L GLU 653": "OE1" <-> "OE2" Residue "L GLU 662": "OE1" <-> "OE2" Residue "L TYR 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 674": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 692": "OE1" <-> "OE2" Residue "L ASP 717": "OD1" <-> "OD2" Residue "L GLU 722": "OE1" <-> "OE2" Residue "L ASP 771": "OD1" <-> "OD2" Residue "L GLU 796": "OE1" <-> "OE2" Residue "L ASP 799": "OD1" <-> "OD2" Residue "L TYR 812": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 867": "OD1" <-> "OD2" Residue "M GLU 251": "OE1" <-> "OE2" Residue "M PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 318": "OD1" <-> "OD2" Residue "M GLU 333": "OE1" <-> "OE2" Residue "M TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 362": "OD1" <-> "OD2" Residue "M ASP 369": "OD1" <-> "OD2" Residue "M GLU 373": "OE1" <-> "OE2" Residue "M TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 415": "OD1" <-> "OD2" Residue "M GLU 426": "OE1" <-> "OE2" Residue "M PHE 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 506": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 520": "OD1" <-> "OD2" Residue "M TYR 526": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 544": "OE1" <-> "OE2" Residue "M ASP 561": "OD1" <-> "OD2" Residue "M ASP 568": "OD1" <-> "OD2" Residue "M GLU 573": "OE1" <-> "OE2" Residue "M ASP 582": "OD1" <-> "OD2" Residue "M ASP 597": "OD1" <-> "OD2" Residue "M GLU 653": "OE1" <-> "OE2" Residue "M GLU 662": "OE1" <-> "OE2" Residue "M TYR 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 674": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 692": "OE1" <-> "OE2" Residue "M ASP 717": "OD1" <-> "OD2" Residue "M GLU 722": "OE1" <-> "OE2" Residue "M ASP 771": "OD1" <-> "OD2" Residue "M GLU 796": "OE1" <-> "OE2" Residue "M ASP 799": "OD1" <-> "OD2" Residue "M TYR 812": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 867": "OD1" <-> "OD2" Residue "N GLU 251": "OE1" <-> "OE2" Residue "N PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 318": "OD1" <-> "OD2" Residue "N GLU 333": "OE1" <-> "OE2" Residue "N TYR 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 362": "OD1" <-> "OD2" Residue "N ASP 369": "OD1" <-> "OD2" Residue "N GLU 373": "OE1" <-> "OE2" Residue "N TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 415": "OD1" <-> "OD2" Residue "N GLU 426": "OE1" <-> "OE2" Residue "N PHE 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 506": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 520": "OD1" <-> "OD2" Residue "N TYR 526": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 544": "OE1" <-> "OE2" Residue "N ASP 561": "OD1" <-> "OD2" Residue "N ASP 568": "OD1" <-> "OD2" Residue "N GLU 573": "OE1" <-> "OE2" Residue "N ASP 582": "OD1" <-> "OD2" Residue "N ASP 597": "OD1" <-> "OD2" Residue "N GLU 653": "OE1" <-> "OE2" Residue "N GLU 662": "OE1" <-> "OE2" Residue "N TYR 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 674": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 692": "OE1" <-> "OE2" Residue "N ASP 717": "OD1" <-> "OD2" Residue "N GLU 722": "OE1" <-> "OE2" Residue "N ASP 771": "OD1" <-> "OD2" Residue "N GLU 796": "OE1" <-> "OE2" Residue "N ASP 799": "OD1" <-> "OD2" Residue "N TYR 812": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 867": "OD1" <-> "OD2" Time to flip residues: 0.15s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-4597/modules/chem_data/mon_lib" Total number of atoms: 72758 Number of models: 1 Model: "" Number of chains: 28 Chain: "A" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PTRANS': 26, 'TRANS': 632, 'PCIS': 1} Chain: "B" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PTRANS': 26, 'TRANS': 632, 'PCIS': 1} Chain: "C" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PTRANS': 26, 'TRANS': 632, 'PCIS': 1} Chain: "D" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PTRANS': 26, 'TRANS': 632, 'PCIS': 1} Chain: "E" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PTRANS': 26, 'TRANS': 632, 'PCIS': 1} Chain: "F" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PTRANS': 26, 'TRANS': 632, 'PCIS': 1} Chain: "G" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PTRANS': 26, 'TRANS': 632, 'PCIS': 1} Chain: "H" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PTRANS': 26, 'TRANS': 632, 'PCIS': 1} Chain: "I" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PTRANS': 26, 'TRANS': 632, 'PCIS': 1} Chain: "J" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PTRANS': 26, 'TRANS': 632, 'PCIS': 1} Chain: "K" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PTRANS': 26, 'TRANS': 632, 'PCIS': 1} Chain: "L" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PTRANS': 26, 'TRANS': 632, 'PCIS': 1} Chain: "M" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PTRANS': 26, 'TRANS': 632, 'PCIS': 1} Chain: "N" Number of atoms: 5194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 660, 5194 Classifications: {'peptide': 660} Link IDs: {'PTRANS': 26, 'TRANS': 632, 'PCIS': 1} Chain: "A" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' CA': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "B" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' CA': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "C" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' CA': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "D" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' CA': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "E" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' CA': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "F" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' CA': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "G" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' CA': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "H" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' CA': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "I" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' CA': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "J" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' CA': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "K" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' CA': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "L" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' CA': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "M" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' CA': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "N" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' CA': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Time building chain proxies: 29.49, per 1000 atoms: 0.41 Number of scatterers: 72758 At special positions: 0 Unit cell: (177.02, 179.14, 245.92, 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 42 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: 21.43 Conformation dependent library (CDL) restraints added in 8.2 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: 189 helices and 176 sheets defined 15.5% alpha, 35.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.23 Creating SS restraints... 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 Processing helix chain 'A' and resid 425 through 429 removed outlier: 3.729A pdb=" N ILE A 429 " --> pdb=" O GLU A 426 " (cutoff:3.500A) Processing helix chain 'A' and resid 463 through 472 Processing helix chain 'A' and resid 503 through 513 removed outlier: 4.480A pdb=" N SER A 508 " --> pdb=" O SER A 504 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N GLN A 509 " --> pdb=" O ASP A 505 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ILE A 513 " --> pdb=" O GLN A 509 " (cutoff:3.500A) Processing helix chain 'A' and resid 546 through 555 Processing helix chain 'A' and resid 581 through 595 removed outlier: 3.704A pdb=" N LYS A 593 " --> pdb=" O LYS A 589 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THR A 594 " --> pdb=" O ASP A 590 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU A 595 " --> pdb=" O SER A 591 " (cutoff:3.500A) Processing helix chain 'A' and resid 599 through 603 Processing helix chain 'A' and resid 757 through 764 Processing helix chain 'A' and resid 794 through 801 removed outlier: 3.653A pdb=" N ILE A 801 " --> pdb=" O ALA A 797 " (cutoff:3.500A) Processing helix chain 'A' and resid 829 through 831 No H-bonds generated for 'chain 'A' and resid 829 through 831' Processing helix chain 'A' and resid 843 through 845 No H-bonds generated for 'chain 'A' and resid 843 through 845' 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 Processing helix chain 'B' and resid 425 through 429 removed outlier: 3.729A pdb=" N ILE B 429 " --> pdb=" O GLU B 426 " (cutoff:3.500A) Processing helix chain 'B' and resid 463 through 472 Processing helix chain 'B' and resid 503 through 513 removed outlier: 4.480A pdb=" N SER B 508 " --> pdb=" O SER B 504 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N GLN B 509 " --> pdb=" O ASP B 505 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ILE B 513 " --> pdb=" O GLN B 509 " (cutoff:3.500A) Processing helix chain 'B' and resid 546 through 555 Processing helix chain 'B' and resid 581 through 595 removed outlier: 3.704A pdb=" N LYS B 593 " --> pdb=" O LYS B 589 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N THR B 594 " --> pdb=" O ASP B 590 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU B 595 " --> pdb=" O SER B 591 " (cutoff:3.500A) Processing helix chain 'B' and resid 599 through 603 Processing helix chain 'B' and resid 757 through 764 Processing helix chain 'B' and resid 794 through 801 removed outlier: 3.654A pdb=" N ILE B 801 " --> pdb=" O ALA B 797 " (cutoff:3.500A) Processing helix chain 'B' and resid 829 through 831 No H-bonds generated for 'chain 'B' and resid 829 through 831' Processing helix chain 'B' and resid 843 through 845 No H-bonds generated for 'chain 'B' and resid 843 through 845' 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 Processing helix chain 'C' and resid 425 through 429 removed outlier: 3.730A pdb=" N ILE C 429 " --> pdb=" O GLU C 426 " (cutoff:3.500A) Processing helix chain 'C' and resid 463 through 472 Processing helix chain 'C' and resid 503 through 513 removed outlier: 4.480A pdb=" N SER C 508 " --> pdb=" O SER C 504 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N GLN C 509 " --> pdb=" O ASP C 505 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ILE C 513 " --> pdb=" O GLN C 509 " (cutoff:3.500A) Processing helix chain 'C' and resid 546 through 555 Processing helix chain 'C' and resid 581 through 595 removed outlier: 3.704A pdb=" N LYS C 593 " --> pdb=" O LYS C 589 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N THR C 594 " --> pdb=" O ASP C 590 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU C 595 " --> pdb=" O SER C 591 " (cutoff:3.500A) Processing helix chain 'C' and resid 599 through 603 Processing helix chain 'C' and resid 757 through 764 Processing helix chain 'C' and resid 794 through 801 removed outlier: 3.653A pdb=" N ILE C 801 " --> pdb=" O ALA C 797 " (cutoff:3.500A) Processing helix chain 'C' and resid 829 through 831 No H-bonds generated for 'chain 'C' and resid 829 through 831' Processing helix chain 'C' and resid 843 through 845 No H-bonds generated for 'chain 'C' and resid 843 through 845' 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 Processing helix chain 'D' and resid 425 through 429 removed outlier: 3.730A pdb=" N ILE D 429 " --> pdb=" O GLU D 426 " (cutoff:3.500A) Processing helix chain 'D' and resid 463 through 472 Processing helix chain 'D' and resid 503 through 513 removed outlier: 4.481A pdb=" N SER D 508 " --> pdb=" O SER D 504 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N GLN D 509 " --> pdb=" O ASP D 505 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ILE D 513 " --> pdb=" O GLN D 509 " (cutoff:3.500A) Processing helix chain 'D' and resid 546 through 555 Processing helix chain 'D' and resid 581 through 595 removed outlier: 3.704A pdb=" N LYS D 593 " --> pdb=" O LYS D 589 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THR D 594 " --> pdb=" O ASP D 590 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU D 595 " --> pdb=" O SER D 591 " (cutoff:3.500A) Processing helix chain 'D' and resid 599 through 603 Processing helix chain 'D' and resid 757 through 764 Processing helix chain 'D' and resid 794 through 801 removed outlier: 3.653A pdb=" N ILE D 801 " --> pdb=" O ALA D 797 " (cutoff:3.500A) Processing helix chain 'D' and resid 829 through 831 No H-bonds generated for 'chain 'D' and resid 829 through 831' Processing helix chain 'D' and resid 843 through 845 No H-bonds generated for 'chain 'D' and resid 843 through 845' 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 Processing helix chain 'E' and resid 425 through 429 removed outlier: 3.729A pdb=" N ILE E 429 " --> pdb=" O GLU E 426 " (cutoff:3.500A) Processing helix chain 'E' and resid 463 through 472 Processing helix chain 'E' and resid 503 through 513 removed outlier: 4.481A pdb=" N SER E 508 " --> pdb=" O SER E 504 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N GLN E 509 " --> pdb=" O ASP E 505 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ILE E 513 " --> pdb=" O GLN E 509 " (cutoff:3.500A) Processing helix chain 'E' and resid 546 through 555 Processing helix chain 'E' and resid 581 through 595 removed outlier: 3.704A pdb=" N LYS E 593 " --> pdb=" O LYS E 589 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N THR E 594 " --> pdb=" O ASP E 590 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU E 595 " --> pdb=" O SER E 591 " (cutoff:3.500A) Processing helix chain 'E' and resid 599 through 603 Processing helix chain 'E' and resid 757 through 764 Processing helix chain 'E' and resid 794 through 801 removed outlier: 3.654A pdb=" N ILE E 801 " --> pdb=" O ALA E 797 " (cutoff:3.500A) Processing helix chain 'E' and resid 829 through 831 No H-bonds generated for 'chain 'E' and resid 829 through 831' Processing helix chain 'E' and resid 843 through 845 No H-bonds generated for 'chain 'E' and resid 843 through 845' Processing helix chain 'F' and resid 227 through 234 Processing helix chain 'F' and resid 246 through 250 removed outlier: 3.500A pdb=" N ALA F 250 " --> pdb=" O ASP F 247 " (cutoff:3.500A) Processing helix chain 'F' and resid 272 through 279 Processing helix chain 'F' and resid 286 through 291 Processing helix chain 'F' and resid 425 through 429 removed outlier: 3.730A pdb=" N ILE F 429 " --> pdb=" O GLU F 426 " (cutoff:3.500A) Processing helix chain 'F' and resid 463 through 472 Processing helix chain 'F' and resid 503 through 513 removed outlier: 4.480A pdb=" N SER F 508 " --> pdb=" O SER F 504 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N GLN F 509 " --> pdb=" O ASP F 505 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ILE F 513 " --> pdb=" O GLN F 509 " (cutoff:3.500A) Processing helix chain 'F' and resid 546 through 555 Processing helix chain 'F' and resid 581 through 595 removed outlier: 3.704A pdb=" N LYS F 593 " --> pdb=" O LYS F 589 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N THR F 594 " --> pdb=" O ASP F 590 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU F 595 " --> pdb=" O SER F 591 " (cutoff:3.500A) Processing helix chain 'F' and resid 599 through 603 Processing helix chain 'F' and resid 757 through 764 Processing helix chain 'F' and resid 794 through 801 removed outlier: 3.653A pdb=" N ILE F 801 " --> pdb=" O ALA F 797 " (cutoff:3.500A) Processing helix chain 'F' and resid 829 through 831 No H-bonds generated for 'chain 'F' and resid 829 through 831' Processing helix chain 'F' and resid 843 through 845 No H-bonds generated for 'chain 'F' and resid 843 through 845' 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 Processing helix chain 'G' and resid 425 through 429 removed outlier: 3.730A pdb=" N ILE G 429 " --> pdb=" O GLU G 426 " (cutoff:3.500A) Processing helix chain 'G' and resid 463 through 472 Processing helix chain 'G' and resid 503 through 513 removed outlier: 4.480A pdb=" N SER G 508 " --> pdb=" O SER G 504 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N GLN G 509 " --> pdb=" O ASP G 505 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ILE G 513 " --> pdb=" O GLN G 509 " (cutoff:3.500A) Processing helix chain 'G' and resid 546 through 555 Processing helix chain 'G' and resid 581 through 595 removed outlier: 3.704A pdb=" N LYS G 593 " --> pdb=" O LYS G 589 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N THR G 594 " --> pdb=" O ASP G 590 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU G 595 " --> pdb=" O SER G 591 " (cutoff:3.500A) Processing helix chain 'G' and resid 599 through 603 Processing helix chain 'G' and resid 757 through 764 Processing helix chain 'G' and resid 794 through 801 removed outlier: 3.653A pdb=" N ILE G 801 " --> pdb=" O ALA G 797 " (cutoff:3.500A) Processing helix chain 'G' and resid 829 through 831 No H-bonds generated for 'chain 'G' and resid 829 through 831' Processing helix chain 'G' and resid 843 through 845 No H-bonds generated for 'chain 'G' and resid 843 through 845' Processing helix chain 'H' and resid 227 through 234 Processing helix chain 'H' and resid 272 through 279 Processing helix chain 'H' and resid 286 through 291 Processing helix chain 'H' and resid 332 through 337 Processing helix chain 'H' and resid 463 through 472 removed outlier: 3.501A pdb=" N ASP H 471 " --> pdb=" O LEU H 467 " (cutoff:3.500A) Processing helix chain 'H' and resid 503 through 513 removed outlier: 4.451A pdb=" N SER H 508 " --> pdb=" O SER H 504 " (cutoff:3.500A) removed outlier: 5.194A pdb=" N GLN H 509 " --> pdb=" O ASP H 505 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ILE H 513 " --> pdb=" O GLN H 509 " (cutoff:3.500A) Processing helix chain 'H' and resid 546 through 556 Processing helix chain 'H' and resid 582 through 595 removed outlier: 3.628A pdb=" N LYS H 593 " --> pdb=" O LYS H 589 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N THR H 594 " --> pdb=" O ASP H 590 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LEU H 595 " --> pdb=" O SER H 591 " (cutoff:3.500A) Processing helix chain 'H' and resid 599 through 603 Processing helix chain 'H' and resid 757 through 764 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 'H' and resid 843 through 845 No H-bonds generated for 'chain 'H' and resid 843 through 845' Processing helix chain 'I' and resid 227 through 234 Processing helix chain 'I' and resid 272 through 279 Processing helix chain 'I' and resid 286 through 291 Processing helix chain 'I' and resid 332 through 337 Processing helix chain 'I' and resid 463 through 472 Processing helix chain 'I' and resid 503 through 513 removed outlier: 4.451A pdb=" N SER I 508 " --> pdb=" O SER I 504 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N GLN I 509 " --> pdb=" O ASP I 505 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ILE I 513 " --> pdb=" O GLN I 509 " (cutoff:3.500A) Processing helix chain 'I' and resid 546 through 556 Processing helix chain 'I' and resid 582 through 595 removed outlier: 3.629A pdb=" N LYS I 593 " --> pdb=" O LYS I 589 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N THR I 594 " --> pdb=" O ASP I 590 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU I 595 " --> pdb=" O SER I 591 " (cutoff:3.500A) Processing helix chain 'I' and resid 599 through 603 Processing helix chain 'I' and resid 757 through 764 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 'I' and resid 843 through 845 No H-bonds generated for 'chain 'I' and resid 843 through 845' Processing helix chain 'J' and resid 227 through 234 Processing helix chain 'J' and resid 272 through 279 Processing helix chain 'J' and resid 286 through 291 Processing helix chain 'J' and resid 332 through 337 Processing helix chain 'J' and resid 463 through 472 removed outlier: 3.501A pdb=" N ASP J 471 " --> pdb=" O LEU J 467 " (cutoff:3.500A) Processing helix chain 'J' and resid 503 through 513 removed outlier: 4.452A pdb=" N SER J 508 " --> pdb=" O SER J 504 " (cutoff:3.500A) removed outlier: 5.193A pdb=" N GLN J 509 " --> pdb=" O ASP J 505 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ILE J 513 " --> pdb=" O GLN J 509 " (cutoff:3.500A) Processing helix chain 'J' and resid 546 through 556 Processing helix chain 'J' and resid 582 through 595 removed outlier: 3.629A pdb=" N LYS J 593 " --> pdb=" O LYS J 589 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N THR J 594 " --> pdb=" O ASP J 590 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LEU J 595 " --> pdb=" O SER J 591 " (cutoff:3.500A) Processing helix chain 'J' and resid 599 through 603 Processing helix chain 'J' and resid 757 through 764 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 'J' and resid 843 through 845 No H-bonds generated for 'chain 'J' and resid 843 through 845' Processing helix chain 'K' and resid 227 through 234 Processing helix chain 'K' and resid 272 through 279 Processing helix chain 'K' and resid 286 through 291 Processing helix chain 'K' and resid 332 through 337 Processing helix chain 'K' and resid 463 through 472 removed outlier: 3.501A pdb=" N ASP K 471 " --> pdb=" O LEU K 467 " (cutoff:3.500A) Processing helix chain 'K' and resid 503 through 513 removed outlier: 4.451A pdb=" N SER K 508 " --> pdb=" O SER K 504 " (cutoff:3.500A) removed outlier: 5.194A pdb=" N GLN K 509 " --> pdb=" O ASP K 505 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ILE K 513 " --> pdb=" O GLN K 509 " (cutoff:3.500A) Processing helix chain 'K' and resid 546 through 556 Processing helix chain 'K' and resid 582 through 595 removed outlier: 3.629A pdb=" N LYS K 593 " --> pdb=" O LYS K 589 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N THR K 594 " --> pdb=" O ASP K 590 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LEU K 595 " --> pdb=" O SER K 591 " (cutoff:3.500A) Processing helix chain 'K' and resid 599 through 603 Processing helix chain 'K' and resid 757 through 764 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 'K' and resid 843 through 845 No H-bonds generated for 'chain 'K' and resid 843 through 845' Processing helix chain 'L' and resid 227 through 234 Processing helix chain 'L' and resid 272 through 279 Processing helix chain 'L' and resid 286 through 291 Processing helix chain 'L' and resid 332 through 337 Processing helix chain 'L' and resid 463 through 472 removed outlier: 3.501A pdb=" N ASP L 471 " --> pdb=" O LEU L 467 " (cutoff:3.500A) Processing helix chain 'L' and resid 503 through 513 removed outlier: 4.452A pdb=" N SER L 508 " --> pdb=" O SER L 504 " (cutoff:3.500A) removed outlier: 5.194A pdb=" N GLN L 509 " --> pdb=" O ASP L 505 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ILE L 513 " --> pdb=" O GLN L 509 " (cutoff:3.500A) Processing helix chain 'L' and resid 546 through 556 Processing helix chain 'L' and resid 582 through 595 removed outlier: 3.629A pdb=" N LYS L 593 " --> pdb=" O LYS L 589 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N THR L 594 " --> pdb=" O ASP L 590 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LEU L 595 " --> pdb=" O SER L 591 " (cutoff:3.500A) Processing helix chain 'L' and resid 599 through 603 Processing helix chain 'L' and resid 757 through 764 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 'L' and resid 843 through 845 No H-bonds generated for 'chain 'L' and resid 843 through 845' Processing helix chain 'M' and resid 227 through 234 Processing helix chain 'M' and resid 272 through 279 Processing helix chain 'M' and resid 286 through 291 Processing helix chain 'M' and resid 332 through 337 Processing helix chain 'M' and resid 463 through 472 removed outlier: 3.500A pdb=" N ASP M 471 " --> pdb=" O LEU M 467 " (cutoff:3.500A) Processing helix chain 'M' and resid 503 through 513 removed outlier: 4.451A pdb=" N SER M 508 " --> pdb=" O SER M 504 " (cutoff:3.500A) removed outlier: 5.193A pdb=" N GLN M 509 " --> pdb=" O ASP M 505 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ILE M 513 " --> pdb=" O GLN M 509 " (cutoff:3.500A) Processing helix chain 'M' and resid 546 through 556 Processing helix chain 'M' and resid 582 through 595 removed outlier: 3.629A pdb=" N LYS M 593 " --> pdb=" O LYS M 589 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N THR M 594 " --> pdb=" O ASP M 590 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LEU M 595 " --> pdb=" O SER M 591 " (cutoff:3.500A) Processing helix chain 'M' and resid 599 through 603 Processing helix chain 'M' and resid 757 through 764 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 'M' and resid 843 through 845 No H-bonds generated for 'chain 'M' and resid 843 through 845' Processing helix chain 'N' and resid 227 through 234 Processing helix chain 'N' and resid 272 through 279 Processing helix chain 'N' and resid 286 through 291 Processing helix chain 'N' and resid 332 through 337 Processing helix chain 'N' and resid 463 through 472 removed outlier: 3.501A pdb=" N ASP N 471 " --> pdb=" O LEU N 467 " (cutoff:3.500A) Processing helix chain 'N' and resid 503 through 513 removed outlier: 4.452A pdb=" N SER N 508 " --> pdb=" O SER N 504 " (cutoff:3.500A) removed outlier: 5.194A pdb=" N GLN N 509 " --> pdb=" O ASP N 505 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ILE N 513 " --> pdb=" O GLN N 509 " (cutoff:3.500A) Processing helix chain 'N' and resid 546 through 556 Processing helix chain 'N' and resid 582 through 595 removed outlier: 3.629A pdb=" N LYS N 593 " --> pdb=" O LYS N 589 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N THR N 594 " --> pdb=" O ASP N 590 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU N 595 " --> pdb=" O SER N 591 " (cutoff:3.500A) Processing helix chain 'N' and resid 599 through 603 Processing helix chain 'N' and resid 757 through 764 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 'N' and resid 843 through 845 No H-bonds generated for 'chain 'N' and resid 843 through 845' Processing sheet with id=AA1, first strand: chain 'A' and resid 235 through 238 Processing sheet with id=AA2, first strand: chain 'A' and resid 300 through 311 removed outlier: 6.780A pdb=" N ASN A 392 " --> pdb=" O GLU A 305 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N LEU A 307 " --> pdb=" O ASN A 390 " (cutoff:3.500A) removed outlier: 6.312A pdb=" N ASN A 390 " --> pdb=" O LEU A 307 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N ILE A 309 " --> pdb=" O TYR A 388 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N TYR A 388 " --> pdb=" O ILE A 309 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 438 through 439 removed outlier: 3.879A pdb=" N ALA A 387 " --> pdb=" O ILE A 462 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 313 through 345 removed outlier: 3.521A pdb=" N GLY A 344 " --> pdb=" O THR A 350 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLY B 344 " --> pdb=" O THR B 350 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLY C 344 " --> pdb=" O THR C 350 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLY D 344 " --> pdb=" O THR D 350 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLY E 344 " --> pdb=" O THR E 350 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLY F 344 " --> pdb=" O THR F 350 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLY G 344 " --> pdb=" O THR G 350 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 418 through 423 removed outlier: 6.654A pdb=" N LEU A 412 " --> pdb=" O LEU A 419 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N THR A 421 " --> pdb=" O THR A 410 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N THR A 410 " --> pdb=" O THR A 421 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N LYS A 423 " --> pdb=" O PRO A 408 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N TYR A 404 " --> pdb=" O ASN A 432 " (cutoff:3.500A) removed outlier: 6.790A pdb=" N ASN A 432 " --> pdb=" O TYR A 404 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 418 through 423 removed outlier: 6.654A pdb=" N LEU A 412 " --> pdb=" O LEU A 419 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N THR A 421 " --> pdb=" O THR A 410 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N THR A 410 " --> pdb=" O THR A 421 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N LYS A 423 " --> pdb=" O PRO A 408 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N LYS A 405 " --> pdb=" O GLY A 485 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N GLY A 485 " --> pdb=" O LYS A 405 " (cutoff:3.500A) removed outlier: 6.284A pdb=" N THR A 407 " --> pdb=" O VAL A 483 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N VAL A 483 " --> pdb=" O THR A 407 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N THR A 409 " --> pdb=" O THR A 481 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 489 through 490 Processing sheet with id=AA8, first strand: chain 'A' and resid 526 through 531 removed outlier: 9.210A pdb=" N ILE A 611 " --> pdb=" O SER A 514 " (cutoff:3.500A) removed outlier: 6.494A pdb=" N SER A 516 " --> pdb=" O ILE A 611 " (cutoff:3.500A) removed outlier: 7.932A pdb=" N ILE A 613 " --> pdb=" O SER A 516 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N ILE A 518 " --> pdb=" O ILE A 613 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 558 through 559 Processing sheet with id=AB1, first strand: chain 'A' and resid 618 through 620 removed outlier: 5.499A pdb=" N LEU A 733 " --> pdb=" O LYS A 676 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N LYS A 676 " --> pdb=" O LEU A 733 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ASN A 735 " --> pdb=" O TYR A 674 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N TYR A 674 " --> pdb=" O ASN A 735 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N THR A 705 " --> pdb=" O SER A 675 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 618 through 620 removed outlier: 5.499A pdb=" N LEU A 733 " --> pdb=" O LYS A 676 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N LYS A 676 " --> pdb=" O LEU A 733 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ASN A 735 " --> pdb=" O TYR A 674 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N TYR A 674 " --> pdb=" O ASN A 735 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 655 through 658 removed outlier: 3.600A pdb=" N ASP A 696 " --> pdb=" O VAL A 686 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ILE A 688 " --> pdb=" O LYS A 694 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 768 through 773 removed outlier: 6.285A pdb=" N PHE A 769 " --> pdb=" O MET A 786 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N MET A 786 " --> pdb=" O PHE A 769 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N ASP A 771 " --> pdb=" O ASN A 784 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 815 through 821 removed outlier: 6.269A pdb=" N VAL A 806 " --> pdb=" O ILE A 818 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N THR A 820 " --> pdb=" O TYR A 804 " (cutoff:3.500A) removed outlier: 6.459A pdb=" N TYR A 804 " --> pdb=" O THR A 820 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N LYS A 803 " --> pdb=" O ILE A 863 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N LEU A 858 " --> pdb=" O SER A 874 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N SER A 874 " --> pdb=" O LEU A 858 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N ILE A 860 " --> pdb=" O VAL A 872 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 826 through 827 Processing sheet with id=AB7, first strand: chain 'B' and resid 235 through 238 Processing sheet with id=AB8, first strand: chain 'B' and resid 300 through 311 removed outlier: 6.781A pdb=" N ASN B 392 " --> pdb=" O GLU B 305 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N LEU B 307 " --> pdb=" O ASN B 390 " (cutoff:3.500A) removed outlier: 6.312A pdb=" N ASN B 390 " --> pdb=" O LEU B 307 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N ILE B 309 " --> pdb=" O TYR B 388 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N TYR B 388 " --> pdb=" O ILE B 309 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 438 through 439 removed outlier: 3.878A pdb=" N ALA B 387 " --> pdb=" O ILE B 462 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 418 through 423 removed outlier: 6.654A pdb=" N LEU B 412 " --> pdb=" O LEU B 419 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N THR B 421 " --> pdb=" O THR B 410 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N THR B 410 " --> pdb=" O THR B 421 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N LYS B 423 " --> pdb=" O PRO B 408 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N TYR B 404 " --> pdb=" O ASN B 432 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N ASN B 432 " --> pdb=" O TYR B 404 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 418 through 423 removed outlier: 6.654A pdb=" N LEU B 412 " --> pdb=" O LEU B 419 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N THR B 421 " --> pdb=" O THR B 410 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N THR B 410 " --> pdb=" O THR B 421 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N LYS B 423 " --> pdb=" O PRO B 408 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N LYS B 405 " --> pdb=" O GLY B 485 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N GLY B 485 " --> pdb=" O LYS B 405 " (cutoff:3.500A) removed outlier: 6.284A pdb=" N THR B 407 " --> pdb=" O VAL B 483 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N VAL B 483 " --> pdb=" O THR B 407 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N THR B 409 " --> pdb=" O THR B 481 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 489 through 490 Processing sheet with id=AC4, first strand: chain 'B' and resid 526 through 531 removed outlier: 9.209A pdb=" N ILE B 611 " --> pdb=" O SER B 514 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N SER B 516 " --> pdb=" O ILE B 611 " (cutoff:3.500A) removed outlier: 7.931A pdb=" N ILE B 613 " --> pdb=" O SER B 516 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N ILE B 518 " --> pdb=" O ILE B 613 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 558 through 559 Processing sheet with id=AC6, first strand: chain 'B' and resid 618 through 620 removed outlier: 5.500A pdb=" N LEU B 733 " --> pdb=" O LYS B 676 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N LYS B 676 " --> pdb=" O LEU B 733 " (cutoff:3.500A) removed outlier: 5.480A pdb=" N ASN B 735 " --> pdb=" O TYR B 674 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N TYR B 674 " --> pdb=" O ASN B 735 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N THR B 705 " --> pdb=" O SER B 675 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 618 through 620 removed outlier: 5.500A pdb=" N LEU B 733 " --> pdb=" O LYS B 676 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N LYS B 676 " --> pdb=" O LEU B 733 " (cutoff:3.500A) removed outlier: 5.480A pdb=" N ASN B 735 " --> pdb=" O TYR B 674 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N TYR B 674 " --> pdb=" O ASN B 735 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 655 through 658 removed outlier: 3.599A pdb=" N ASP B 696 " --> pdb=" O VAL B 686 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ILE B 688 " --> pdb=" O LYS B 694 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 768 through 773 removed outlier: 6.284A pdb=" N PHE B 769 " --> pdb=" O MET B 786 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N MET B 786 " --> pdb=" O PHE B 769 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N ASP B 771 " --> pdb=" O ASN B 784 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 815 through 821 removed outlier: 6.269A pdb=" N VAL B 806 " --> pdb=" O ILE B 818 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THR B 820 " --> pdb=" O TYR B 804 " (cutoff:3.500A) removed outlier: 6.460A pdb=" N TYR B 804 " --> pdb=" O THR B 820 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N LYS B 803 " --> pdb=" O ILE B 863 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N LEU B 858 " --> pdb=" O SER B 874 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N SER B 874 " --> pdb=" O LEU B 858 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N ILE B 860 " --> pdb=" O VAL B 872 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 826 through 827 Processing sheet with id=AD3, first strand: chain 'C' and resid 235 through 238 Processing sheet with id=AD4, first strand: chain 'C' and resid 300 through 311 removed outlier: 6.780A pdb=" N ASN C 392 " --> pdb=" O GLU C 305 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N LEU C 307 " --> pdb=" O ASN C 390 " (cutoff:3.500A) removed outlier: 6.312A pdb=" N ASN C 390 " --> pdb=" O LEU C 307 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N ILE C 309 " --> pdb=" O TYR C 388 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N TYR C 388 " --> pdb=" O ILE C 309 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'C' and resid 438 through 439 removed outlier: 3.878A pdb=" N ALA C 387 " --> pdb=" O ILE C 462 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'C' and resid 418 through 423 removed outlier: 6.654A pdb=" N LEU C 412 " --> pdb=" O LEU C 419 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N THR C 421 " --> pdb=" O THR C 410 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N THR C 410 " --> pdb=" O THR C 421 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N LYS C 423 " --> pdb=" O PRO C 408 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N TYR C 404 " --> pdb=" O ASN C 432 " (cutoff:3.500A) removed outlier: 6.790A pdb=" N ASN C 432 " --> pdb=" O TYR C 404 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'C' and resid 418 through 423 removed outlier: 6.654A pdb=" N LEU C 412 " --> pdb=" O LEU C 419 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N THR C 421 " --> pdb=" O THR C 410 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N THR C 410 " --> pdb=" O THR C 421 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N LYS C 423 " --> pdb=" O PRO C 408 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N LYS C 405 " --> pdb=" O GLY C 485 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N GLY C 485 " --> pdb=" O LYS C 405 " (cutoff:3.500A) removed outlier: 6.284A pdb=" N THR C 407 " --> pdb=" O VAL C 483 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N VAL C 483 " --> pdb=" O THR C 407 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N THR C 409 " --> pdb=" O THR C 481 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'C' and resid 489 through 490 Processing sheet with id=AD9, first strand: chain 'C' and resid 526 through 531 removed outlier: 9.209A pdb=" N ILE C 611 " --> pdb=" O SER C 514 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N SER C 516 " --> pdb=" O ILE C 611 " (cutoff:3.500A) removed outlier: 7.931A pdb=" N ILE C 613 " --> pdb=" O SER C 516 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N ILE C 518 " --> pdb=" O ILE C 613 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'C' and resid 558 through 559 Processing sheet with id=AE2, first strand: chain 'C' and resid 618 through 620 removed outlier: 5.500A pdb=" N LEU C 733 " --> pdb=" O LYS C 676 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N LYS C 676 " --> pdb=" O LEU C 733 " (cutoff:3.500A) removed outlier: 5.480A pdb=" N ASN C 735 " --> pdb=" O TYR C 674 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N TYR C 674 " --> pdb=" O ASN C 735 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N THR C 705 " --> pdb=" O SER C 675 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 618 through 620 removed outlier: 5.500A pdb=" N LEU C 733 " --> pdb=" O LYS C 676 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N LYS C 676 " --> pdb=" O LEU C 733 " (cutoff:3.500A) removed outlier: 5.480A pdb=" N ASN C 735 " --> pdb=" O TYR C 674 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N TYR C 674 " --> pdb=" O ASN C 735 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 655 through 658 removed outlier: 3.599A pdb=" N ASP C 696 " --> pdb=" O VAL C 686 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE C 688 " --> pdb=" O LYS C 694 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'C' and resid 768 through 773 removed outlier: 6.285A pdb=" N PHE C 769 " --> pdb=" O MET C 786 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N MET C 786 " --> pdb=" O PHE C 769 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N ASP C 771 " --> pdb=" O ASN C 784 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'C' and resid 815 through 821 removed outlier: 6.269A pdb=" N VAL C 806 " --> pdb=" O ILE C 818 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N THR C 820 " --> pdb=" O TYR C 804 " (cutoff:3.500A) removed outlier: 6.459A pdb=" N TYR C 804 " --> pdb=" O THR C 820 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N LYS C 803 " --> pdb=" O ILE C 863 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N LEU C 858 " --> pdb=" O SER C 874 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N SER C 874 " --> pdb=" O LEU C 858 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N ILE C 860 " --> pdb=" O VAL C 872 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'C' and resid 826 through 827 Processing sheet with id=AE8, first strand: chain 'D' and resid 235 through 238 Processing sheet with id=AE9, first strand: chain 'D' and resid 300 through 311 removed outlier: 6.781A pdb=" N ASN D 392 " --> pdb=" O GLU D 305 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N LEU D 307 " --> pdb=" O ASN D 390 " (cutoff:3.500A) removed outlier: 6.313A pdb=" N ASN D 390 " --> pdb=" O LEU D 307 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N ILE D 309 " --> pdb=" O TYR D 388 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N TYR D 388 " --> pdb=" O ILE D 309 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'D' and resid 438 through 439 removed outlier: 3.879A pdb=" N ALA D 387 " --> pdb=" O ILE D 462 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'D' and resid 418 through 423 removed outlier: 6.654A pdb=" N LEU D 412 " --> pdb=" O LEU D 419 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N THR D 421 " --> pdb=" O THR D 410 " (cutoff:3.500A) removed outlier: 6.210A pdb=" N THR D 410 " --> pdb=" O THR D 421 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N LYS D 423 " --> pdb=" O PRO D 408 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N TYR D 404 " --> pdb=" O ASN D 432 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N ASN D 432 " --> pdb=" O TYR D 404 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'D' and resid 418 through 423 removed outlier: 6.654A pdb=" N LEU D 412 " --> pdb=" O LEU D 419 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N THR D 421 " --> pdb=" O THR D 410 " (cutoff:3.500A) removed outlier: 6.210A pdb=" N THR D 410 " --> pdb=" O THR D 421 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N LYS D 423 " --> pdb=" O PRO D 408 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N LYS D 405 " --> pdb=" O GLY D 485 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N GLY D 485 " --> pdb=" O LYS D 405 " (cutoff:3.500A) removed outlier: 6.284A pdb=" N THR D 407 " --> pdb=" O VAL D 483 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N VAL D 483 " --> pdb=" O THR D 407 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N THR D 409 " --> pdb=" O THR D 481 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'D' and resid 489 through 490 Processing sheet with id=AF5, first strand: chain 'D' and resid 526 through 531 removed outlier: 9.209A pdb=" N ILE D 611 " --> pdb=" O SER D 514 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N SER D 516 " --> pdb=" O ILE D 611 " (cutoff:3.500A) removed outlier: 7.931A pdb=" N ILE D 613 " --> pdb=" O SER D 516 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N ILE D 518 " --> pdb=" O ILE D 613 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'D' and resid 558 through 559 Processing sheet with id=AF7, first strand: chain 'D' and resid 618 through 620 removed outlier: 5.500A pdb=" N LEU D 733 " --> pdb=" O LYS D 676 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N LYS D 676 " --> pdb=" O LEU D 733 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ASN D 735 " --> pdb=" O TYR D 674 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N TYR D 674 " --> pdb=" O ASN D 735 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N THR D 705 " --> pdb=" O SER D 675 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'D' and resid 618 through 620 removed outlier: 5.500A pdb=" N LEU D 733 " --> pdb=" O LYS D 676 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N LYS D 676 " --> pdb=" O LEU D 733 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ASN D 735 " --> pdb=" O TYR D 674 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N TYR D 674 " --> pdb=" O ASN D 735 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'D' and resid 655 through 658 removed outlier: 3.600A pdb=" N ASP D 696 " --> pdb=" O VAL D 686 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ILE D 688 " --> pdb=" O LYS D 694 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'D' and resid 768 through 773 removed outlier: 6.285A pdb=" N PHE D 769 " --> pdb=" O MET D 786 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N MET D 786 " --> pdb=" O PHE D 769 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N ASP D 771 " --> pdb=" O ASN D 784 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'D' and resid 815 through 821 removed outlier: 6.268A pdb=" N VAL D 806 " --> pdb=" O ILE D 818 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N THR D 820 " --> pdb=" O TYR D 804 " (cutoff:3.500A) removed outlier: 6.458A pdb=" N TYR D 804 " --> pdb=" O THR D 820 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N LYS D 803 " --> pdb=" O ILE D 863 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N LEU D 858 " --> pdb=" O SER D 874 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N SER D 874 " --> pdb=" O LEU D 858 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N ILE D 860 " --> pdb=" O VAL D 872 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'D' and resid 826 through 827 Processing sheet with id=AG4, first strand: chain 'E' and resid 235 through 238 Processing sheet with id=AG5, first strand: chain 'E' and resid 300 through 311 removed outlier: 6.781A pdb=" N ASN E 392 " --> pdb=" O GLU E 305 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N LEU E 307 " --> pdb=" O ASN E 390 " (cutoff:3.500A) removed outlier: 6.313A pdb=" N ASN E 390 " --> pdb=" O LEU E 307 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N ILE E 309 " --> pdb=" O TYR E 388 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N TYR E 388 " --> pdb=" O ILE E 309 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'E' and resid 438 through 439 removed outlier: 3.878A pdb=" N ALA E 387 " --> pdb=" O ILE E 462 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'E' and resid 418 through 423 removed outlier: 6.654A pdb=" N LEU E 412 " --> pdb=" O LEU E 419 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N THR E 421 " --> pdb=" O THR E 410 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N THR E 410 " --> pdb=" O THR E 421 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N LYS E 423 " --> pdb=" O PRO E 408 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N TYR E 404 " --> pdb=" O ASN E 432 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N ASN E 432 " --> pdb=" O TYR E 404 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'E' and resid 418 through 423 removed outlier: 6.654A pdb=" N LEU E 412 " --> pdb=" O LEU E 419 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N THR E 421 " --> pdb=" O THR E 410 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N THR E 410 " --> pdb=" O THR E 421 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N LYS E 423 " --> pdb=" O PRO E 408 " (cutoff:3.500A) removed outlier: 6.914A pdb=" N LYS E 405 " --> pdb=" O GLY E 485 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N GLY E 485 " --> pdb=" O LYS E 405 " (cutoff:3.500A) removed outlier: 6.284A pdb=" N THR E 407 " --> pdb=" O VAL E 483 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N VAL E 483 " --> pdb=" O THR E 407 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N THR E 409 " --> pdb=" O THR E 481 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'E' and resid 489 through 490 Processing sheet with id=AH1, first strand: chain 'E' and resid 526 through 531 removed outlier: 9.211A pdb=" N ILE E 611 " --> pdb=" O SER E 514 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N SER E 516 " --> pdb=" O ILE E 611 " (cutoff:3.500A) removed outlier: 7.931A pdb=" N ILE E 613 " --> pdb=" O SER E 516 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N ILE E 518 " --> pdb=" O ILE E 613 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'E' and resid 558 through 559 Processing sheet with id=AH3, first strand: chain 'E' and resid 618 through 620 removed outlier: 5.499A pdb=" N LEU E 733 " --> pdb=" O LYS E 676 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N LYS E 676 " --> pdb=" O LEU E 733 " (cutoff:3.500A) removed outlier: 5.480A pdb=" N ASN E 735 " --> pdb=" O TYR E 674 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N TYR E 674 " --> pdb=" O ASN E 735 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N THR E 705 " --> pdb=" O SER E 675 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'E' and resid 618 through 620 removed outlier: 5.499A pdb=" N LEU E 733 " --> pdb=" O LYS E 676 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N LYS E 676 " --> pdb=" O LEU E 733 " (cutoff:3.500A) removed outlier: 5.480A pdb=" N ASN E 735 " --> pdb=" O TYR E 674 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N TYR E 674 " --> pdb=" O ASN E 735 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'E' and resid 655 through 658 removed outlier: 3.600A pdb=" N ASP E 696 " --> pdb=" O VAL E 686 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ILE E 688 " --> pdb=" O LYS E 694 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'E' and resid 768 through 773 removed outlier: 6.285A pdb=" N PHE E 769 " --> pdb=" O MET E 786 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N MET E 786 " --> pdb=" O PHE E 769 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N ASP E 771 " --> pdb=" O ASN E 784 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'E' and resid 815 through 821 removed outlier: 6.269A pdb=" N VAL E 806 " --> pdb=" O ILE E 818 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N THR E 820 " --> pdb=" O TYR E 804 " (cutoff:3.500A) removed outlier: 6.459A pdb=" N TYR E 804 " --> pdb=" O THR E 820 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N LYS E 803 " --> pdb=" O ILE E 863 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N LEU E 858 " --> pdb=" O SER E 874 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N SER E 874 " --> pdb=" O LEU E 858 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N ILE E 860 " --> pdb=" O VAL E 872 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'E' and resid 826 through 827 Processing sheet with id=AH9, first strand: chain 'F' and resid 235 through 238 Processing sheet with id=AI1, first strand: chain 'F' and resid 300 through 311 removed outlier: 6.780A pdb=" N ASN F 392 " --> pdb=" O GLU F 305 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N LEU F 307 " --> pdb=" O ASN F 390 " (cutoff:3.500A) removed outlier: 6.312A pdb=" N ASN F 390 " --> pdb=" O LEU F 307 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N ILE F 309 " --> pdb=" O TYR F 388 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N TYR F 388 " --> pdb=" O ILE F 309 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'F' and resid 438 through 439 removed outlier: 3.878A pdb=" N ALA F 387 " --> pdb=" O ILE F 462 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'F' and resid 418 through 423 removed outlier: 6.654A pdb=" N LEU F 412 " --> pdb=" O LEU F 419 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N THR F 421 " --> pdb=" O THR F 410 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N THR F 410 " --> pdb=" O THR F 421 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N LYS F 423 " --> pdb=" O PRO F 408 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N TYR F 404 " --> pdb=" O ASN F 432 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N ASN F 432 " --> pdb=" O TYR F 404 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'F' and resid 418 through 423 removed outlier: 6.654A pdb=" N LEU F 412 " --> pdb=" O LEU F 419 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N THR F 421 " --> pdb=" O THR F 410 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N THR F 410 " --> pdb=" O THR F 421 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N LYS F 423 " --> pdb=" O PRO F 408 " (cutoff:3.500A) removed outlier: 6.914A pdb=" N LYS F 405 " --> pdb=" O GLY F 485 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N GLY F 485 " --> pdb=" O LYS F 405 " (cutoff:3.500A) removed outlier: 6.284A pdb=" N THR F 407 " --> pdb=" O VAL F 483 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N VAL F 483 " --> pdb=" O THR F 407 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N THR F 409 " --> pdb=" O THR F 481 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'F' and resid 489 through 490 Processing sheet with id=AI6, first strand: chain 'F' and resid 526 through 531 removed outlier: 9.210A pdb=" N ILE F 611 " --> pdb=" O SER F 514 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N SER F 516 " --> pdb=" O ILE F 611 " (cutoff:3.500A) removed outlier: 7.931A pdb=" N ILE F 613 " --> pdb=" O SER F 516 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N ILE F 518 " --> pdb=" O ILE F 613 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'F' and resid 558 through 559 Processing sheet with id=AI8, first strand: chain 'F' and resid 618 through 620 removed outlier: 5.499A pdb=" N LEU F 733 " --> pdb=" O LYS F 676 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N LYS F 676 " --> pdb=" O LEU F 733 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ASN F 735 " --> pdb=" O TYR F 674 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N TYR F 674 " --> pdb=" O ASN F 735 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N THR F 705 " --> pdb=" O SER F 675 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'F' and resid 618 through 620 removed outlier: 5.499A pdb=" N LEU F 733 " --> pdb=" O LYS F 676 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N LYS F 676 " --> pdb=" O LEU F 733 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ASN F 735 " --> pdb=" O TYR F 674 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N TYR F 674 " --> pdb=" O ASN F 735 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'F' and resid 655 through 658 removed outlier: 3.599A pdb=" N ASP F 696 " --> pdb=" O VAL F 686 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ILE F 688 " --> pdb=" O LYS F 694 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'F' and resid 768 through 773 removed outlier: 6.284A pdb=" N PHE F 769 " --> pdb=" O MET F 786 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N MET F 786 " --> pdb=" O PHE F 769 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N ASP F 771 " --> pdb=" O ASN F 784 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'F' and resid 815 through 821 removed outlier: 6.269A pdb=" N VAL F 806 " --> pdb=" O ILE F 818 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THR F 820 " --> pdb=" O TYR F 804 " (cutoff:3.500A) removed outlier: 6.459A pdb=" N TYR F 804 " --> pdb=" O THR F 820 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N LYS F 803 " --> pdb=" O ILE F 863 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N LEU F 858 " --> pdb=" O SER F 874 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N SER F 874 " --> pdb=" O LEU F 858 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N ILE F 860 " --> pdb=" O VAL F 872 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'F' and resid 826 through 827 Processing sheet with id=AJ5, first strand: chain 'G' and resid 235 through 238 Processing sheet with id=AJ6, first strand: chain 'G' and resid 300 through 311 removed outlier: 6.781A pdb=" N ASN G 392 " --> pdb=" O GLU G 305 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N LEU G 307 " --> pdb=" O ASN G 390 " (cutoff:3.500A) removed outlier: 6.311A pdb=" N ASN G 390 " --> pdb=" O LEU G 307 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N ILE G 309 " --> pdb=" O TYR G 388 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N TYR G 388 " --> pdb=" O ILE G 309 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'G' and resid 438 through 439 removed outlier: 3.878A pdb=" N ALA G 387 " --> pdb=" O ILE G 462 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'G' and resid 418 through 423 removed outlier: 6.654A pdb=" N LEU G 412 " --> pdb=" O LEU G 419 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N THR G 421 " --> pdb=" O THR G 410 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N THR G 410 " --> pdb=" O THR G 421 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N LYS G 423 " --> pdb=" O PRO G 408 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N TYR G 404 " --> pdb=" O ASN G 432 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N ASN G 432 " --> pdb=" O TYR G 404 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'G' and resid 418 through 423 removed outlier: 6.654A pdb=" N LEU G 412 " --> pdb=" O LEU G 419 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N THR G 421 " --> pdb=" O THR G 410 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N THR G 410 " --> pdb=" O THR G 421 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N LYS G 423 " --> pdb=" O PRO G 408 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N LYS G 405 " --> pdb=" O GLY G 485 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N GLY G 485 " --> pdb=" O LYS G 405 " (cutoff:3.500A) removed outlier: 6.284A pdb=" N THR G 407 " --> pdb=" O VAL G 483 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N VAL G 483 " --> pdb=" O THR G 407 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N THR G 409 " --> pdb=" O THR G 481 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'G' and resid 489 through 490 Processing sheet with id=AK2, first strand: chain 'G' and resid 526 through 531 removed outlier: 9.210A pdb=" N ILE G 611 " --> pdb=" O SER G 514 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N SER G 516 " --> pdb=" O ILE G 611 " (cutoff:3.500A) removed outlier: 7.931A pdb=" N ILE G 613 " --> pdb=" O SER G 516 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N ILE G 518 " --> pdb=" O ILE G 613 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'G' and resid 558 through 559 Processing sheet with id=AK4, first strand: chain 'G' and resid 618 through 620 removed outlier: 5.499A pdb=" N LEU G 733 " --> pdb=" O LYS G 676 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N LYS G 676 " --> pdb=" O LEU G 733 " (cutoff:3.500A) removed outlier: 5.480A pdb=" N ASN G 735 " --> pdb=" O TYR G 674 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N TYR G 674 " --> pdb=" O ASN G 735 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N THR G 705 " --> pdb=" O SER G 675 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'G' and resid 618 through 620 removed outlier: 5.499A pdb=" N LEU G 733 " --> pdb=" O LYS G 676 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N LYS G 676 " --> pdb=" O LEU G 733 " (cutoff:3.500A) removed outlier: 5.480A pdb=" N ASN G 735 " --> pdb=" O TYR G 674 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N TYR G 674 " --> pdb=" O ASN G 735 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'G' and resid 655 through 658 removed outlier: 3.599A pdb=" N ASP G 696 " --> pdb=" O VAL G 686 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ILE G 688 " --> pdb=" O LYS G 694 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'G' and resid 768 through 773 removed outlier: 6.284A pdb=" N PHE G 769 " --> pdb=" O MET G 786 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N MET G 786 " --> pdb=" O PHE G 769 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N ASP G 771 " --> pdb=" O ASN G 784 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'G' and resid 815 through 821 removed outlier: 6.268A pdb=" N VAL G 806 " --> pdb=" O ILE G 818 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THR G 820 " --> pdb=" O TYR G 804 " (cutoff:3.500A) removed outlier: 6.459A pdb=" N TYR G 804 " --> pdb=" O THR G 820 " (cutoff:3.500A) removed outlier: 5.035A pdb=" N LYS G 803 " --> pdb=" O ILE G 863 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N LEU G 858 " --> pdb=" O SER G 874 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N SER G 874 " --> pdb=" O LEU G 858 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N ILE G 860 " --> pdb=" O VAL G 872 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'G' and resid 826 through 827 Processing sheet with id=AL1, first strand: chain 'H' and resid 235 through 237 Processing sheet with id=AL2, first strand: chain 'H' and resid 418 through 423 removed outlier: 3.731A pdb=" N SER H 420 " --> pdb=" O LEU H 412 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N LYS H 405 " --> pdb=" O ASN H 486 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N ASN H 486 " --> pdb=" O LYS H 405 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLN H 482 " --> pdb=" O THR H 409 " (cutoff:3.500A) removed outlier: 6.978A pdb=" N ASN H 411 " --> pdb=" O THR H 480 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N THR H 480 " --> pdb=" O ASN H 411 " (cutoff:3.500A) removed outlier: 7.320A pdb=" N VAL H 413 " --> pdb=" O LEU H 478 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N LEU H 478 " --> pdb=" O VAL H 413 " (cutoff:3.500A) removed outlier: 5.400A pdb=" N GLU H 305 " --> pdb=" O THR H 327 " (cutoff:3.500A) removed outlier: 7.814A pdb=" N ASN H 329 " --> pdb=" O GLY H 303 " (cutoff:3.500A) removed outlier: 8.827A pdb=" N GLY H 303 " --> pdb=" O ASN H 329 " (cutoff:3.500A) removed outlier: 5.636A pdb=" N VAL H 302 " --> pdb=" O TYR H 396 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N TYR H 396 " --> pdb=" O VAL H 302 " (cutoff:3.500A) removed outlier: 5.456A pdb=" N MET H 304 " --> pdb=" O ARG H 394 " (cutoff:3.500A) removed outlier: 6.579A pdb=" N ARG H 394 " --> pdb=" O MET H 304 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'H' and resid 438 through 439 removed outlier: 3.529A pdb=" N ILE H 460 " --> pdb=" O ILE H 389 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'H' and resid 351 through 354 removed outlier: 3.678A pdb=" N GLU H 577 " --> pdb=" O LYS H 614 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ASP H 581 " --> pdb=" O ASN H 610 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N ASN H 610 " --> pdb=" O ASP H 581 " (cutoff:3.500A) removed outlier: 9.316A pdb=" N ILE H 611 " --> pdb=" O SER H 514 " (cutoff:3.500A) removed outlier: 6.412A pdb=" N SER H 516 " --> pdb=" O ILE H 611 " (cutoff:3.500A) removed outlier: 8.001A pdb=" N ILE H 613 " --> pdb=" O SER H 516 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N ILE H 518 " --> pdb=" O ILE H 613 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'H' and resid 489 through 490 Processing sheet with id=AL6, first strand: chain 'H' and resid 618 through 620 removed outlier: 4.290A pdb=" N LEU H 736 " --> pdb=" O SER H 672 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N SER H 672 " --> pdb=" O LEU H 736 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N ILE H 738 " --> pdb=" O VAL H 670 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N VAL H 670 " --> pdb=" O ILE H 738 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N GLU H 740 " --> pdb=" O ARG H 668 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N ARG H 668 " --> pdb=" O GLU H 740 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'H' and resid 618 through 620 removed outlier: 4.290A pdb=" N LEU H 736 " --> pdb=" O SER H 672 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N SER H 672 " --> pdb=" O LEU H 736 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N ILE H 738 " --> pdb=" O VAL H 670 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N VAL H 670 " --> pdb=" O ILE H 738 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N GLU H 740 " --> pdb=" O ARG H 668 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N ARG H 668 " --> pdb=" O GLU H 740 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'H' and resid 657 through 658 Processing sheet with id=AL9, first strand: chain 'H' and resid 768 through 773 removed outlier: 6.137A pdb=" N ASN H 773 " --> pdb=" O ILE H 783 " (cutoff:3.500A) removed outlier: 5.468A pdb=" N ILE H 783 " --> pdb=" O ASN H 773 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'H' and resid 815 through 820 removed outlier: 6.430A pdb=" N VAL H 806 " --> pdb=" O ILE H 818 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N THR H 820 " --> pdb=" O TYR H 804 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N TYR H 804 " --> pdb=" O THR H 820 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N LYS H 803 " --> pdb=" O ILE H 863 " (cutoff:3.500A) removed outlier: 5.905A pdb=" N ILE H 863 " --> pdb=" O LYS H 803 " (cutoff:3.500A) removed outlier: 6.864A pdb=" N ILE H 860 " --> pdb=" O VAL H 872 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'H' and resid 826 through 827 Processing sheet with id=AM3, first strand: chain 'I' and resid 235 through 237 Processing sheet with id=AM4, first strand: chain 'I' and resid 418 through 423 removed outlier: 3.731A pdb=" N SER I 420 " --> pdb=" O LEU I 412 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N LYS I 405 " --> pdb=" O ASN I 486 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N ASN I 486 " --> pdb=" O LYS I 405 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLN I 482 " --> pdb=" O THR I 409 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N ASN I 411 " --> pdb=" O THR I 480 " (cutoff:3.500A) removed outlier: 5.695A pdb=" N THR I 480 " --> pdb=" O ASN I 411 " (cutoff:3.500A) removed outlier: 7.320A pdb=" N VAL I 413 " --> pdb=" O LEU I 478 " (cutoff:3.500A) removed outlier: 5.589A pdb=" N LEU I 478 " --> pdb=" O VAL I 413 " (cutoff:3.500A) removed outlier: 5.400A pdb=" N GLU I 305 " --> pdb=" O THR I 327 " (cutoff:3.500A) removed outlier: 7.814A pdb=" N ASN I 329 " --> pdb=" O GLY I 303 " (cutoff:3.500A) removed outlier: 8.827A pdb=" N GLY I 303 " --> pdb=" O ASN I 329 " (cutoff:3.500A) removed outlier: 5.636A pdb=" N VAL I 302 " --> pdb=" O TYR I 396 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N TYR I 396 " --> pdb=" O VAL I 302 " (cutoff:3.500A) removed outlier: 5.456A pdb=" N MET I 304 " --> pdb=" O ARG I 394 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N ARG I 394 " --> pdb=" O MET I 304 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'I' and resid 438 through 439 removed outlier: 3.529A pdb=" N ILE I 460 " --> pdb=" O ILE I 389 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'I' and resid 351 through 354 removed outlier: 3.678A pdb=" N GLU I 577 " --> pdb=" O LYS I 614 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ASP I 581 " --> pdb=" O ASN I 610 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N ASN I 610 " --> pdb=" O ASP I 581 " (cutoff:3.500A) removed outlier: 9.317A pdb=" N ILE I 611 " --> pdb=" O SER I 514 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N SER I 516 " --> pdb=" O ILE I 611 " (cutoff:3.500A) removed outlier: 8.001A pdb=" N ILE I 613 " --> pdb=" O SER I 516 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N ILE I 518 " --> pdb=" O ILE I 613 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'I' and resid 489 through 490 Processing sheet with id=AM8, first strand: chain 'I' and resid 618 through 620 removed outlier: 4.290A pdb=" N LEU I 736 " --> pdb=" O SER I 672 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N SER I 672 " --> pdb=" O LEU I 736 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N ILE I 738 " --> pdb=" O VAL I 670 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N VAL I 670 " --> pdb=" O ILE I 738 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N GLU I 740 " --> pdb=" O ARG I 668 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N ARG I 668 " --> pdb=" O GLU I 740 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'I' and resid 618 through 620 removed outlier: 4.290A pdb=" N LEU I 736 " --> pdb=" O SER I 672 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N SER I 672 " --> pdb=" O LEU I 736 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N ILE I 738 " --> pdb=" O VAL I 670 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N VAL I 670 " --> pdb=" O ILE I 738 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N GLU I 740 " --> pdb=" O ARG I 668 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N ARG I 668 " --> pdb=" O GLU I 740 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'I' and resid 657 through 658 Processing sheet with id=AN2, first strand: chain 'I' and resid 768 through 773 removed outlier: 6.137A pdb=" N ASN I 773 " --> pdb=" O ILE I 783 " (cutoff:3.500A) removed outlier: 5.468A pdb=" N ILE I 783 " --> pdb=" O ASN I 773 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'I' and resid 815 through 820 removed outlier: 6.431A pdb=" N VAL I 806 " --> pdb=" O ILE I 818 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N THR I 820 " --> pdb=" O TYR I 804 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N TYR I 804 " --> pdb=" O THR I 820 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N LYS I 803 " --> pdb=" O ILE I 863 " (cutoff:3.500A) removed outlier: 5.905A pdb=" N ILE I 863 " --> pdb=" O LYS I 803 " (cutoff:3.500A) removed outlier: 6.864A pdb=" N ILE I 860 " --> pdb=" O VAL I 872 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'I' and resid 826 through 827 Processing sheet with id=AN5, first strand: chain 'J' and resid 235 through 237 Processing sheet with id=AN6, first strand: chain 'J' and resid 418 through 423 removed outlier: 3.731A pdb=" N SER J 420 " --> pdb=" O LEU J 412 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N LYS J 405 " --> pdb=" O ASN J 486 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N ASN J 486 " --> pdb=" O LYS J 405 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N GLN J 482 " --> pdb=" O THR J 409 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N ASN J 411 " --> pdb=" O THR J 480 " (cutoff:3.500A) removed outlier: 5.695A pdb=" N THR J 480 " --> pdb=" O ASN J 411 " (cutoff:3.500A) removed outlier: 7.321A pdb=" N VAL J 413 " --> pdb=" O LEU J 478 " (cutoff:3.500A) removed outlier: 5.588A pdb=" N LEU J 478 " --> pdb=" O VAL J 413 " (cutoff:3.500A) removed outlier: 5.401A pdb=" N GLU J 305 " --> pdb=" O THR J 327 " (cutoff:3.500A) removed outlier: 7.814A pdb=" N ASN J 329 " --> pdb=" O GLY J 303 " (cutoff:3.500A) removed outlier: 8.827A pdb=" N GLY J 303 " --> pdb=" O ASN J 329 " (cutoff:3.500A) removed outlier: 5.636A pdb=" N VAL J 302 " --> pdb=" O TYR J 396 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N TYR J 396 " --> pdb=" O VAL J 302 " (cutoff:3.500A) removed outlier: 5.455A pdb=" N MET J 304 " --> pdb=" O ARG J 394 " (cutoff:3.500A) removed outlier: 6.579A pdb=" N ARG J 394 " --> pdb=" O MET J 304 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'J' and resid 438 through 439 removed outlier: 3.529A pdb=" N ILE J 460 " --> pdb=" O ILE J 389 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'J' and resid 351 through 354 removed outlier: 3.678A pdb=" N GLU J 577 " --> pdb=" O LYS J 614 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ASP J 581 " --> pdb=" O ASN J 610 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N ASN J 610 " --> pdb=" O ASP J 581 " (cutoff:3.500A) removed outlier: 9.316A pdb=" N ILE J 611 " --> pdb=" O SER J 514 " (cutoff:3.500A) removed outlier: 6.412A pdb=" N SER J 516 " --> pdb=" O ILE J 611 " (cutoff:3.500A) removed outlier: 8.002A pdb=" N ILE J 613 " --> pdb=" O SER J 516 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N ILE J 518 " --> pdb=" O ILE J 613 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'J' and resid 489 through 490 Processing sheet with id=AO1, first strand: chain 'J' and resid 618 through 620 removed outlier: 4.290A pdb=" N LEU J 736 " --> pdb=" O SER J 672 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N SER J 672 " --> pdb=" O LEU J 736 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N ILE J 738 " --> pdb=" O VAL J 670 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N VAL J 670 " --> pdb=" O ILE J 738 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N GLU J 740 " --> pdb=" O ARG J 668 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N ARG J 668 " --> pdb=" O GLU J 740 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'J' and resid 618 through 620 removed outlier: 4.290A pdb=" N LEU J 736 " --> pdb=" O SER J 672 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N SER J 672 " --> pdb=" O LEU J 736 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N ILE J 738 " --> pdb=" O VAL J 670 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N VAL J 670 " --> pdb=" O ILE J 738 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N GLU J 740 " --> pdb=" O ARG J 668 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N ARG J 668 " --> pdb=" O GLU J 740 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'J' and resid 657 through 658 Processing sheet with id=AO4, first strand: chain 'J' and resid 768 through 773 removed outlier: 6.136A pdb=" N ASN J 773 " --> pdb=" O ILE J 783 " (cutoff:3.500A) removed outlier: 5.468A pdb=" N ILE J 783 " --> pdb=" O ASN J 773 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'J' and resid 815 through 820 removed outlier: 6.430A pdb=" N VAL J 806 " --> pdb=" O ILE J 818 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N THR J 820 " --> pdb=" O TYR J 804 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N TYR J 804 " --> pdb=" O THR J 820 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N LYS J 803 " --> pdb=" O ILE J 863 " (cutoff:3.500A) removed outlier: 5.905A pdb=" N ILE J 863 " --> pdb=" O LYS J 803 " (cutoff:3.500A) removed outlier: 6.863A pdb=" N ILE J 860 " --> pdb=" O VAL J 872 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'J' and resid 826 through 827 Processing sheet with id=AO7, first strand: chain 'K' and resid 235 through 237 Processing sheet with id=AO8, first strand: chain 'K' and resid 418 through 423 removed outlier: 3.731A pdb=" N SER K 420 " --> pdb=" O LEU K 412 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N LYS K 405 " --> pdb=" O ASN K 486 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N ASN K 486 " --> pdb=" O LYS K 405 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLN K 482 " --> pdb=" O THR K 409 " (cutoff:3.500A) removed outlier: 6.978A pdb=" N ASN K 411 " --> pdb=" O THR K 480 " (cutoff:3.500A) removed outlier: 5.695A pdb=" N THR K 480 " --> pdb=" O ASN K 411 " (cutoff:3.500A) removed outlier: 7.321A pdb=" N VAL K 413 " --> pdb=" O LEU K 478 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N LEU K 478 " --> pdb=" O VAL K 413 " (cutoff:3.500A) removed outlier: 5.400A pdb=" N GLU K 305 " --> pdb=" O THR K 327 " (cutoff:3.500A) removed outlier: 7.814A pdb=" N ASN K 329 " --> pdb=" O GLY K 303 " (cutoff:3.500A) removed outlier: 8.827A pdb=" N GLY K 303 " --> pdb=" O ASN K 329 " (cutoff:3.500A) removed outlier: 5.636A pdb=" N VAL K 302 " --> pdb=" O TYR K 396 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N TYR K 396 " --> pdb=" O VAL K 302 " (cutoff:3.500A) removed outlier: 5.456A pdb=" N MET K 304 " --> pdb=" O ARG K 394 " (cutoff:3.500A) removed outlier: 6.579A pdb=" N ARG K 394 " --> pdb=" O MET K 304 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'K' and resid 438 through 439 removed outlier: 3.529A pdb=" N ILE K 460 " --> pdb=" O ILE K 389 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'K' and resid 351 through 354 removed outlier: 3.678A pdb=" N GLU K 577 " --> pdb=" O LYS K 614 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ASP K 581 " --> pdb=" O ASN K 610 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N ASN K 610 " --> pdb=" O ASP K 581 " (cutoff:3.500A) removed outlier: 9.316A pdb=" N ILE K 611 " --> pdb=" O SER K 514 " (cutoff:3.500A) removed outlier: 6.412A pdb=" N SER K 516 " --> pdb=" O ILE K 611 " (cutoff:3.500A) removed outlier: 8.001A pdb=" N ILE K 613 " --> pdb=" O SER K 516 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N ILE K 518 " --> pdb=" O ILE K 613 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'K' and resid 489 through 490 Processing sheet with id=AP3, first strand: chain 'K' and resid 618 through 620 removed outlier: 4.290A pdb=" N LEU K 736 " --> pdb=" O SER K 672 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N SER K 672 " --> pdb=" O LEU K 736 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N ILE K 738 " --> pdb=" O VAL K 670 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N VAL K 670 " --> pdb=" O ILE K 738 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N GLU K 740 " --> pdb=" O ARG K 668 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N ARG K 668 " --> pdb=" O GLU K 740 " (cutoff:3.500A) Processing sheet with id=AP4, first strand: chain 'K' and resid 618 through 620 removed outlier: 4.290A pdb=" N LEU K 736 " --> pdb=" O SER K 672 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N SER K 672 " --> pdb=" O LEU K 736 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N ILE K 738 " --> pdb=" O VAL K 670 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N VAL K 670 " --> pdb=" O ILE K 738 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N GLU K 740 " --> pdb=" O ARG K 668 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N ARG K 668 " --> pdb=" O GLU K 740 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'K' and resid 657 through 658 Processing sheet with id=AP6, first strand: chain 'K' and resid 768 through 773 removed outlier: 6.137A pdb=" N ASN K 773 " --> pdb=" O ILE K 783 " (cutoff:3.500A) removed outlier: 5.467A pdb=" N ILE K 783 " --> pdb=" O ASN K 773 " (cutoff:3.500A) Processing sheet with id=AP7, first strand: chain 'K' and resid 815 through 820 removed outlier: 6.430A pdb=" N VAL K 806 " --> pdb=" O ILE K 818 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N THR K 820 " --> pdb=" O TYR K 804 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N TYR K 804 " --> pdb=" O THR K 820 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N LYS K 803 " --> pdb=" O ILE K 863 " (cutoff:3.500A) removed outlier: 5.905A pdb=" N ILE K 863 " --> pdb=" O LYS K 803 " (cutoff:3.500A) removed outlier: 6.863A pdb=" N ILE K 860 " --> pdb=" O VAL K 872 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'K' and resid 826 through 827 Processing sheet with id=AP9, first strand: chain 'L' and resid 235 through 237 Processing sheet with id=AQ1, first strand: chain 'L' and resid 418 through 423 removed outlier: 3.731A pdb=" N SER L 420 " --> pdb=" O LEU L 412 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N LYS L 405 " --> pdb=" O ASN L 486 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N ASN L 486 " --> pdb=" O LYS L 405 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLN L 482 " --> pdb=" O THR L 409 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N ASN L 411 " --> pdb=" O THR L 480 " (cutoff:3.500A) removed outlier: 5.695A pdb=" N THR L 480 " --> pdb=" O ASN L 411 " (cutoff:3.500A) removed outlier: 7.320A pdb=" N VAL L 413 " --> pdb=" O LEU L 478 " (cutoff:3.500A) removed outlier: 5.588A pdb=" N LEU L 478 " --> pdb=" O VAL L 413 " (cutoff:3.500A) removed outlier: 5.400A pdb=" N GLU L 305 " --> pdb=" O THR L 327 " (cutoff:3.500A) removed outlier: 7.814A pdb=" N ASN L 329 " --> pdb=" O GLY L 303 " (cutoff:3.500A) removed outlier: 8.828A pdb=" N GLY L 303 " --> pdb=" O ASN L 329 " (cutoff:3.500A) removed outlier: 5.636A pdb=" N VAL L 302 " --> pdb=" O TYR L 396 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N TYR L 396 " --> pdb=" O VAL L 302 " (cutoff:3.500A) removed outlier: 5.456A pdb=" N MET L 304 " --> pdb=" O ARG L 394 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N ARG L 394 " --> pdb=" O MET L 304 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain 'L' and resid 438 through 439 removed outlier: 3.529A pdb=" N ILE L 460 " --> pdb=" O ILE L 389 " (cutoff:3.500A) Processing sheet with id=AQ3, first strand: chain 'L' and resid 351 through 354 removed outlier: 3.677A pdb=" N GLU L 577 " --> pdb=" O LYS L 614 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ASP L 581 " --> pdb=" O ASN L 610 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N ASN L 610 " --> pdb=" O ASP L 581 " (cutoff:3.500A) removed outlier: 9.317A pdb=" N ILE L 611 " --> pdb=" O SER L 514 " (cutoff:3.500A) removed outlier: 6.412A pdb=" N SER L 516 " --> pdb=" O ILE L 611 " (cutoff:3.500A) removed outlier: 8.001A pdb=" N ILE L 613 " --> pdb=" O SER L 516 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N ILE L 518 " --> pdb=" O ILE L 613 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 'L' and resid 489 through 490 Processing sheet with id=AQ5, first strand: chain 'L' and resid 618 through 620 removed outlier: 4.290A pdb=" N LEU L 736 " --> pdb=" O SER L 672 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N SER L 672 " --> pdb=" O LEU L 736 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N ILE L 738 " --> pdb=" O VAL L 670 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N VAL L 670 " --> pdb=" O ILE L 738 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N GLU L 740 " --> pdb=" O ARG L 668 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N ARG L 668 " --> pdb=" O GLU L 740 " (cutoff:3.500A) Processing sheet with id=AQ6, first strand: chain 'L' and resid 618 through 620 removed outlier: 4.290A pdb=" N LEU L 736 " --> pdb=" O SER L 672 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N SER L 672 " --> pdb=" O LEU L 736 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N ILE L 738 " --> pdb=" O VAL L 670 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N VAL L 670 " --> pdb=" O ILE L 738 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N GLU L 740 " --> pdb=" O ARG L 668 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N ARG L 668 " --> pdb=" O GLU L 740 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain 'L' and resid 657 through 658 Processing sheet with id=AQ8, first strand: chain 'L' and resid 768 through 773 removed outlier: 6.137A pdb=" N ASN L 773 " --> pdb=" O ILE L 783 " (cutoff:3.500A) removed outlier: 5.468A pdb=" N ILE L 783 " --> pdb=" O ASN L 773 " (cutoff:3.500A) Processing sheet with id=AQ9, first strand: chain 'L' and resid 815 through 820 removed outlier: 6.430A pdb=" N VAL L 806 " --> pdb=" O ILE L 818 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N THR L 820 " --> pdb=" O TYR L 804 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N TYR L 804 " --> pdb=" O THR L 820 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N LYS L 803 " --> pdb=" O ILE L 863 " (cutoff:3.500A) removed outlier: 5.905A pdb=" N ILE L 863 " --> pdb=" O LYS L 803 " (cutoff:3.500A) removed outlier: 6.864A pdb=" N ILE L 860 " --> pdb=" O VAL L 872 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain 'L' and resid 826 through 827 Processing sheet with id=AR2, first strand: chain 'M' and resid 235 through 237 Processing sheet with id=AR3, first strand: chain 'M' and resid 418 through 423 removed outlier: 3.732A pdb=" N SER M 420 " --> pdb=" O LEU M 412 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N LYS M 405 " --> pdb=" O ASN M 486 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N ASN M 486 " --> pdb=" O LYS M 405 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N GLN M 482 " --> pdb=" O THR M 409 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N ASN M 411 " --> pdb=" O THR M 480 " (cutoff:3.500A) removed outlier: 5.695A pdb=" N THR M 480 " --> pdb=" O ASN M 411 " (cutoff:3.500A) removed outlier: 7.320A pdb=" N VAL M 413 " --> pdb=" O LEU M 478 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N LEU M 478 " --> pdb=" O VAL M 413 " (cutoff:3.500A) removed outlier: 5.401A pdb=" N GLU M 305 " --> pdb=" O THR M 327 " (cutoff:3.500A) removed outlier: 7.814A pdb=" N ASN M 329 " --> pdb=" O GLY M 303 " (cutoff:3.500A) removed outlier: 8.826A pdb=" N GLY M 303 " --> pdb=" O ASN M 329 " (cutoff:3.500A) removed outlier: 5.636A pdb=" N VAL M 302 " --> pdb=" O TYR M 396 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N TYR M 396 " --> pdb=" O VAL M 302 " (cutoff:3.500A) removed outlier: 5.456A pdb=" N MET M 304 " --> pdb=" O ARG M 394 " (cutoff:3.500A) removed outlier: 6.579A pdb=" N ARG M 394 " --> pdb=" O MET M 304 " (cutoff:3.500A) Processing sheet with id=AR4, first strand: chain 'M' and resid 438 through 439 removed outlier: 3.529A pdb=" N ILE M 460 " --> pdb=" O ILE M 389 " (cutoff:3.500A) Processing sheet with id=AR5, first strand: chain 'M' and resid 351 through 354 removed outlier: 3.678A pdb=" N GLU M 577 " --> pdb=" O LYS M 614 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ASP M 581 " --> pdb=" O ASN M 610 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N ASN M 610 " --> pdb=" O ASP M 581 " (cutoff:3.500A) removed outlier: 9.317A pdb=" N ILE M 611 " --> pdb=" O SER M 514 " (cutoff:3.500A) removed outlier: 6.412A pdb=" N SER M 516 " --> pdb=" O ILE M 611 " (cutoff:3.500A) removed outlier: 8.001A pdb=" N ILE M 613 " --> pdb=" O SER M 516 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N ILE M 518 " --> pdb=" O ILE M 613 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain 'M' and resid 489 through 490 Processing sheet with id=AR7, first strand: chain 'M' and resid 618 through 620 removed outlier: 4.291A pdb=" N LEU M 736 " --> pdb=" O SER M 672 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N SER M 672 " --> pdb=" O LEU M 736 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N ILE M 738 " --> pdb=" O VAL M 670 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N VAL M 670 " --> pdb=" O ILE M 738 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N GLU M 740 " --> pdb=" O ARG M 668 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N ARG M 668 " --> pdb=" O GLU M 740 " (cutoff:3.500A) Processing sheet with id=AR8, first strand: chain 'M' and resid 618 through 620 removed outlier: 4.291A pdb=" N LEU M 736 " --> pdb=" O SER M 672 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N SER M 672 " --> pdb=" O LEU M 736 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N ILE M 738 " --> pdb=" O VAL M 670 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N VAL M 670 " --> pdb=" O ILE M 738 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N GLU M 740 " --> pdb=" O ARG M 668 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N ARG M 668 " --> pdb=" O GLU M 740 " (cutoff:3.500A) Processing sheet with id=AR9, first strand: chain 'M' and resid 657 through 658 Processing sheet with id=AS1, first strand: chain 'M' and resid 768 through 773 removed outlier: 6.137A pdb=" N ASN M 773 " --> pdb=" O ILE M 783 " (cutoff:3.500A) removed outlier: 5.467A pdb=" N ILE M 783 " --> pdb=" O ASN M 773 " (cutoff:3.500A) Processing sheet with id=AS2, first strand: chain 'M' and resid 815 through 820 removed outlier: 6.430A pdb=" N VAL M 806 " --> pdb=" O ILE M 818 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N THR M 820 " --> pdb=" O TYR M 804 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N TYR M 804 " --> pdb=" O THR M 820 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N LYS M 803 " --> pdb=" O ILE M 863 " (cutoff:3.500A) removed outlier: 5.905A pdb=" N ILE M 863 " --> pdb=" O LYS M 803 " (cutoff:3.500A) removed outlier: 6.863A pdb=" N ILE M 860 " --> pdb=" O VAL M 872 " (cutoff:3.500A) Processing sheet with id=AS3, first strand: chain 'M' and resid 826 through 827 Processing sheet with id=AS4, first strand: chain 'N' and resid 235 through 237 Processing sheet with id=AS5, first strand: chain 'N' and resid 418 through 423 removed outlier: 3.731A pdb=" N SER N 420 " --> pdb=" O LEU N 412 " (cutoff:3.500A) removed outlier: 5.861A pdb=" N LYS N 405 " --> pdb=" O ASN N 486 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N ASN N 486 " --> pdb=" O LYS N 405 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N GLN N 482 " --> pdb=" O THR N 409 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N ASN N 411 " --> pdb=" O THR N 480 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N THR N 480 " --> pdb=" O ASN N 411 " (cutoff:3.500A) removed outlier: 7.320A pdb=" N VAL N 413 " --> pdb=" O LEU N 478 " (cutoff:3.500A) removed outlier: 5.588A pdb=" N LEU N 478 " --> pdb=" O VAL N 413 " (cutoff:3.500A) removed outlier: 5.401A pdb=" N GLU N 305 " --> pdb=" O THR N 327 " (cutoff:3.500A) removed outlier: 7.815A pdb=" N ASN N 329 " --> pdb=" O GLY N 303 " (cutoff:3.500A) removed outlier: 8.828A pdb=" N GLY N 303 " --> pdb=" O ASN N 329 " (cutoff:3.500A) removed outlier: 5.636A pdb=" N VAL N 302 " --> pdb=" O TYR N 396 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N TYR N 396 " --> pdb=" O VAL N 302 " (cutoff:3.500A) removed outlier: 5.455A pdb=" N MET N 304 " --> pdb=" O ARG N 394 " (cutoff:3.500A) removed outlier: 6.579A pdb=" N ARG N 394 " --> pdb=" O MET N 304 " (cutoff:3.500A) Processing sheet with id=AS6, first strand: chain 'N' and resid 438 through 439 removed outlier: 3.530A pdb=" N ILE N 460 " --> pdb=" O ILE N 389 " (cutoff:3.500A) Processing sheet with id=AS7, first strand: chain 'N' and resid 351 through 354 removed outlier: 3.678A pdb=" N GLU N 577 " --> pdb=" O LYS N 614 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ASP N 581 " --> pdb=" O ASN N 610 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N ASN N 610 " --> pdb=" O ASP N 581 " (cutoff:3.500A) removed outlier: 9.317A pdb=" N ILE N 611 " --> pdb=" O SER N 514 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N SER N 516 " --> pdb=" O ILE N 611 " (cutoff:3.500A) removed outlier: 8.002A pdb=" N ILE N 613 " --> pdb=" O SER N 516 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N ILE N 518 " --> pdb=" O ILE N 613 " (cutoff:3.500A) Processing sheet with id=AS8, first strand: chain 'N' and resid 489 through 490 Processing sheet with id=AS9, first strand: chain 'N' and resid 618 through 620 removed outlier: 4.291A pdb=" N LEU N 736 " --> pdb=" O SER N 672 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N SER N 672 " --> pdb=" O LEU N 736 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N ILE N 738 " --> pdb=" O VAL N 670 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N VAL N 670 " --> pdb=" O ILE N 738 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N GLU N 740 " --> pdb=" O ARG N 668 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N ARG N 668 " --> pdb=" O GLU N 740 " (cutoff:3.500A) Processing sheet with id=AT1, first strand: chain 'N' and resid 618 through 620 removed outlier: 4.291A pdb=" N LEU N 736 " --> pdb=" O SER N 672 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N SER N 672 " --> pdb=" O LEU N 736 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N ILE N 738 " --> pdb=" O VAL N 670 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N VAL N 670 " --> pdb=" O ILE N 738 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N GLU N 740 " --> pdb=" O ARG N 668 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N ARG N 668 " --> pdb=" O GLU N 740 " (cutoff:3.500A) Processing sheet with id=AT2, first strand: chain 'N' and resid 657 through 658 Processing sheet with id=AT3, first strand: chain 'N' and resid 768 through 773 removed outlier: 6.137A pdb=" N ASN N 773 " --> pdb=" O ILE N 783 " (cutoff:3.500A) removed outlier: 5.468A pdb=" N ILE N 783 " --> pdb=" O ASN N 773 " (cutoff:3.500A) Processing sheet with id=AT4, first strand: chain 'N' and resid 815 through 820 removed outlier: 6.431A pdb=" N VAL N 806 " --> pdb=" O ILE N 818 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N THR N 820 " --> pdb=" O TYR N 804 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N TYR N 804 " --> pdb=" O THR N 820 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N LYS N 803 " --> pdb=" O ILE N 863 " (cutoff:3.500A) removed outlier: 5.905A pdb=" N ILE N 863 " --> pdb=" O LYS N 803 " (cutoff:3.500A) removed outlier: 6.864A pdb=" N ILE N 860 " --> pdb=" O VAL N 872 " (cutoff:3.500A) Processing sheet with id=AT5, first strand: chain 'N' and resid 826 through 827 2415 hydrogen bonds defined for protein. 6324 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: 35.63 Time building geometry restraints manager: 23.72 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: 23605 1.33 - 1.45: 9830 1.45 - 1.57: 40359 1.57 - 1.69: 0 1.69 - 1.80: 266 Bond restraints: 74060 Sorted by residual: bond pdb=" CA ASN C 636 " pdb=" CB ASN C 636 " ideal model delta sigma weight residual 1.526 1.565 -0.038 1.53e-02 4.27e+03 6.26e+00 bond pdb=" CA ASN F 636 " pdb=" CB ASN F 636 " ideal model delta sigma weight residual 1.526 1.564 -0.038 1.53e-02 4.27e+03 6.17e+00 bond pdb=" CA ASN B 636 " pdb=" CB ASN B 636 " ideal model delta sigma weight residual 1.526 1.564 -0.038 1.53e-02 4.27e+03 6.06e+00 bond pdb=" CA ASN G 636 " pdb=" CB ASN G 636 " ideal model delta sigma weight residual 1.526 1.564 -0.037 1.53e-02 4.27e+03 5.98e+00 bond pdb=" CA ASN D 636 " pdb=" CB ASN D 636 " ideal model delta sigma weight residual 1.526 1.564 -0.037 1.53e-02 4.27e+03 5.95e+00 ... (remaining 74055 not shown) Histogram of bond angle deviations from ideal: 99.58 - 106.48: 1646 106.48 - 113.38: 40809 113.38 - 120.28: 26274 120.28 - 127.18: 31363 127.18 - 134.08: 442 Bond angle restraints: 100534 Sorted by residual: angle pdb=" C THR G 714 " pdb=" N GLU G 715 " pdb=" CA GLU G 715 " ideal model delta sigma weight residual 121.63 111.54 10.09 1.91e+00 2.74e-01 2.79e+01 angle pdb=" C THR E 714 " pdb=" N GLU E 715 " pdb=" CA GLU E 715 " ideal model delta sigma weight residual 121.63 111.54 10.09 1.91e+00 2.74e-01 2.79e+01 angle pdb=" C THR D 714 " pdb=" N GLU D 715 " pdb=" CA GLU D 715 " ideal model delta sigma weight residual 121.63 111.57 10.06 1.91e+00 2.74e-01 2.77e+01 angle pdb=" C THR C 714 " pdb=" N GLU C 715 " pdb=" CA GLU C 715 " ideal model delta sigma weight residual 121.63 111.57 10.06 1.91e+00 2.74e-01 2.77e+01 angle pdb=" C THR F 714 " pdb=" N GLU F 715 " pdb=" CA GLU F 715 " ideal model delta sigma weight residual 121.63 111.58 10.05 1.91e+00 2.74e-01 2.77e+01 ... (remaining 100529 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.76: 39120 17.76 - 35.51: 3997 35.51 - 53.27: 1305 53.27 - 71.03: 399 71.03 - 88.79: 133 Dihedral angle restraints: 44954 sinusoidal: 17822 harmonic: 27132 Sorted by residual: dihedral pdb=" CA THR F 521 " pdb=" C THR F 521 " pdb=" N GLU F 522 " pdb=" CA GLU F 522 " ideal model delta harmonic sigma weight residual 180.00 144.38 35.62 0 5.00e+00 4.00e-02 5.08e+01 dihedral pdb=" CA THR G 521 " pdb=" C THR G 521 " pdb=" N GLU G 522 " pdb=" CA GLU G 522 " ideal model delta harmonic sigma weight residual 180.00 144.39 35.61 0 5.00e+00 4.00e-02 5.07e+01 dihedral pdb=" CA THR B 521 " pdb=" C THR B 521 " pdb=" N GLU B 522 " pdb=" CA GLU B 522 " ideal model delta harmonic sigma weight residual 180.00 144.43 35.57 0 5.00e+00 4.00e-02 5.06e+01 ... (remaining 44951 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.042: 7150 0.042 - 0.084: 2828 0.084 - 0.125: 1115 0.125 - 0.167: 189 0.167 - 0.209: 30 Chirality restraints: 11312 Sorted by residual: chirality pdb=" CA ASN N 342 " pdb=" N ASN N 342 " pdb=" C ASN N 342 " pdb=" CB ASN N 342 " both_signs ideal model delta sigma weight residual False 2.51 2.30 0.21 2.00e-01 2.50e+01 1.09e+00 chirality pdb=" CA ASN L 342 " pdb=" N ASN L 342 " pdb=" C ASN L 342 " pdb=" CB ASN L 342 " both_signs ideal model delta sigma weight residual False 2.51 2.30 0.21 2.00e-01 2.50e+01 1.07e+00 chirality pdb=" CA ASN J 342 " pdb=" N ASN J 342 " pdb=" C ASN J 342 " pdb=" CB ASN J 342 " both_signs ideal model delta sigma weight residual False 2.51 2.30 0.21 2.00e-01 2.50e+01 1.07e+00 ... (remaining 11309 not shown) Planarity restraints: 13132 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA THR D 521 " -0.013 2.00e-02 2.50e+03 2.64e-02 6.97e+00 pdb=" C THR D 521 " 0.046 2.00e-02 2.50e+03 pdb=" O THR D 521 " -0.018 2.00e-02 2.50e+03 pdb=" N GLU D 522 " -0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA THR C 521 " -0.013 2.00e-02 2.50e+03 2.62e-02 6.86e+00 pdb=" C THR C 521 " 0.045 2.00e-02 2.50e+03 pdb=" O THR C 521 " -0.018 2.00e-02 2.50e+03 pdb=" N GLU C 522 " -0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA THR A 521 " 0.013 2.00e-02 2.50e+03 2.61e-02 6.82e+00 pdb=" C THR A 521 " -0.045 2.00e-02 2.50e+03 pdb=" O THR A 521 " 0.017 2.00e-02 2.50e+03 pdb=" N GLU A 522 " 0.015 2.00e-02 2.50e+03 ... (remaining 13129 not shown) Histogram of nonbonded interaction distances: 2.02 - 2.60: 1195 2.60 - 3.17: 60382 3.17 - 3.75: 106172 3.75 - 4.32: 167088 4.32 - 4.90: 271908 Nonbonded interactions: 606745 Sorted by model distance: nonbonded pdb=" O GLU C 522 " pdb=" ND2 ASN C 523 " model vdw 2.020 2.520 nonbonded pdb=" O GLU E 522 " pdb=" ND2 ASN E 523 " model vdw 2.021 2.520 nonbonded pdb=" O GLU B 522 " pdb=" ND2 ASN B 523 " model vdw 2.021 2.520 nonbonded pdb=" O GLU F 522 " pdb=" ND2 ASN F 523 " model vdw 2.021 2.520 nonbonded pdb=" O GLU D 522 " pdb=" ND2 ASN D 523 " model vdw 2.021 2.520 ... (remaining 606740 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 Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians Ca 42 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. 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: 2.830 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: 0.070 Extract box with map and model: 17.760 Check model and map are aligned: 0.780 Convert atoms to be neutral: 0.460 Process input model: 150.550 Find NCS groups from input model: 4.060 Set up NCS constraints: 0.550 Set refine NCS operators: 0.000 Set scattering table: 0.040 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:11.410 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 188.520 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8681 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 : 0.007 0.055 74060 Z= 0.466 Angle : 0.732 11.273 100534 Z= 0.416 Chirality : 0.051 0.209 11312 Planarity : 0.005 0.049 13132 Dihedral : 17.632 88.786 27622 Min Nonbonded Distance : 2.020 Molprobity Statistics. All-atom Clashscore : 8.84 Ramachandran Plot: Outliers : 0.23 % Allowed : 9.90 % Favored : 89.87 % Rotamer Outliers : 11.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.70 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % 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: -3.69 (0.07), residues: 9212 helix: -2.72 (0.11), residues: 1218 sheet: -1.78 (0.09), residues: 2716 loop : -2.84 (0.07), residues: 5278 *********************** 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 1811 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 920 poor density : 891 time to evaluate : 6.387 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 920 outliers final: 310 residues processed: 1645 average time/residue: 1.1350 time to fit residues: 2637.9340 Evaluate side-chains 905 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 310 poor density : 595 time to evaluate : 6.460 Switching outliers to nearest non-outliers outliers start: 310 outliers final: 289 residues processed: 26 average time/residue: 0.8045 time to fit residues: 41.6608 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 924 random chunks: chunk 780 optimal weight: 9.9990 chunk 700 optimal weight: 5.9990 chunk 388 optimal weight: 1.9990 chunk 239 optimal weight: 0.8980 chunk 472 optimal weight: 10.0000 chunk 374 optimal weight: 3.9990 chunk 724 optimal weight: 0.9980 chunk 280 optimal weight: 4.9990 chunk 440 optimal weight: 0.6980 chunk 539 optimal weight: 5.9990 chunk 839 optimal weight: 10.0000 overall best weight: 1.7184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 363 ASN A 382 ASN A 390 ASN A 392 ASN A 397 ASN A 720 ASN A 735 ASN A 773 ASN A 775 ASN A 834 GLN A 838 ASN A 841 ASN B 265 ASN B 382 ASN B 390 ASN B 392 ASN B 397 ASN B 450 ASN B 586 ASN B 627 ASN B 702 GLN B 720 ASN B 735 ASN B 775 ASN B 834 GLN B 838 ASN B 841 ASN C 265 ASN C 363 ASN C 382 ASN C 390 ASN C 392 ASN C 397 ASN C 450 ASN C 463 ASN C 536 GLN C 627 ASN C 720 ASN C 735 ASN C 775 ASN C 834 GLN C 841 ASN D 382 ASN D 390 ASN D 392 ASN D 397 ASN D 463 ASN D 509 GLN D 627 ASN D 735 ASN D 775 ASN D 834 GLN D 838 ASN D 841 ASN E 265 ASN E 363 ASN E 382 ASN E 390 ASN E 392 ASN E 397 ASN E 463 ASN E 735 ASN E 775 ASN E 834 GLN E 838 ASN E 841 ASN F 363 ASN F 382 ASN F 390 ASN F 392 ASN F 397 ASN ** F 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 720 ASN F 775 ASN F 834 GLN F 838 ASN F 841 ASN G 382 ASN G 390 ASN G 392 ASN G 397 ASN G 586 ASN ** G 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 735 ASN G 775 ASN G 834 GLN G 838 ASN G 841 ASN H 225 ASN H 335 ASN H 342 ASN H 425 GLN H 463 ASN H 501 ASN H 509 GLN H 586 ASN H 602 ASN H 610 ASN H 702 GLN H 773 ASN H 775 ASN H 827 ASN H 838 ASN I 225 ASN I 314 HIS I 335 ASN I 342 ASN I 425 GLN I 432 ASN I 463 ASN I 475 GLN I 501 ASN I 509 GLN I 586 ASN I 602 ASN I 610 ASN I 773 ASN I 775 ASN I 838 ASN J 225 ASN J 252 GLN J 314 HIS J 335 ASN J 342 ASN J 463 ASN J 475 GLN J 501 ASN J 509 GLN J 586 ASN J 602 ASN J 610 ASN ** J 702 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 759 GLN J 773 ASN J 775 ASN J 827 ASN J 838 ASN K 225 ASN K 314 HIS K 335 ASN K 342 ASN K 432 ASN K 463 ASN K 475 GLN K 501 ASN K 509 GLN K 586 ASN K 602 ASN K 610 ASN K 759 GLN K 773 ASN K 775 ASN K 838 ASN L 225 ASN L 314 HIS L 335 ASN L 342 ASN L 432 ASN L 475 GLN L 501 ASN L 509 GLN L 586 ASN L 602 ASN L 610 ASN L 773 ASN L 775 ASN L 838 ASN M 225 ASN M 314 HIS M 335 ASN M 342 ASN M 432 ASN M 463 ASN M 475 GLN M 501 ASN M 509 GLN M 586 ASN M 602 ASN M 610 ASN M 759 GLN M 773 ASN M 775 ASN M 838 ASN N 225 ASN N 314 HIS N 335 ASN N 342 ASN N 425 GLN N 475 GLN N 501 ASN N 509 GLN N 586 ASN N 602 ASN N 610 ASN N 773 ASN N 775 ASN N 838 ASN Total number of N/Q/H flips: 194 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8655 moved from start: 0.1574 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.050 74060 Z= 0.223 Angle : 0.619 15.968 100534 Z= 0.334 Chirality : 0.047 0.190 11312 Planarity : 0.005 0.069 13132 Dihedral : 5.742 27.559 9996 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 8.74 Ramachandran Plot: Outliers : 0.09 % Allowed : 8.34 % Favored : 91.58 % Rotamer Outliers : 7.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.70 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.68 (0.08), residues: 9212 helix: -1.33 (0.13), residues: 1274 sheet: -0.84 (0.10), residues: 2506 loop : -2.46 (0.07), residues: 5432 *********************** 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 1379 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 640 poor density : 739 time to evaluate : 6.627 Fit side-chains revert: symmetry clash outliers start: 640 outliers final: 374 residues processed: 1300 average time/residue: 1.0998 time to fit residues: 2047.4245 Evaluate side-chains 1002 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 374 poor density : 628 time to evaluate : 6.399 Switching outliers to nearest non-outliers outliers start: 374 outliers final: 352 residues processed: 29 average time/residue: 0.9452 time to fit residues: 49.8939 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 924 random chunks: chunk 466 optimal weight: 7.9990 chunk 260 optimal weight: 7.9990 chunk 698 optimal weight: 0.8980 chunk 571 optimal weight: 20.0000 chunk 231 optimal weight: 5.9990 chunk 840 optimal weight: 3.9990 chunk 908 optimal weight: 8.9990 chunk 748 optimal weight: 0.9980 chunk 833 optimal weight: 20.0000 chunk 286 optimal weight: 0.0060 chunk 674 optimal weight: 8.9990 overall best weight: 2.3800 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 463 ASN A 509 GLN A 720 ASN A 773 ASN B 463 ASN B 586 ASN ** B 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 720 ASN B 780 ASN C 509 GLN D 463 ASN D 780 ASN E 463 ASN E 509 GLN E 780 ASN F 463 ASN F 509 GLN ** F 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 780 ASN G 586 ASN ** G 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 780 ASN ** I 312 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 425 GLN ** J 702 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 759 GLN K 463 ASN K 759 GLN L 759 GLN L 780 ASN M 463 ASN M 759 GLN M 780 ASN N 425 GLN N 780 ASN Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8670 moved from start: 0.1949 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.047 74060 Z= 0.270 Angle : 0.625 15.887 100534 Z= 0.336 Chirality : 0.047 0.190 11312 Planarity : 0.005 0.069 13132 Dihedral : 5.677 27.457 9996 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 8.72 Ramachandran Plot: Outliers : 0.07 % Allowed : 8.56 % Favored : 91.37 % Rotamer Outliers : 7.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.70 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.08 (0.08), residues: 9212 helix: -0.72 (0.14), residues: 1274 sheet: -0.24 (0.10), residues: 2660 loop : -2.27 (0.08), residues: 5278 *********************** 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 1279 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 621 poor density : 658 time to evaluate : 6.443 Fit side-chains revert: symmetry clash outliers start: 621 outliers final: 406 residues processed: 1209 average time/residue: 1.0667 time to fit residues: 1858.0529 Evaluate side-chains 1013 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 406 poor density : 607 time to evaluate : 6.409 Switching outliers to nearest non-outliers outliers start: 406 outliers final: 389 residues processed: 20 average time/residue: 0.7411 time to fit residues: 32.7946 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 924 random chunks: chunk 830 optimal weight: 0.9990 chunk 632 optimal weight: 7.9990 chunk 436 optimal weight: 7.9990 chunk 93 optimal weight: 0.0270 chunk 401 optimal weight: 3.9990 chunk 564 optimal weight: 6.9990 chunk 843 optimal weight: 5.9990 chunk 893 optimal weight: 0.9990 chunk 440 optimal weight: 7.9990 chunk 799 optimal weight: 1.9990 chunk 240 optimal weight: 10.0000 overall best weight: 1.6046 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 265 ASN A 463 ASN A 720 ASN A 773 ASN B 509 GLN B 586 ASN ** B 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 720 ASN ** C 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 265 ASN ** F 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 735 ASN G 265 ASN ** G 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 651 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 759 GLN K 463 ASN K 759 GLN L 759 GLN M 463 ASN M 759 GLN N 425 GLN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8645 moved from start: 0.2224 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.036 74060 Z= 0.200 Angle : 0.586 15.066 100534 Z= 0.312 Chirality : 0.046 0.192 11312 Planarity : 0.004 0.069 13132 Dihedral : 5.403 26.952 9996 Min Nonbonded Distance : 2.117 Molprobity Statistics. All-atom Clashscore : 8.31 Ramachandran Plot: Outliers : 0.05 % Allowed : 7.82 % Favored : 92.13 % Rotamer Outliers : 7.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.70 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.66 (0.08), residues: 9212 helix: -0.14 (0.15), residues: 1225 sheet: 0.08 (0.10), residues: 2639 loop : -2.06 (0.08), residues: 5348 *********************** 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 1286 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 605 poor density : 681 time to evaluate : 6.658 Fit side-chains revert: symmetry clash outliers start: 605 outliers final: 438 residues processed: 1226 average time/residue: 1.0809 time to fit residues: 1916.7880 Evaluate side-chains 1049 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 438 poor density : 611 time to evaluate : 6.474 Switching outliers to nearest non-outliers outliers start: 438 outliers final: 416 residues processed: 23 average time/residue: 0.7198 time to fit residues: 36.1611 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 924 random chunks: chunk 743 optimal weight: 1.9990 chunk 506 optimal weight: 0.0270 chunk 12 optimal weight: 9.9990 chunk 665 optimal weight: 0.9990 chunk 368 optimal weight: 6.9990 chunk 762 optimal weight: 0.9980 chunk 617 optimal weight: 10.0000 chunk 1 optimal weight: 0.8980 chunk 456 optimal weight: 7.9990 chunk 801 optimal weight: 9.9990 chunk 225 optimal weight: 0.0000 overall best weight: 0.5844 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 720 ASN A 773 ASN A 802 GLN B 363 ASN B 463 ASN B 586 ASN B 636 ASN ** B 648 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 720 ASN C 371 ASN ** C 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 265 ASN D 463 ASN ** D 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 648 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 773 ASN E 463 ASN ** E 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 411 ASN F 636 ASN G 411 ASN G 463 ASN ** G 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 314 HIS H 463 ASN H 759 GLN H 780 ASN ** I 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 780 ASN ** J 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 759 GLN K 463 ASN K 759 GLN K 780 ASN M 463 ASN N 425 GLN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8583 moved from start: 0.2618 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.045 74060 Z= 0.134 Angle : 0.540 13.463 100534 Z= 0.287 Chirality : 0.044 0.181 11312 Planarity : 0.004 0.058 13132 Dihedral : 4.903 26.671 9996 Min Nonbonded Distance : 2.150 Molprobity Statistics. All-atom Clashscore : 7.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.63 % Favored : 92.37 % Rotamer Outliers : 6.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.70 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.32 (0.09), residues: 9212 helix: 0.20 (0.16), residues: 1225 sheet: 0.32 (0.10), residues: 2674 loop : -1.88 (0.08), residues: 5313 *********************** 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 1331 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 559 poor density : 772 time to evaluate : 6.514 Fit side-chains revert: symmetry clash outliers start: 559 outliers final: 392 residues processed: 1282 average time/residue: 1.1019 time to fit residues: 2073.0614 Evaluate side-chains 1048 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 392 poor density : 656 time to evaluate : 6.460 Switching outliers to nearest non-outliers outliers start: 392 outliers final: 379 residues processed: 16 average time/residue: 0.7098 time to fit residues: 28.3483 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 924 random chunks: chunk 300 optimal weight: 0.8980 chunk 804 optimal weight: 8.9990 chunk 176 optimal weight: 5.9990 chunk 524 optimal weight: 8.9990 chunk 220 optimal weight: 1.9990 chunk 894 optimal weight: 0.8980 chunk 742 optimal weight: 4.9990 chunk 413 optimal weight: 4.9990 chunk 74 optimal weight: 0.9980 chunk 295 optimal weight: 10.0000 chunk 469 optimal weight: 0.9990 overall best weight: 1.1584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 720 ASN A 773 ASN B 586 ASN B 720 ASN ** C 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 773 ASN D 371 ASN ** D 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 648 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 773 ASN E 636 ASN ** E 648 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 411 ASN ** F 648 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 352 ASN G 411 ASN G 509 GLN ** G 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 463 ASN ** I 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 702 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 780 ASN K 463 ASN M 463 ASN N 425 GLN N 463 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8608 moved from start: 0.2658 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.035 74060 Z= 0.168 Angle : 0.560 14.232 100534 Z= 0.298 Chirality : 0.045 0.194 11312 Planarity : 0.004 0.053 13132 Dihedral : 4.931 26.407 9996 Min Nonbonded Distance : 2.132 Molprobity Statistics. All-atom Clashscore : 7.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.63 % Favored : 92.37 % Rotamer Outliers : 6.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.70 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.18 (0.09), residues: 9212 helix: 0.30 (0.16), residues: 1218 sheet: 0.44 (0.10), residues: 2674 loop : -1.79 (0.08), residues: 5320 *********************** 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 1191 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 503 poor density : 688 time to evaluate : 6.541 Fit side-chains revert: symmetry clash outliers start: 503 outliers final: 416 residues processed: 1135 average time/residue: 1.0873 time to fit residues: 1783.8877 Evaluate side-chains 1054 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 416 poor density : 638 time to evaluate : 6.420 Switching outliers to nearest non-outliers outliers start: 416 outliers final: 390 residues processed: 29 average time/residue: 0.8030 time to fit residues: 45.9150 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 924 random chunks: chunk 861 optimal weight: 0.8980 chunk 100 optimal weight: 8.9990 chunk 509 optimal weight: 6.9990 chunk 652 optimal weight: 8.9990 chunk 505 optimal weight: 5.9990 chunk 752 optimal weight: 7.9990 chunk 499 optimal weight: 20.0000 chunk 890 optimal weight: 4.9990 chunk 557 optimal weight: 0.4980 chunk 542 optimal weight: 9.9990 chunk 411 optimal weight: 3.9990 overall best weight: 3.2786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 720 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 773 ASN A 780 ASN B 586 ASN B 720 ASN ** C 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 773 ASN C 780 ASN D 371 ASN ** D 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 773 ASN E 702 GLN ** G 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 702 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 759 GLN K 463 ASN M 463 ASN N 363 ASN N 425 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8676 moved from start: 0.2471 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.053 74060 Z= 0.344 Angle : 0.654 15.778 100534 Z= 0.350 Chirality : 0.049 0.205 11312 Planarity : 0.004 0.050 13132 Dihedral : 5.589 27.005 9996 Min Nonbonded Distance : 2.047 Molprobity Statistics. All-atom Clashscore : 8.63 Ramachandran Plot: Outliers : 0.08 % Allowed : 8.66 % Favored : 91.26 % Rotamer Outliers : 6.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.70 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.30 (0.08), residues: 9212 helix: 0.03 (0.15), residues: 1204 sheet: 0.44 (0.10), residues: 2660 loop : -1.86 (0.08), residues: 5348 *********************** 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 1190 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 553 poor density : 637 time to evaluate : 6.672 Fit side-chains revert: symmetry clash outliers start: 553 outliers final: 432 residues processed: 1135 average time/residue: 1.0978 time to fit residues: 1799.8697 Evaluate side-chains 1042 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 432 poor density : 610 time to evaluate : 6.580 Switching outliers to nearest non-outliers outliers start: 432 outliers final: 408 residues processed: 27 average time/residue: 0.7552 time to fit residues: 43.6673 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 924 random chunks: chunk 550 optimal weight: 0.8980 chunk 355 optimal weight: 3.9990 chunk 531 optimal weight: 2.9990 chunk 268 optimal weight: 0.9980 chunk 174 optimal weight: 8.9990 chunk 172 optimal weight: 5.9990 chunk 566 optimal weight: 5.9990 chunk 606 optimal weight: 2.9990 chunk 440 optimal weight: 5.9990 chunk 82 optimal weight: 7.9990 chunk 700 optimal weight: 8.9990 overall best weight: 2.3786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 720 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 773 ASN B 720 ASN ** C 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 773 ASN D 371 ASN ** D 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 648 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 773 ASN ** E 648 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 773 ASN ** G 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 759 GLN K 463 ASN M 463 ASN N 425 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8659 moved from start: 0.2559 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.061 74060 Z= 0.266 Angle : 0.621 15.854 100534 Z= 0.331 Chirality : 0.047 0.206 11312 Planarity : 0.004 0.077 13132 Dihedral : 5.465 26.713 9996 Min Nonbonded Distance : 2.099 Molprobity Statistics. All-atom Clashscore : 8.59 Ramachandran Plot: Outliers : 0.07 % Allowed : 7.85 % Favored : 92.09 % Rotamer Outliers : 6.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.70 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.28 (0.09), residues: 9212 helix: 0.06 (0.15), residues: 1211 sheet: 0.43 (0.10), residues: 2646 loop : -1.83 (0.08), residues: 5355 *********************** 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 1114 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 505 poor density : 609 time to evaluate : 6.554 Fit side-chains revert: symmetry clash outliers start: 505 outliers final: 440 residues processed: 1080 average time/residue: 1.1080 time to fit residues: 1738.5990 Evaluate side-chains 1036 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 440 poor density : 596 time to evaluate : 6.482 Switching outliers to nearest non-outliers outliers start: 440 outliers final: 424 residues processed: 20 average time/residue: 0.7921 time to fit residues: 34.7713 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 924 random chunks: chunk 810 optimal weight: 0.9980 chunk 853 optimal weight: 0.6980 chunk 778 optimal weight: 5.9990 chunk 829 optimal weight: 5.9990 chunk 852 optimal weight: 4.9990 chunk 499 optimal weight: 10.0000 chunk 361 optimal weight: 4.9990 chunk 651 optimal weight: 0.0670 chunk 254 optimal weight: 1.9990 chunk 749 optimal weight: 4.9990 chunk 784 optimal weight: 5.9990 overall best weight: 1.7522 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 352 ASN ** A 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 720 ASN A 773 ASN B 720 ASN ** C 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 773 ASN D 371 ASN ** D 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 648 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 773 ASN ** E 648 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 463 ASN ** I 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 759 GLN L 463 ASN M 463 ASN ** M 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 759 GLN N 425 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8643 moved from start: 0.2645 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= 0.217 Angle : 0.602 15.352 100534 Z= 0.319 Chirality : 0.046 0.201 11312 Planarity : 0.004 0.071 13132 Dihedral : 5.306 26.748 9996 Min Nonbonded Distance : 2.105 Molprobity Statistics. All-atom Clashscore : 8.42 Ramachandran Plot: Outliers : 0.02 % Allowed : 7.94 % Favored : 92.04 % Rotamer Outliers : 5.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.70 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.19 (0.09), residues: 9212 helix: 0.15 (0.15), residues: 1218 sheet: 0.46 (0.10), residues: 2688 loop : -1.78 (0.08), residues: 5306 *********************** 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 1102 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 483 poor density : 619 time to evaluate : 6.497 Fit side-chains revert: symmetry clash outliers start: 483 outliers final: 444 residues processed: 1074 average time/residue: 1.1169 time to fit residues: 1748.9171 Evaluate side-chains 1039 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 444 poor density : 595 time to evaluate : 6.440 Switching outliers to nearest non-outliers outliers start: 444 outliers final: 430 residues processed: 18 average time/residue: 0.7391 time to fit residues: 31.0550 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 924 random chunks: chunk 827 optimal weight: 0.9980 chunk 544 optimal weight: 9.9990 chunk 877 optimal weight: 5.9990 chunk 535 optimal weight: 4.9990 chunk 416 optimal weight: 5.9990 chunk 610 optimal weight: 8.9990 chunk 920 optimal weight: 5.9990 chunk 847 optimal weight: 3.9990 chunk 733 optimal weight: 2.9990 chunk 76 optimal weight: 9.9990 chunk 566 optimal weight: 6.9990 overall best weight: 3.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 463 ASN ** A 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 720 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 773 ASN B 720 ASN ** C 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 773 ASN D 371 ASN ** D 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 773 ASN ** G 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 759 GLN L 463 ASN ** M 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 342 ASN N 425 GLN ** N 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8687 moved from start: 0.2541 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= 0.394 Angle : 0.688 16.227 100534 Z= 0.367 Chirality : 0.050 0.196 11312 Planarity : 0.005 0.069 13132 Dihedral : 5.774 27.255 9996 Min Nonbonded Distance : 2.036 Molprobity Statistics. All-atom Clashscore : 8.79 Ramachandran Plot: Outliers : 0.09 % Allowed : 8.94 % Favored : 90.97 % Rotamer Outliers : 5.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.70 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.32 (0.09), residues: 9212 helix: -0.09 (0.15), residues: 1204 sheet: 0.40 (0.10), residues: 2716 loop : -1.85 (0.08), residues: 5292 ********************** 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 1060 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 465 poor density : 595 time to evaluate : 6.567 Fit side-chains revert: symmetry clash outliers start: 465 outliers final: 424 residues processed: 1045 average time/residue: 1.1140 time to fit residues: 1690.4130 Evaluate side-chains 1005 residues out of total 8204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 424 poor density : 581 time to evaluate : 6.502 Switching outliers to nearest non-outliers outliers start: 424 outliers final: 419 residues processed: 10 average time/residue: 0.8144 time to fit residues: 21.8405 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 924 random chunks: chunk 449 optimal weight: 10.0000 chunk 582 optimal weight: 9.9990 chunk 780 optimal weight: 9.9990 chunk 224 optimal weight: 0.9980 chunk 675 optimal weight: 9.9990 chunk 108 optimal weight: 7.9990 chunk 203 optimal weight: 0.9980 chunk 734 optimal weight: 0.9990 chunk 307 optimal weight: 1.9990 chunk 753 optimal weight: 0.8980 chunk 92 optimal weight: 2.9990 overall best weight: 1.1784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 720 ASN A 773 ASN B 720 ASN ** C 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 773 ASN D 371 ASN ** D 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 648 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 773 ASN ** E 648 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 759 GLN M 463 ASN ** M 682 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 425 GLN N 432 ASN ** N 636 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3555 r_free = 0.3555 target = 0.133350 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3236 r_free = 0.3236 target = 0.107766 restraints weight = 94862.112| |-----------------------------------------------------------------------------| r_work (start): 0.3207 rms_B_bonded: 1.72 r_work: 0.3180 rms_B_bonded: 1.49 restraints_weight: 0.5000 r_work: 0.3162 rms_B_bonded: 1.51 restraints_weight: 0.2500 r_work: 0.3142 rms_B_bonded: 1.65 restraints_weight: 0.1250 r_work: 0.3118 rms_B_bonded: 1.91 restraints_weight: 0.0625 r_work: 0.3086 rms_B_bonded: 2.33 restraints_weight: 0.0312 r_work: 0.3044 rms_B_bonded: 2.96 restraints_weight: 0.0156 r_work: 0.2988 rms_B_bonded: 3.91 restraints_weight: 0.0078 r_work (final): 0.2988 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8717 moved from start: 0.2741 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.043 74060 Z= 0.175 Angle : 0.590 14.782 100534 Z= 0.313 Chirality : 0.046 0.202 11312 Planarity : 0.004 0.076 13132 Dihedral : 5.260 27.079 9996 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 8.29 Ramachandran Plot: Outliers : 0.01 % Allowed : 7.56 % Favored : 92.43 % Rotamer Outliers : 5.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.70 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.14 (0.09), residues: 9212 helix: 0.19 (0.15), residues: 1218 sheet: 0.51 (0.10), residues: 2681 loop : -1.75 (0.08), residues: 5313 =============================================================================== Job complete usr+sys time: 24260.74 seconds wall clock time: 423 minutes 19.96 seconds (25399.96 seconds total)